 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2021 13:34:31) complex          
  
 executed on             LinuxIFC date 2021.12.16  20:40:51
 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
  velocities in cartesian coordinates
 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  0.749  0.750-   3 3.10   3 3.10   2 3.11   2 3.11   2 3.11   2 3.11
   2  0.250  0.250  0.750-   4 3.10   4 3.10   1 3.11   1 3.11   1 3.11   1 3.11
   3  0.750  0.750  0.250-   1 3.10   1 3.10   4 3.11   4 3.11   4 3.11   4 3.11
   4  0.250  0.251  0.250-   2 3.10   2 3.10   3 3.11   3 3.11   3 3.11   3 3.11
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     7.6170615811
 B/A-ratio  =     0.5775425469
 C/A-ratio  =     1.4143158027
 COS(beta)  =    -0.9432541641
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -5.0077984959,  -5.7394757039)
 A2 = (  -4.3991771454,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   9.3762687895,   5.3048672490)


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
  0.028414  0.000000  0.000000      2.000000
  0.056829  0.000000  0.000000      2.000000
  0.085243  0.000000  0.000000      2.000000
  0.113658  0.000000  0.000000      1.000000
  0.000000  0.028322 -0.002933      2.000000
  0.028414  0.028322 -0.002933      4.000000
  0.056829  0.028322 -0.002933      4.000000
  0.085243  0.028322 -0.002933      4.000000
  0.113658  0.028322 -0.002933      2.000000
  0.000000  0.056645 -0.005866      2.000000
  0.028414  0.056645 -0.005866      4.000000
  0.056829  0.056645 -0.005866      4.000000
  0.085243  0.056645 -0.005866      4.000000
  0.113658  0.056645 -0.005866      2.000000
  0.000000  0.084967 -0.008798      2.000000
  0.028414  0.084967 -0.008798      4.000000
  0.056829  0.084967 -0.008798      4.000000
  0.085243  0.084967 -0.008798      4.000000
  0.113658  0.084967 -0.008798      2.000000
  0.000000  0.113289 -0.011731      1.000000
  0.028414  0.113289 -0.011731      2.000000
  0.056829  0.113289 -0.011731      2.000000
  0.085243  0.113289 -0.011731      2.000000
  0.113658  0.113289 -0.011731      1.000000
  0.000000  0.003190  0.032063      2.000000
  0.028414  0.003190  0.032063      4.000000
  0.056829  0.003190  0.032063      4.000000
  0.085243  0.003190  0.032063      4.000000
  0.113658  0.003190  0.032063      2.000000
  0.000000  0.031512  0.029130      2.000000
  0.028414  0.031512  0.029130      4.000000
  0.056829  0.031512  0.029130      4.000000
  0.085243  0.031512  0.029130      4.000000
  0.113658  0.031512  0.029130      2.000000
  0.000000  0.059835  0.026198      2.000000
  0.028414  0.059835  0.026198      4.000000
  0.056829  0.059835  0.026198      4.000000
  0.085243  0.059835  0.026198      4.000000
  0.113658  0.059835  0.026198      2.000000
  0.000000  0.088157  0.023265      2.000000
  0.028414  0.088157  0.023265      4.000000
  0.056829  0.088157  0.023265      4.000000
  0.085243  0.088157  0.023265      4.000000
  0.113658  0.088157  0.023265      2.000000
  0.000000  0.116479  0.020332      2.000000
  0.028414  0.116479  0.020332      4.000000
  0.056829  0.116479  0.020332      4.000000
  0.085243  0.116479  0.020332      4.000000
  0.113658  0.116479  0.020332      2.000000
  0.000000 -0.081777  0.040862      2.000000
  0.028414 -0.081777  0.040862      4.000000
  0.056829 -0.081777  0.040862      4.000000
  0.085243 -0.081777  0.040862      4.000000
  0.113658 -0.081777  0.040862      2.000000
  0.000000 -0.053455  0.037929      2.000000
  0.028414 -0.053455  0.037929      4.000000
  0.056829 -0.053455  0.037929      4.000000
  0.085243 -0.053455  0.037929      4.000000
  0.113658 -0.053455  0.037929      2.000000
  0.000000 -0.025132  0.034996      2.000000
  0.028414 -0.025132  0.034996      4.000000
  0.056829 -0.025132  0.034996      4.000000
  0.085243 -0.025132  0.034996      4.000000
  0.113658 -0.025132  0.034996      2.000000
  0.000000  0.006380  0.064126      2.000000
  0.028414  0.006380  0.064126      4.000000
  0.056829  0.006380  0.064126      4.000000
  0.085243  0.006380  0.064126      4.000000
  0.113658  0.006380  0.064126      2.000000
  0.000000  0.034702  0.061194      2.000000
  0.028414  0.034702  0.061194      4.000000
  0.056829  0.034702  0.061194      4.000000
  0.085243  0.034702  0.061194      4.000000
  0.113658  0.034702  0.061194      2.000000
  0.000000  0.063024  0.058261      2.000000
  0.028414  0.063024  0.058261      4.000000
  0.056829  0.063024  0.058261      4.000000
  0.085243  0.063024  0.058261      4.000000
  0.113658  0.063024  0.058261      2.000000
  0.000000  0.091347  0.055328      2.000000
  0.028414  0.091347  0.055328      4.000000
  0.056829  0.091347  0.055328      4.000000
  0.085243  0.091347  0.055328      4.000000
  0.113658  0.091347  0.055328      2.000000
  0.000000  0.119669  0.052395      2.000000
  0.028414  0.119669  0.052395      4.000000
  0.056829  0.119669  0.052395      4.000000
  0.085243  0.119669  0.052395      4.000000
  0.113658  0.119669  0.052395      2.000000
  0.000000 -0.078587  0.072925      2.000000
  0.028414 -0.078587  0.072925      4.000000
  0.056829 -0.078587  0.072925      4.000000
  0.085243 -0.078587  0.072925      4.000000
  0.113658 -0.078587  0.072925      2.000000
  0.000000 -0.050265  0.069992      2.000000
  0.028414 -0.050265  0.069992      4.000000
  0.056829 -0.050265  0.069992      4.000000
  0.085243 -0.050265  0.069992      4.000000
  0.113658 -0.050265  0.069992      2.000000
  0.000000 -0.021943  0.067059      2.000000
  0.028414 -0.021943  0.067059      4.000000
  0.056829 -0.021943  0.067059      4.000000
  0.085243 -0.021943  0.067059      4.000000
  0.113658 -0.021943  0.067059      2.000000
 
 TETIRR: Found    960 inequivalent tetrahedra from     1920


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




 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 =  17280
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   8198
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   30
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   60
   support grid    NGXF=    48 NGYF=   48 NGZF=   60
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of   9.07,  9.09,  8.03 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  18.14, 18.18, 16.07 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.   7.17  7.16 10.12*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  380.5 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  5; NELMDL= -5     # 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 = 0.1E-03   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    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=  -0.442E-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 =    -5;   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 = 0.0000     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.               =      29.97       202.24
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.901246  1.703108 11.051253  0.812244
  Thomas-Fermi vector in A             =   2.024303
 
 Write flags
   LWAVE        =      T    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



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


 Static calculation
 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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  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


 
 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
   0.02841440  0.00000000  0.00000000       0.006
   0.05682881  0.00000000  0.00000000       0.006
   0.08524321  0.00000000  0.00000000       0.006
   0.11365762  0.00000000  0.00000000       0.003
   0.00000000  0.02832236 -0.00293279       0.006
   0.02841440  0.02832236 -0.00293279       0.013
   0.05682881  0.02832236 -0.00293279       0.013
   0.08524321  0.02832236 -0.00293279       0.013
   0.11365762  0.02832236 -0.00293279       0.006
   0.00000000  0.05664472 -0.00586558       0.006
   0.02841440  0.05664472 -0.00586558       0.013
   0.05682881  0.05664472 -0.00586558       0.013
   0.08524321  0.05664472 -0.00586558       0.013
   0.11365762  0.05664472 -0.00586558       0.006
   0.00000000  0.08496708 -0.00879837       0.006
   0.02841440  0.08496708 -0.00879837       0.013
   0.05682881  0.08496708 -0.00879837       0.013
   0.08524321  0.08496708 -0.00879837       0.013
   0.11365762  0.08496708 -0.00879837       0.006
   0.00000000  0.11328944 -0.01173115       0.003
   0.02841440  0.11328944 -0.01173115       0.006
   0.05682881  0.11328944 -0.01173115       0.006
   0.08524321  0.11328944 -0.01173115       0.006
   0.11365762  0.11328944 -0.01173115       0.003
   0.00000000  0.00318989  0.03206315       0.006
   0.02841440  0.00318989  0.03206315       0.013
   0.05682881  0.00318989  0.03206315       0.013
   0.08524321  0.00318989  0.03206315       0.013
   0.11365762  0.00318989  0.03206315       0.006
   0.00000000  0.03151224  0.02913037       0.006
   0.02841440  0.03151224  0.02913037       0.013
   0.05682881  0.03151224  0.02913037       0.013
   0.08524321  0.03151224  0.02913037       0.013
   0.11365762  0.03151224  0.02913037       0.006
   0.00000000  0.05983460  0.02619758       0.006
   0.02841440  0.05983460  0.02619758       0.013
   0.05682881  0.05983460  0.02619758       0.013
   0.08524321  0.05983460  0.02619758       0.013
   0.11365762  0.05983460  0.02619758       0.006
   0.00000000  0.08815696  0.02326479       0.006
   0.02841440  0.08815696  0.02326479       0.013
   0.05682881  0.08815696  0.02326479       0.013
   0.08524321  0.08815696  0.02326479       0.013
   0.11365762  0.08815696  0.02326479       0.006
   0.00000000  0.11647932  0.02033200       0.006
   0.02841440  0.11647932  0.02033200       0.013
   0.05682881  0.11647932  0.02033200       0.013
   0.08524321  0.11647932  0.02033200       0.013
   0.11365762  0.11647932  0.02033200       0.006
   0.00000000 -0.08177719  0.04086152       0.006
   0.02841440 -0.08177719  0.04086152       0.013
   0.05682881 -0.08177719  0.04086152       0.013
   0.08524321 -0.08177719  0.04086152       0.013
   0.11365762 -0.08177719  0.04086152       0.006
   0.00000000 -0.05345483  0.03792873       0.006
   0.02841440 -0.05345483  0.03792873       0.013
   0.05682881 -0.05345483  0.03792873       0.013
   0.08524321 -0.05345483  0.03792873       0.013
   0.11365762 -0.05345483  0.03792873       0.006
   0.00000000 -0.02513247  0.03499594       0.006
   0.02841440 -0.02513247  0.03499594       0.013
   0.05682881 -0.02513247  0.03499594       0.013
   0.08524321 -0.02513247  0.03499594       0.013
   0.11365762 -0.02513247  0.03499594       0.006
   0.00000000  0.00637977  0.06412631       0.006
   0.02841440  0.00637977  0.06412631       0.013
   0.05682881  0.00637977  0.06412631       0.013
   0.08524321  0.00637977  0.06412631       0.013
   0.11365762  0.00637977  0.06412631       0.006
   0.00000000  0.03470213  0.06119352       0.006
   0.02841440  0.03470213  0.06119352       0.013
   0.05682881  0.03470213  0.06119352       0.013
   0.08524321  0.03470213  0.06119352       0.013
   0.11365762  0.03470213  0.06119352       0.006
   0.00000000  0.06302449  0.05826073       0.006
   0.02841440  0.06302449  0.05826073       0.013
   0.05682881  0.06302449  0.05826073       0.013
   0.08524321  0.06302449  0.05826073       0.013
   0.11365762  0.06302449  0.05826073       0.006
   0.00000000  0.09134685  0.05532794       0.006
   0.02841440  0.09134685  0.05532794       0.013
   0.05682881  0.09134685  0.05532794       0.013
   0.08524321  0.09134685  0.05532794       0.013
   0.11365762  0.09134685  0.05532794       0.006
   0.00000000  0.11966921  0.05239516       0.006
   0.02841440  0.11966921  0.05239516       0.013
   0.05682881  0.11966921  0.05239516       0.013
   0.08524321  0.11966921  0.05239516       0.013
   0.11365762  0.11966921  0.05239516       0.006
   0.00000000 -0.07858731  0.07292468       0.006
   0.02841440 -0.07858731  0.07292468       0.013
   0.05682881 -0.07858731  0.07292468       0.013
   0.08524321 -0.07858731  0.07292468       0.013
   0.11365762 -0.07858731  0.07292468       0.006
   0.00000000 -0.05026495  0.06999189       0.006
   0.02841440 -0.05026495  0.06999189       0.013
   0.05682881 -0.05026495  0.06999189       0.013
   0.08524321 -0.05026495  0.06999189       0.013
   0.11365762 -0.05026495  0.06999189       0.006
   0.00000000 -0.02194259  0.06705910       0.006
   0.02841440 -0.02194259  0.06705910       0.013
   0.05682881 -0.02194259  0.06705910       0.013
   0.08524321 -0.02194259  0.06705910       0.013
   0.11365762 -0.02194259  0.06705910       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  0.74940332  0.74976478
   0.25000000  0.24965033  0.75040148
   0.75000000  0.75034967  0.24959854
   0.25000000  0.25059668  0.25023519
 
 position of ions in cartesian coordinates  (Angst):
   3.29938286  3.75309192  4.30341384
   1.09979429  1.57034289  4.52454174
   3.29938286  3.43745562  1.21493406
   1.09979429  1.25470656  1.43606168
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    2173
 k-point  2 :   0.1250 0.0000 0.0000  plane waves:    2185
 k-point  3 :   0.2500 0.0000 0.0000  plane waves:    2186
 k-point  4 :   0.3750 0.0000 0.0000  plane waves:    2180
 k-point  5 :   0.5000 0.0000 0.0000  plane waves:    2186
 k-point  6 :   0.0000 0.1250 0.0000  plane waves:    2185
 k-point  7 :   0.1250 0.1250 0.0000  plane waves:    2164
 k-point  8 :   0.2500 0.1250 0.0000  plane waves:    2176
 k-point  9 :   0.3750 0.1250 0.0000  plane waves:    2180
 k-point 10 :   0.5000 0.1250 0.0000  plane waves:    2176
 k-point 11 :   0.0000 0.2500 0.0000  plane waves:    2185
 k-point 12 :   0.1250 0.2500 0.0000  plane waves:    2176
 k-point 13 :   0.2500 0.2500 0.0000  plane waves:    2174
 k-point 14 :   0.3750 0.2500 0.0000  plane waves:    2165
 k-point 15 :   0.5000 0.2500 0.0000  plane waves:    2160
 k-point 16 :   0.0000 0.3750-0.0000  plane waves:    2187
 k-point 17 :   0.1250 0.3750-0.0000  plane waves:    2183
 k-point 18 :   0.2500 0.3750-0.0000  plane waves:    2166
 k-point 19 :   0.3750 0.3750-0.0000  plane waves:    2181
 k-point 20 :   0.5000 0.3750-0.0000  plane waves:    2178
 k-point 21 :   0.0000 0.5000 0.0000  plane waves:    2186
 k-point 22 :   0.1250 0.5000 0.0000  plane waves:    2176
 k-point 23 :   0.2500 0.5000 0.0000  plane waves:    2162
 k-point 24 :   0.3750 0.5000 0.0000  plane waves:    2176
 k-point 25 :   0.5000 0.5000 0.0000  plane waves:    2212
 k-point 26 :   0.0000 0.0000 0.2000  plane waves:    2161
 k-point 27 :   0.1250 0.0000 0.2000  plane waves:    2169
 k-point 28 :   0.2500 0.0000 0.2000  plane waves:    2175
 k-point 29 :   0.3750 0.0000 0.2000  plane waves:    2176
 k-point 30 :   0.5000 0.0000 0.2000  plane waves:    2182
 k-point 31 :   0.0000 0.1250 0.2000  plane waves:    2173
 k-point 32 :   0.1250 0.1250 0.2000  plane waves:    2165
 k-point 33 :   0.2500 0.1250 0.2000  plane waves:    2177
 k-point 34 :   0.3750 0.1250 0.2000  plane waves:    2179
 k-point 35 :   0.5000 0.1250 0.2000  plane waves:    2178
 k-point 36 :   0.0000 0.2500 0.2000  plane waves:    2179
 k-point 37 :   0.1250 0.2500 0.2000  plane waves:    2178
 k-point 38 :   0.2500 0.2500 0.2000  plane waves:    2173
 k-point 39 :   0.3750 0.2500 0.2000  plane waves:    2178
 k-point 40 :   0.5000 0.2500 0.2000  plane waves:    2178
 k-point 41 :   0.0000 0.3750 0.2000  plane waves:    2175
 k-point 42 :   0.1250 0.3750 0.2000  plane waves:    2180
 k-point 43 :   0.2500 0.3750 0.2000  plane waves:    2179
 k-point 44 :   0.3750 0.3750 0.2000  plane waves:    2182
 k-point 45 :   0.5000 0.3750 0.2000  plane waves:    2182
 k-point 46 :   0.0000 0.5000 0.2000  plane waves:    2186
 k-point 47 :   0.1250 0.5000 0.2000  plane waves:    2186
 k-point 48 :   0.2500 0.5000 0.2000  plane waves:    2176
 k-point 49 :   0.3750 0.5000 0.2000  plane waves:    2183
 k-point 50 :   0.5000 0.5000 0.2000  plane waves:    2194
 k-point 51 :   0.0000-0.3750 0.2000  plane waves:    2180
 k-point 52 :   0.1250-0.3750 0.2000  plane waves:    2180
 k-point 53 :   0.2500-0.3750 0.2000  plane waves:    2178
 k-point 54 :   0.3750-0.3750 0.2000  plane waves:    2176
 k-point 55 :   0.5000-0.3750 0.2000  plane waves:    2184
 k-point 56 :   0.0000-0.2500 0.2000  plane waves:    2179
 k-point 57 :   0.1250-0.2500 0.2000  plane waves:    2177
 k-point 58 :   0.2500-0.2500 0.2000  plane waves:    2176
 k-point 59 :   0.3750-0.2500 0.2000  plane waves:    2180
 k-point 60 :   0.5000-0.2500 0.2000  plane waves:    2178
 k-point 61 :   0.0000-0.1250 0.2000  plane waves:    2169
 k-point 62 :   0.1250-0.1250 0.2000  plane waves:    2165
 k-point 63 :   0.2500-0.1250 0.2000  plane waves:    2178
 k-point 64 :   0.3750-0.1250 0.2000  plane waves:    2175
 k-point 65 :   0.5000-0.1250 0.2000  plane waves:    2176
 k-point 66 :   0.0000 0.0000 0.4000  plane waves:    2169
 k-point 67 :   0.1250 0.0000 0.4000  plane waves:    2165
 k-point 68 :   0.2500 0.0000 0.4000  plane waves:    2176
 k-point 69 :   0.3750 0.0000 0.4000  plane waves:    2194
 k-point 70 :   0.5000 0.0000 0.4000  plane waves:    2168
 k-point 71 :   0.0000 0.1250 0.4000  plane waves:    2161
 k-point 72 :   0.1250 0.1250 0.4000  plane waves:    2161
 k-point 73 :   0.2500 0.1250 0.4000  plane waves:    2171
 k-point 74 :   0.3750 0.1250 0.4000  plane waves:    2188
 k-point 75 :   0.5000 0.1250 0.4000  plane waves:    2190
 k-point 76 :   0.0000 0.2500 0.4000  plane waves:    2175
 k-point 77 :   0.1250 0.2500 0.4000  plane waves:    2172
 k-point 78 :   0.2500 0.2500 0.4000  plane waves:    2186
 k-point 79 :   0.3750 0.2500 0.4000  plane waves:    2177
 k-point 80 :   0.5000 0.2500 0.4000  plane waves:    2186
 k-point 81 :   0.0000 0.3750 0.4000  plane waves:    2193
 k-point 82 :   0.1250 0.3750 0.4000  plane waves:    2187
 k-point 83 :   0.2500 0.3750 0.4000  plane waves:    2177
 k-point 84 :   0.3750 0.3750 0.4000  plane waves:    2187
 k-point 85 :   0.5000 0.3750 0.4000  plane waves:    2186
 k-point 86 :   0.0000 0.5000 0.4000  plane waves:    2172
 k-point 87 :   0.1250 0.5000 0.4000  plane waves:    2187
 k-point 88 :   0.2500 0.5000 0.4000  plane waves:    2186
 k-point 89 :   0.3750 0.5000 0.4000  plane waves:    2183
 k-point 90 :   0.5000 0.5000 0.4000  plane waves:    2184
 k-point 91 :   0.0000-0.3750 0.4000  plane waves:    2184
 k-point 92 :   0.1250-0.3750 0.4000  plane waves:    2188
 k-point 93 :   0.2500-0.3750 0.4000  plane waves:    2178
 k-point 94 :   0.3750-0.3750 0.4000  plane waves:    2190
 k-point 95 :   0.5000-0.3750 0.4000  plane waves:    2188
 k-point 96 :   0.0000-0.2500 0.4000  plane waves:    2176
 k-point 97 :   0.1250-0.2500 0.4000  plane waves:    2174
 k-point 98 :   0.2500-0.2500 0.4000  plane waves:    2182
 k-point 99 :   0.3750-0.2500 0.4000  plane waves:    2179
 k-point ** :   0.5000-0.2500 0.4000  plane waves:    2182
 k-point ** :   0.0000-0.1250 0.4000  plane waves:    2162
 k-point ** :   0.1250-0.1250 0.4000  plane waves:    2166
 k-point ** :   0.2500-0.1250 0.4000  plane waves:    2173
 k-point ** :   0.3750-0.1250 0.4000  plane waves:    2185
 k-point ** :   0.5000-0.1250 0.4000  plane waves:    2190

 maximum and minimum number of plane-waves per node :       290      255

 maximum number of plane-waves:      2212
 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    34595. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3163. kBytes
   fftplans  :        175. kBytes
   grid      :        228. kBytes
   one-center:          8. kBytes
   wavefun   :       1021. 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  = 60)
  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=   0.359
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 3x 2x 3

    FEWALD:  cpu time    0.0014: real time    0.0046


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


    POTLOK:  cpu time    0.0123: real time    0.0836
    SETDIJ:  cpu time    0.0202: real time    0.0329
     EDDAV:  cpu time    0.8743: real time    1.0273
 BZINTS: Fermi energy: 14.845171; 20.000000 electrons
         Band energy: 128.034539;  BLOECHL correction: -0.151983
       DOS:  cpu time    0.0323: real time    0.1086
    --------------------------------------------
      LOOP:  cpu time    0.9391: real time    1.2523

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.7369591E+02  (-0.5914866E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95500439
  Ewald energy   TEWEN  =      -657.67260217
  -Hartree energ DENC   =       -20.45524577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88254834
  PAW double counting   =       654.71788038     -438.89389252
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       128.03453946
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        73.69591022 eV

  energy without entropy =       73.69591022  energy(sigma->0) =       73.69591022


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




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


     EDDAV:  cpu time    1.0536: real time    1.0732
 BZINTS: Fermi energy:  7.325716; 20.000000 electrons
         Band energy:  42.336375;  BLOECHL correction: -0.028638
       DOS:  cpu time    0.0236: real time    0.0236
    --------------------------------------------
      LOOP:  cpu time    1.0771: real time    1.0967

 eigenvalue-minimisations  :  4520
 total energy-change (2. order) :-0.8569816E+02  (-0.8374783E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95500439
  Ewald energy   TEWEN  =      -657.67260217
  -Hartree energ DENC   =       -20.45524577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88254834
  PAW double counting   =       654.71788038     -438.89389252
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        42.33637515
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.00225409 eV

  energy without entropy =      -12.00225409  energy(sigma->0) =      -12.00225409


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




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


     EDDAV:  cpu time    0.9709: real time    0.9888
 BZINTS: Fermi energy:  7.002404; 20.000000 electrons
         Band energy:  38.013224;  BLOECHL correction: -0.011406
       DOS:  cpu time    0.0231: real time    0.0231
    --------------------------------------------
      LOOP:  cpu time    0.9939: real time    1.0118

 eigenvalue-minimisations  :  4256
 total energy-change (2. order) :-0.4323151E+01  (-0.4300606E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95500439
  Ewald energy   TEWEN  =      -657.67260217
  -Hartree energ DENC   =       -20.45524577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88254834
  PAW double counting   =       654.71788038     -438.89389252
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        38.01322373
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.32540550 eV

  energy without entropy =      -16.32540550  energy(sigma->0) =      -16.32540550


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




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


     EDDAV:  cpu time    0.9486: real time    0.9627
 BZINTS: Fermi energy:  7.000059; 20.000000 electrons
         Band energy:  37.975717;  BLOECHL correction: -0.011375
       DOS:  cpu time    0.0224: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time    0.9710: real time    0.9851

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.3750723E-01  (-0.3750322E-01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95500439
  Ewald energy   TEWEN  =      -657.67260217
  -Hartree energ DENC   =       -20.45524577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88254834
  PAW double counting   =       654.71788038     -438.89389252
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        37.97571650
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36291274 eV

  energy without entropy =      -16.36291274  energy(sigma->0) =      -16.36291274


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




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


     EDDAV:  cpu time    0.9867: real time    1.0025
 BZINTS: Fermi energy:  7.000049; 20.000000 electrons
         Band energy:  37.975098;  BLOECHL correction: -0.011375
       DOS:  cpu time    0.0231: real time    0.0231
    CHARGE:  cpu time    0.0137: real time    0.1828
    MIXING:  cpu time    0.0018: real time    0.0547
    --------------------------------------------
      LOOP:  cpu time    1.0254: real time    1.2632

 eigenvalue-minimisations  :  4264
 total energy-change (2. order) :-0.6183136E-03  (-0.6175698E-03)
 number of electron      19.9999996 magnetization 
 augmentation part       -3.1740471 magnetization 

 Broyden mixing:
  rms(total) = 0.38707E+00    rms(broyden)= 0.38707E+00
  rms(prec ) = 0.41855E+00
  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   =       -20.45524577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.88254834
  PAW double counting   =       654.71788038     -438.89389252
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        37.97509819
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36353105 eV

  energy without entropy =      -16.36353105  energy(sigma->0) =      -16.36353105


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




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


    POTLOK:  cpu time    0.0028: real time    0.0106
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.9449: real time    0.9553
 BZINTS: Fermi energy:  6.999540; 20.000000 electrons
         Band energy:  37.964153;  BLOECHL correction: -0.011428
       DOS:  cpu time    0.0223: real time    0.0223
    CHARGE:  cpu time    0.0099: real time    0.0099
    MIXING:  cpu time    0.0011: real time    0.0147
    --------------------------------------------
      LOOP:  cpu time    0.9826: real time    1.0142

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.1091839E-01  (-0.3289998E-03)
 number of electron      19.9999996 magnetization 
 augmentation part       -3.1778278 magnetization 

 Broyden mixing:
  rms(total) = 0.22897E+00    rms(broyden)= 0.22897E+00
  rms(prec ) = 0.25093E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4401
  2.4401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95500439
  Ewald energy   TEWEN  =      -657.67260217
  -Hartree energ DENC   =       -20.51135456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.74981463
  PAW double counting   =       832.71230627     -616.96491673
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        37.96415321
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37444945 eV

  energy without entropy =      -16.37444945  energy(sigma->0) =      -16.37444945


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




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


    POTLOK:  cpu time    0.0020: real time    0.0114
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9012: real time    0.9077
 BZINTS: Fermi energy:  7.004351; 20.000000 electrons
         Band energy:  38.058487;  BLOECHL correction: -0.011493
       DOS:  cpu time    0.0230: real time    0.0230
    CHARGE:  cpu time    0.0096: real time    0.0096
    MIXING:  cpu time    0.0005: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.9375: real time    0.9549

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.7481234E-02  (-0.6890173E-03)
 number of electron      19.9999996 magnetization 
 augmentation part       -3.1835691 magnetization 

 Broyden mixing:
  rms(total) = 0.10910E-01    rms(broyden)= 0.10910E-01
  rms(prec ) = 0.17226E-01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95500439
  Ewald energy   TEWEN  =      -657.67260217
  -Hartree energ DENC   =       -20.71978409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.52557901
  PAW double counting   =      1153.24280978     -937.61304145
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        38.05848709
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38193068 eV

  energy without entropy =      -16.38193068  energy(sigma->0) =      -16.38193068


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




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


    POTLOK:  cpu time    0.0020: real time    0.0119
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.9722: real time    0.9784
 BZINTS: Fermi energy:  7.009140; 20.000000 electrons
         Band energy:  38.156663;  BLOECHL correction: -0.011501
       DOS:  cpu time    0.0217: real time    0.0217
    CHARGE:  cpu time    0.0094: real time    0.0094
    MIXING:  cpu time    0.0003: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    1.0069: real time    1.0233

 eigenvalue-minimisations  :  4296
 total energy-change (2. order) :-0.3454604E-03  (-0.3233857E-04)
 number of electron      19.9999996 magnetization 
 augmentation part       -3.1835811 magnetization 

 Broyden mixing:
  rms(total) = 0.18620E-02    rms(broyden)= 0.18620E-02
  rms(prec ) = 0.29446E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1451
  1.0569  2.5128  2.8655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95500439
  Ewald energy   TEWEN  =      -657.67260217
  -Hartree energ DENC   =       -20.83853347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49909159
  PAW double counting   =      1142.94051063     -927.31700181
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        38.15666310
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38227614 eV

  energy without entropy =      -16.38227614  energy(sigma->0) =      -16.38227614


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




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


    POTLOK:  cpu time    0.0026: real time    0.0130
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.8957: real time    0.9017
 BZINTS: Fermi energy:  7.010071; 20.000000 electrons
         Band energy:  38.176732;  BLOECHL correction: -0.011502
       DOS:  cpu time    0.0229: real time    0.0229
    CHARGE:  cpu time    0.0098: real time    0.0098
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9324: real time    0.9489

 eigenvalue-minimisations  :  3768
 total energy-change (2. order) :-0.2044991E-04  (-0.1734267E-05)
 number of electron      19.9999996 magnetization 
 augmentation part       -3.1834688 magnetization 

 Broyden mixing:
  rms(total) = 0.48831E-03    rms(broyden)= 0.48831E-03
  rms(prec ) = 0.77572E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2436
  0.9797  3.0863  2.4541  2.4541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95500439
  Ewald energy   TEWEN  =      -657.67260217
  -Hartree energ DENC   =       -20.86274496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49462590
  PAW double counting   =      1140.25330759     -924.63014212
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        38.17673180
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38229659 eV

  energy without entropy =      -16.38229659  energy(sigma->0) =      -16.38229659


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




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


    POTLOK:  cpu time    0.0020: real time    0.0118
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.7419: real time    0.7516
 BZINTS: Fermi energy:  7.010192; 20.000000 electrons
         Band energy:  38.180786;  BLOECHL correction: -0.011503
       DOS:  cpu time    0.0224: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time    0.7675: real time    0.7870

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3116227E-05  (-0.4710363E-06)
 number of electron      19.9999996 magnetization 
 augmentation part       -3.1834688 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.95500439
  Ewald energy   TEWEN  =      -657.67260217
  -Hartree energ DENC   =       -20.86802523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -183.49431069
  PAW double counting   =      1140.32295062     -924.69887752
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        38.18078611
  atomic energy  EATOM  =       599.80278356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.38229971 eV

  energy without entropy =      -16.38229971  energy(sigma->0) =      -16.38229971


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -85.8613       2 -85.8613       3 -85.8613       4 -85.8613
 
 
 
 E-fermi :   7.0102     XC(G=0):  -9.6033     alpha+bet :-11.9456


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2728      2.00000
      2      -2.8617      2.00000
      3      -0.3304      2.00000
      4       1.5359      2.00000
      5       2.5221      2.00000
      6       3.5472      2.00000
      7       3.5711      2.00000
      8       5.4490      2.00000
      9       5.4599      2.00000
     10       5.4982      2.00000
     11       9.2748      0.00000
     12      10.3139      0.00000
     13      10.3255      0.00000
     14      10.3610      0.00000
     15      11.8993      0.00000
     16      11.9039      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1603      2.00000
      2      -2.7475      2.00000
      3      -0.7332      2.00000
      4       1.6432      2.00000
      5       1.9956      2.00000
      6       3.7102      2.00000
      7       3.8321      2.00000
      8       5.2449      2.00000
      9       5.6286      2.00000
     10       5.8991      2.00000
     11       9.5673      0.00000
     12       9.6898      0.00000
     13       9.7403      0.00000
     14      10.4702      0.00000
     15      11.5850      0.00000
     16      11.7116      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8252      2.00000
      2      -2.4063      2.00000
      3      -1.6261      2.00000
      4       0.9563      2.00000
      5       1.9606      2.00000
      6       4.1249      2.00000
      7       4.4617      2.00000
      8       4.6691      2.00000
      9       6.0569      2.00000
     10       6.7324      2.00221
     11       8.2199      0.00000
     12       8.4767      0.00000
     13      10.2426      0.00000
     14      10.7973      0.00000
     15      10.8081      0.00000
     16      11.0383      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2752      2.00000
      2      -2.6185      2.00000
      3      -1.8438      2.00000
      4      -0.1189      2.00000
      5       2.4712      2.00000
      6       3.9115      2.00000
      7       4.8062      2.00000
      8       5.2440      2.00000
      9       6.7605      2.00000
     10       6.8938      1.99743
     11       7.2552      0.00000
     12       7.6331      0.00000
     13       8.9003      0.00000
     14       9.6697      0.00000
     15      11.3219      0.00000
     16      11.9848      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5276      2.00000
      2      -3.5276      2.00000
      3      -1.0724      2.00000
      4      -1.0724      2.00000
      5       3.1421      2.00000
      6       3.1421      2.00000
      7       5.7383      2.00000
      8       5.7383      2.00000
      9       6.1698      2.00000
     10       6.1698      2.00565
     11       7.7192      0.00000
     12       7.7192      0.00000
     13       8.6017      0.00000
     14       8.6017      0.00000
     15      12.0070      0.00000
     16      12.0070      0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1600      2.00000
      2      -2.7471      2.00000
      3      -0.7297      2.00000
      4       1.6436      2.00000
      5       2.0005      2.00000
      6       3.6870      2.00000
      7       3.8456      2.00000
      8       5.2474      2.00000
      9       5.6047      2.00000
     10       5.9119      2.00000
     11       9.5709      0.00000
     12       9.6765      0.00000
     13       9.7486      0.00000
     14      10.4706      0.00000
     15      11.5891      0.00000
     16      11.7219      0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0487      2.00000
      2      -2.6337      2.00000
      3      -0.9944      2.00000
      4       1.6939      2.00000
      5       1.7495      2.00000
      6       3.1250      2.00000
      7       4.7519      2.00000
      8       5.0637      2.00000
      9       5.0968      2.00000
     10       6.8412      1.99089
     11       8.1215      0.00000
     12      10.1529      0.00000
     13      10.2806      0.00000
     14      10.5386      0.00000
     15      10.5794      0.00000
     16      11.1145      0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7177      2.00000
      2      -2.2956      2.00000
      3      -1.6965      2.00000
      4       0.8966      2.00000
      5       2.0582      2.00000
      6       3.0480      2.00000
      7       4.5940      2.00000
      8       5.0682      2.00000
      9       5.7905      2.00000
     10       6.6356      2.04030
     11       7.9702      0.00000
     12       8.8165      0.00000
     13      10.0629      0.00000
     14      10.8036      0.00000
     15      10.8953      0.00000
     16      11.3345      0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1772      2.00000
      2      -2.5867      2.00000
      3      -1.7405      2.00000
      4      -0.0740      2.00000
      5       2.5535      2.00000
      6       3.4659      2.00000
      7       3.9163      2.00000
      8       5.3241      2.00000
      9       5.5532      2.00000
     10       6.8067      1.99259
     11       7.4932      0.00000
     12       8.9763      0.00000
     13       9.0482      0.00000
     14      10.9740      0.00000
     15      11.1970      0.00000
     16      11.4003      0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4502      2.00000
      2      -3.4502      2.00000
      3      -0.9862      2.00000
      4      -0.9862      2.00000
      5       3.1964      2.00000
      6       3.1964      2.00000
      7       4.2505      2.00000
      8       4.2505      2.00000
      9       6.3875      2.00000
     10       6.3875      2.00265
     11       7.8569      0.00000
     12       7.8569      0.00000
     13      10.1136      0.00000
     14      10.1136      0.00000
     15      11.5547      0.00000
     16      11.5547      0.00000

 k-point    11 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8236      2.00000
      2      -2.4048      2.00000
      3      -1.6192      2.00000
      4       0.9644      2.00000
      5       1.9620      2.00000
      6       4.1032      2.00000
      7       4.4581      2.00000
      8       4.6739      2.00000
      9       6.0356      2.00000
     10       6.7282      2.00100
     11       8.2157      0.00000
     12       8.4588      0.00000
     13      10.2390      0.00000
     14      10.7898      0.00000
     15      10.7987      0.00000
     16      11.0639      0.00000

 k-point    12 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7166      2.00000
      2      -2.2945      2.00000
      3      -1.6917      2.00000
      4       0.9024      2.00000
      5       2.0593      2.00000
      6       3.0393      2.00000
      7       4.5974      2.00000
      8       5.0584      2.00000
      9       5.7808      2.00000
     10       6.6304      2.03924
     11       7.9613      0.00000
     12       8.8118      0.00000
     13      10.0491      0.00000
     14      10.7969      0.00000
     15      10.8962      0.00000
     16      11.3535      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4005      2.00000
      2      -1.9812      2.00000
      3      -1.9678      2.00000
      4       0.6121      2.00000
      5       2.3397      2.00000
      6       2.3432      2.00000
      7       4.3302      2.00000
      8       4.3635      2.00000
      9       5.1055      2.00000
     10       7.2761      1.17126
     11       7.2867      0.00000
     12       9.4863      0.00000
     13      10.1256      0.00000
     14      11.1402      0.00000
     15      11.1812      0.00000
     16      12.2646      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8943      2.00000
      2      -2.5454      2.00000
      3      -1.4403      2.00000
      4       0.0005      2.00000
      5       2.3131      2.00000
      6       2.7870      2.00000
      7       3.8279      2.00000
      8       3.8959      2.00000
      9       4.3676      2.00000
     10       5.9835      2.05014
     11       8.6212      0.00000
     12       9.9920      0.00000
     13      10.8083      0.00000
     14      10.8546      0.00000
     15      11.1593      0.00000
     16      11.6224      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2427      2.00000
      2      -3.2427      2.00000
      3      -0.7516      2.00000
      4      -0.7516      2.00000
      5       2.8633      2.00000
      6       2.8633      2.00000
      7       3.3363      2.00000
      8       3.3363      2.00000
      9       4.9752      2.00000
     10       4.9752      2.00000
     11       9.8040      0.00000
     12       9.8040      0.00000
     13      10.3705      0.00000
     14      10.3705      0.00000
     15      12.0188      0.00000
     16      12.0192      0.00000

 k-point    16 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.2719      2.00000
      2      -2.6115      2.00000
      3      -1.8404      2.00000
      4      -0.1114      2.00000
      5       2.4742      2.00000
      6       3.9171      2.00000
      7       4.7872      2.00000
      8       5.2287      2.00000
      9       6.7420      2.00000
     10       6.8834      1.99929
     11       7.2344      0.00000
     12       7.6174      0.00000
     13       8.8906      0.00000
     14       9.6484      0.00000
     15      11.3245      0.00000
     16      11.9701      0.00000

 k-point    17 :       0.1250    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -4.1744      2.00000
      2      -2.5806      2.00000
      3      -1.7376      2.00000
      4      -0.0674      2.00000
      5       2.5561      2.00000
      6       3.4535      2.00000
      7       3.9211      2.00000
      8       5.3147      2.00000
      9       5.5404      2.00000
     10       6.7882      1.99467
     11       7.4842      0.00000
     12       8.9557      0.00000
     13       9.0301      0.00000
     14      10.9627      0.00000
     15      11.1765      0.00000
     16      11.4025      0.00000

 k-point    18 :       0.2500    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8926      2.00000
      2      -2.5421      2.00000
      3      -1.4385      2.00000
      4       0.0042      2.00000
      5       2.3073      2.00000
      6       2.7885      2.00000
      7       3.8236      2.00000
      8       3.8984      2.00000
      9       4.3614      2.00000
     10       5.9793      2.04877
     11       8.6076      0.00000
     12       9.9869      0.00000
     13      10.7895      0.00000
     14      10.8415      0.00000
     15      11.1551      0.00000
     16      11.6236      0.00000

 k-point    19 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.4673      2.00000
      2      -2.6470      2.00000
      3      -0.9806      2.00000
      4      -0.0821      2.00000
      5       1.7452      2.00000
      6       2.6456      2.00000
      7       3.1280      2.00000
      8       3.7567      2.00000
      9       3.7901      2.00000
     10       4.7622      2.01106
     11       9.4951      0.00000
     12      10.1597      0.00000
     13      10.2701      0.00000
     14      11.9047      0.00000
     15      11.9462      0.00000
     16      12.4800      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      -0.4617      2.00000
      4      -0.4617      2.00000
      5       1.8944      2.00000
      6       1.8944      2.00000
      7       3.4914      2.00000
      8       3.4914      2.00000
      9       3.9595      2.00000
     10       3.9595      2.00000
     11       9.5695      0.00000
     12       9.5695      0.00000
     13      11.5218      0.00000
     14      11.5218      0.00000
     15      12.2927      0.00000
     16      12.2927      0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5252      2.00000
      2      -3.5194      2.00000
      3      -1.0700      2.00000
      4      -1.0636      2.00000
      5       3.1447      2.00000
      6       3.1489      2.00000
      7       5.7194      2.00000
      8       5.7267      2.00000
      9       6.1483      2.00000
     10       6.1505      2.00053
     11       7.7005      0.00000
     12       7.7086      0.00000
     13       8.5800      0.00000
     14       8.5814      0.00000
     15      12.0081      0.00000
     16      12.0136      0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4482      2.00000
      2      -3.4426      2.00000
      3      -0.9843      2.00000
      4      -0.9781      2.00000
      5       3.1985      2.00000
      6       3.2025      2.00000
      7       4.2359      2.00000
      8       4.2409      2.00000
      9       6.3727      2.00000
     10       6.3784      2.00021
     11       7.8329      0.00000
     12       7.8368      0.00000
     13      10.0900      0.00000
     14      10.0932      0.00000
     15      11.5407      0.00000
     16      11.5445      0.00000

 k-point    23 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2418      2.00000
      2      -3.2371      2.00000
      3      -0.7508      2.00000
      4      -0.7454      2.00000
      5       2.8544      2.00000
      6       2.8588      2.00000
      7       3.3373      2.00000
      8       3.3407      2.00000
      9       4.9660      2.00000
     10       4.9709      2.00000
     11       9.7811      0.00000
     12       9.7842      0.00000
     13      10.3626      0.00000
     14      10.3658      0.00000
     15      11.9970      0.00000
     16      11.9998      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.9952      2.00000
      2      -2.9922      2.00000
      3      -0.4622      2.00000
      4      -0.4587      2.00000
      5       1.8910      2.00000
      6       1.8938      2.00000
      7       3.4912      2.00000
      8       3.4934      2.00000
      9       3.9558      2.00000
     10       3.9589      2.00000
     11       9.5668      0.00000
     12       9.5686      0.00000
     13      11.5098      0.00000
     14      11.5113      0.00000
     15      12.2922      0.00000
     16      12.2946      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      -0.3160      2.00000
      4      -0.3160      2.00000
      5       1.5324      2.00000
      6       1.5324      2.00000
      7       3.5488      2.00000
      8       3.5488      2.00000
      9       3.5821      2.00000
     10       3.5821      2.00000
     11       9.2820      0.00000
     12       9.2820      0.00000
     13      12.3070      0.00000
     14      12.3070      0.00000
     15      12.3488      0.00000
     16      12.3488      0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1284      2.00000
      2      -3.2746      2.00000
      3      -0.1801      2.00000
      4       1.9246      2.00000
      5       2.2840      2.00000
      6       3.6818      2.00000
      7       3.7056      2.00000
      8       5.1977      2.00000
      9       5.2210      2.00000
     10       6.4107      2.00000
     11       8.7606      0.00000
     12       9.4118      0.00000
     13      10.4576      0.00000
     14      10.4673      0.00000
     15      11.3339      0.00000
     16      12.0475      0.00000

 k-point    27 :       0.1250    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.0159      2.00000
      2      -3.1610      2.00000
      3      -0.5843      2.00000
      4       1.4556      2.00000
      5       2.3919      2.00000
      6       3.8448      2.00000
      7       3.9683      2.00000
      8       5.3629      2.00000
      9       5.4895      2.00000
     10       6.2603      2.00000
     11       8.8611      0.00000
     12       9.7067      0.00000
     13       9.8491      0.00000
     14       9.8752      0.00000
     15      11.2993      0.00000
     16      11.5266      0.00000

 k-point    28 :       0.2500    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.6807      2.00000
      2      -2.8220      2.00000
      3      -1.4791      2.00000
      4       0.4781      2.00000
      5       2.7109      2.00000
      6       4.2599      2.00000
      7       4.5998      2.00000
      8       5.3936      2.00000
      9       5.7902      2.00000
     10       6.4958      2.00377
     11       8.3577      0.00000
     12       8.5804      0.00000
     13       9.2500      0.00000
     14       9.9513      0.00000
     15      10.4317      0.00000
     16      11.1525      0.00000

 k-point    29 :       0.3750    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.1305      2.00000
      2      -2.4727      2.00000
      3      -2.2640      2.00000
      4      -0.5646      2.00000
      5       3.2251      2.00000
      6       4.6731      2.00000
      7       4.9419      2.00000
      8       5.3826      2.00000
      9       6.4875      2.00000
     10       7.0309      1.97758
     11       7.2787     -0.00265
     12       7.3879      0.00155
     13       8.6130      0.00000
     14       9.2699      0.00000
     15       9.7523      0.00000
     16      11.2581      0.00000

 k-point    30 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.3825      2.00000
      2      -3.3825      2.00000
      3      -1.5014      2.00000
      4      -1.5014      2.00000
      5       3.9011      2.00000
      6       3.9011      2.00000
      7       5.8747      2.00000
      8       5.8747      2.00000
      9       6.3073      2.00000
     10       6.3073      2.00477
     11       7.4390     -0.01599
     12       7.4390     -0.00018
     13       8.2074      0.00000
     14       8.2074      0.00000
     15      10.4489      0.00000
     16      10.4489      0.00000

 k-point    31 :       0.0000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0164      2.00000
      2      -3.1585      2.00000
      3      -0.5780      2.00000
      4       1.4521      2.00000
      5       2.3883      2.00000
      6       3.8207      2.00000
      7       3.9799      2.00000
      8       5.3429      2.00000
      9       5.5150      2.00000
     10       6.2626      2.00000
     11       8.8672      0.00000
     12       9.7151      0.00000
     13       9.8422      0.00000
     14       9.8797      0.00000
     15      11.2943      0.00000
     16      11.5016      0.00000

 k-point    32 :       0.1250    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9050      2.00000
      2      -3.0459      2.00000
      3      -0.8441      2.00000
      4       1.1667      2.00000
      5       2.4940      2.00000
      6       3.2620      2.00000
      7       4.8062      2.00000
      8       4.8837      2.00000
      9       5.8483      2.00000
     10       6.6685      2.00000
     11       8.2524      0.00000
     12       9.0077      0.00000
     13       9.9407      0.00000
     14      10.2832      0.00000
     15      10.6812      0.00000
     16      11.5533      0.00000

 k-point    33 :       0.2500    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5739      2.00000
      2      -2.7105      2.00000
      3      -1.5488      2.00000
      4       0.4127      2.00000
      5       2.8057      2.00000
      6       3.1883      2.00000
      7       4.7450      2.00000
      8       5.4253      2.00000
      9       5.9204      2.00000
     10       6.7779      2.00118
     11       7.6951      0.00000
     12       8.4710      0.00000
     13       9.3086      0.00000
     14      10.2096      0.00000
     15      11.3656      0.00000
     16      11.4457      0.00000

 k-point    34 :       0.3750    0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0331      2.00000
      2      -2.4408      2.00000
      3      -2.1608      2.00000
      4      -0.5241      2.00000
      5       3.3050      2.00000
      6       3.6086      2.00000
      7       4.6551      2.00000
      8       5.2839      2.00000
      9       5.4681      2.00000
     10       6.9346      1.99765
     11       7.1554      0.00000
     12       8.7245      0.00000
     13       9.0864      0.00000
     14       9.8579      0.00000
     15      10.8577      0.00000
     16      11.2776      0.00000

 k-point    35 :       0.5000    0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3055      2.00000
      2      -3.3055      2.00000
      3      -1.4170      2.00000
      4      -1.4170      2.00000
      5       3.9524      2.00000
      6       3.9524      2.00000
      7       4.3944      2.00000
      8       4.3944      2.00000
      9       6.0677      2.00000
     10       6.0677      2.00265
     11       7.9817      0.00000
     12       7.9817      0.00000
     13       9.7681      0.00000
     14       9.7681      0.00000
     15      10.5162      0.00000
     16      10.5162      0.00000

 k-point    36 :       0.0000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.6808      2.00000
      2      -2.8163      2.00000
      3      -1.4685      2.00000
      4       0.4761      2.00000
      5       2.7046      2.00000
      6       4.2365      2.00000
      7       4.5936      2.00000
      8       5.4186      2.00000
      9       5.7718      2.00000
     10       6.4934      2.00181
     11       8.3587      0.00000
     12       8.5666      0.00000
     13       9.2675      0.00000
     14       9.9378      0.00000
     15      10.3999      0.00000
     16      11.1693      0.00000

 k-point    37 :       0.1250    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5737      2.00000
      2      -2.7073      2.00000
      3      -1.5413      2.00000
      4       0.4113      2.00000
      5       2.8028      2.00000
      6       3.1753      2.00000
      7       4.7528      2.00000
      8       5.4300      2.00000
      9       5.9126      2.00000
     10       6.7720      2.00624
     11       7.6825      0.00000
     12       8.4680      0.00000
     13       9.3150      0.00000
     14      10.2082      0.00000
     15      11.3439      0.00000
     16      11.4578      0.00000

 k-point    38 :       0.2500    0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2574      2.00000
      2      -2.3846      2.00000
      3      -1.8324      2.00000
      4       0.1256      2.00000
      5       2.4779      2.00000
      6       3.0897      2.00000
      7       4.0586      2.00000
      8       5.1650      2.00000
      9       5.2491      2.00000
     10       6.9467      1.92796
     11       7.4028      0.00000
     12       9.1902      0.00000
     13       9.6137      0.00000
     14      10.6907      0.00000
     15      11.2832      0.00000
     16      11.7655      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      -1.8653      2.00000
      4      -0.4627      2.00000
      5       2.4539      2.00000
      6       3.5373      2.00000
      7       3.9716      2.00000
      8       4.0396      2.00000
      9       4.7208      2.00000
     10       5.6591      2.01266
     11       8.7397      0.00000
     12      10.0615      0.00000
     13      10.4601      0.00000
     14      10.6676      0.00000
     15      10.9620      0.00000
     16      11.2856      0.00000

 k-point    40 :       0.5000    0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0979      2.00000
      2      -3.0979      2.00000
      3      -1.1914      2.00000
      4      -1.1914      2.00000
      5       3.0060      2.00000
      6       3.0060      2.00000
      7       4.0720      2.00000
      8       4.0720      2.00000
      9       4.6960      2.00000
     10       4.6960      2.00000
     11       9.8966      0.00000
     12       9.8966      0.00000
     13      10.7050      0.00000
     14      10.7050      0.00000
     15      10.9584      0.00000
     16      10.9584      0.00000

 k-point    41 :       0.0000    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1296      2.00000
      2      -2.4621      2.00000
      3      -2.2546      2.00000
      4      -0.5664      2.00000
      5       3.2167      2.00000
      6       4.6958      2.00000
      7       4.9203      2.00000
      8       5.3643      2.00000
      9       6.4742      2.00000
     10       7.0251      1.98960
     11       7.2699     -0.00502
     12       7.3713      0.00379
     13       8.5947      0.00000
     14       9.2360      0.00000
     15       9.7775      0.00000
     16      11.2338      0.00000

 k-point    42 :       0.1250    0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0320      2.00000
      2      -2.4312      2.00000
      3      -2.1538      2.00000
      4      -0.5268      2.00000
      5       3.2998      2.00000
      6       3.5890      2.00000
      7       4.6818      2.00000
      8       5.2794      2.00000
      9       5.4571      2.00000
     10       6.9193      1.96588
     11       7.1498      0.01186
     12       8.7004     -0.01121
     13       9.0757      0.00000
     14       9.8776      0.00000
     15      10.8101      0.00000
     16      11.2534      0.00000

 k-point    43 :       0.2500    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7498      2.00000
      2      -2.3931      2.00000
      3      -1.8615      2.00000
      4      -0.4656      2.00000
      5       2.4437      2.00000
      6       3.5348      2.00000
      7       3.9665      2.00000
      8       4.0497      2.00000
      9       4.7261      2.00000
     10       5.6566      2.03951
     11       8.7284      0.00000
     12      10.0677      0.00000
     13      10.4434      0.00000
     14      10.6449      0.00000
     15      10.9561      0.00000
     16      11.2685      0.00000

 k-point    44 :       0.3750    0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.3234      2.00000
      2      -2.4993      2.00000
      3      -1.4166      2.00000
      4      -0.5548      2.00000
      5       1.8833      2.00000
      6       2.7877      2.00000
      7       3.4809      2.00000
      8       3.8598      2.00000
      9       4.4820      2.00000
     10       4.5839      2.00987
     11      10.0755      0.00000
     12      10.3433      0.00000
     13      10.4336      0.00000
     14      10.7698      0.00000
     15      11.1960      0.00000
     16      12.0535      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      -0.9177      2.00000
      4      -0.9177      2.00000
      5       2.0348      2.00000
      6       2.0348      2.00000
      7       3.6317      2.00000
      8       3.6317      2.00000
      9       4.3081      2.00000
     10       4.3081      2.00000
     11      10.1636      0.00000
     12      10.1636      0.00000
     13      10.7940      0.00000
     14      10.7940      0.00000
     15      11.6945      0.00000
     16      11.6945      0.00000

 k-point    46 :       0.0000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3815      2.00000
      2      -3.3729      2.00000
      3      -1.5042      2.00000
      4      -1.4875      2.00000
      5       3.8911      2.00000
      6       3.9206      2.00000
      7       5.8544      2.00000
      8       5.8647      2.00000
      9       6.2830      2.00000
     10       6.2908      2.00151
     11       7.4165     -0.01794
     12       7.4324     -0.00030
     13       8.1761      0.00000
     14       8.1964      0.00000
     15      10.4259      0.00000
     16      10.4810      0.00000

 k-point    47 :       0.1250    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.3043      2.00000
      2      -3.2960      2.00000
      3      -1.4215      2.00000
      4      -1.4053      2.00000
      5       3.9451      2.00000
      6       3.9740      2.00000
      7       4.3724      2.00000
      8       4.3809      2.00000
      9       6.0599      2.00000
     10       6.0744      2.00079
     11       7.9626     -0.01434
     12       7.9710     -0.00327
     13       9.7199      0.00000
     14       9.7399      0.00000
     15      10.4896      0.00000
     16      10.5426      0.00000

 k-point    48 :       0.2500    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.0973      2.00000
      2      -3.0902      2.00000
      3      -1.1974      2.00000
      4      -1.1832      2.00000
      5       2.9913      2.00000
      6       2.9985      2.00000
      7       4.0673      2.00000
      8       4.0968      2.00000
      9       4.6913      2.00000
     10       4.6984      2.00000
     11       9.8786      0.00000
     12       9.8851      0.00000
     13      10.6782      0.00000
     14      10.7248      0.00000
     15      10.9238      0.00000
     16      10.9433      0.00000

 k-point    49 :       0.3750    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8496      2.00000
      2      -2.8451      2.00000
      3      -0.9231      2.00000
      4      -0.9139      2.00000
      5       2.0280      2.00000
      6       2.0325      2.00000
      7       3.6312      2.00000
      8       3.6453      2.00000
      9       4.3048      2.00000
     10       4.3124      2.00000
     11      10.1453      0.00000
     12      10.1583      0.00000
     13      10.7770      0.00000
     14      10.7985      0.00000
     15      11.6841      0.00000
     16      11.6968      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      -0.7840      2.00000
      4      -0.7840      2.00000
      5       1.6699      2.00000
      6       1.6699      2.00000
      7       3.2733      2.00000
      8       3.2733      2.00000
      9       4.3703      2.00000
     10       4.3703      2.00000
     11       9.8623      0.00000
     12       9.8623      0.00000
     13      10.8865      0.00000
     14      10.8865      0.00000
     15      12.4543      0.00000
     16      12.4543      0.00000

 k-point    51 :       0.0000   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.1247      2.00000
      2      -2.4694      2.00000
      3      -2.2666      2.00000
      4      -0.5481      2.00000
      5       3.2396      2.00000
      6       4.6617      2.00000
      7       4.9258      2.00000
      8       5.3705      2.00000
      9       6.4640      2.00000
     10       7.0162      1.99845
     11       7.2559      0.00000
     12       7.3631      0.00000
     13       8.6121      0.00000
     14       9.2607      0.00000
     15       9.7326      0.00000
     16      11.2940      0.00000

 k-point    52 :       0.1250   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -4.0271      2.00000
      2      -2.4380      2.00000
      3      -2.1656      2.00000
      4      -0.5095      2.00000
      5       3.3222      2.00000
      6       3.5934      2.00000
      7       4.6465      2.00000
      8       5.2755      2.00000
      9       5.4484      2.00000
     10       6.9264      1.99975
     11       7.1689      0.00000
     12       8.6835      0.00000
     13       9.0691      0.00000
     14       9.8326      0.00000
     15      10.8316      0.00000
     16      11.3092      0.00000

 k-point    53 :       0.2500   -0.3750    0.2000
  band No.  band energies     occupation 
      1      -3.7453      2.00000
      2      -2.3981      2.00000
      3      -1.8724      2.00000
      4      -0.4526      2.00000
      5       2.4458      2.00000
      6       3.5560      2.00000
      7       3.9582      2.00000
      8       4.0386      2.00000
      9       4.7112      2.00000
     10       5.6733      2.00000
     11       8.7366      0.00000
     12      10.0333      0.00000
     13      10.4283      0.00000
     14      10.6453      0.00000
     15      10.9455      0.00000
     16      11.3101      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      -1.4254      2.00000
      4      -0.5503      2.00000
      5       1.8817      2.00000
      6       2.7804      2.00000
      7       3.4841      2.00000
      8       3.8821      2.00000
      9       4.4900      2.00000
     10       4.5758      2.00000
     11      10.0683      0.00000
     12      10.3497      0.00000
     13      10.4053      0.00000
     14      10.7402      0.00000
     15      11.2160      0.00000
     16      12.0524      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      -0.9218      2.00000
      4      -0.9218      2.00000
      5       2.0297      2.00000
      6       2.0297      2.00000
      7       3.6487      2.00000
      8       3.6487      2.00000
      9       4.3075      2.00000
     10       4.3075      2.00000
     11      10.1435      0.00000
     12      10.1435      0.00000
     13      10.7802      0.00000
     14      10.7802      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      -4.6774      2.00000
      2      -2.8245      2.00000
      3      -1.4759      2.00000
      4       0.4955      2.00000
      5       2.7202      2.00000
      6       4.2402      2.00000
      7       4.5988      2.00000
      8       5.3791      2.00000
      9       5.7651      2.00000
     10       6.4904      2.00036
     11       8.3486      0.00000
     12       8.5611      0.00000
     13       9.2322      0.00000
     14       9.9579      0.00000
     15      10.4266      0.00000
     16      11.1847      0.00000

 k-point    57 :       0.1250   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.5703      2.00000
      2      -2.7153      2.00000
      3      -1.5477      2.00000
      4       0.4280      2.00000
      5       2.8182      2.00000
      6       3.1765      2.00000
      7       4.7430      2.00000
      8       5.4089      2.00000
      9       5.9198      2.00000
     10       6.7618      1.99687
     11       7.6687      0.00000
     12       8.4917      0.00000
     13       9.2877      0.00000
     14      10.1976      0.00000
     15      11.3462      0.00000
     16      11.4730      0.00000

 k-point    58 :       0.2500   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -4.2542      2.00000
      2      -2.3922      2.00000
      3      -1.8356      2.00000
      4       0.1342      2.00000
      5       2.4750      2.00000
      6       3.1042      2.00000
      7       4.0643      2.00000
      8       5.1496      2.00000
      9       5.2386      2.00000
     10       6.9696      1.91056
     11       7.4129      0.00000
     12       9.1680      0.00000
     13       9.5865      0.00000
     14      10.6778      0.00000
     15      11.2858      0.00000
     16      11.7922      0.00000

 k-point    59 :       0.3750   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.7478      2.00000
      2      -2.3989      2.00000
      3      -1.8720      2.00000
      4      -0.4626      2.00000
      5       2.4472      2.00000
      6       3.5506      2.00000
      7       3.9616      2.00000
      8       4.0598      2.00000
      9       4.7123      2.00000
     10       5.6792      2.03090
     11       8.7519      0.00000
     12      10.0371      0.00000
     13      10.4347      0.00000
     14      10.6364      0.00000
     15      10.9770      0.00000
     16      11.2890      0.00000

 k-point    60 :       0.5000   -0.2500    0.2000
  band No.  band energies     occupation 
      1      -3.0961      2.00000
      2      -3.0961      2.00000
      3      -1.1960      2.00000
      4      -1.1960      2.00000
      5       2.9971      2.00000
      6       2.9971      2.00000
      7       4.0875      2.00000
      8       4.0875      2.00000
      9       4.7063      2.00000
     10       4.7063      2.00000
     11       9.9057      0.00000
     12       9.9057      0.00000
     13      10.6971      0.00000
     14      10.6971      0.00000
     15      10.9227      0.00000
     16      10.9227      0.00000

 k-point    61 :       0.0000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -5.0147      2.00000
      2      -3.1626      2.00000
      3      -0.5835      2.00000
      4       1.4677      2.00000
      5       2.3962      2.00000
      6       3.8226      2.00000
      7       3.9835      2.00000
      8       5.3396      2.00000
      9       5.4860      2.00000
     10       6.2632      2.00000
     11       8.8555      0.00000
     12       9.7058      0.00000
     13       9.8291      0.00000
     14       9.8873      0.00000
     15      11.3131      0.00000
     16      11.5232      0.00000

 k-point    62 :       0.1250   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.9034      2.00000
      2      -3.0500      2.00000
      3      -0.8479      2.00000
      4       1.1773      2.00000
      5       2.5018      2.00000
      6       3.2591      2.00000
      7       4.8119      2.00000
      8       4.8912      2.00000
      9       5.8225      2.00000
     10       6.6632      2.01817
     11       8.2430      0.00000
     12       8.9901      0.00000
     13       9.9671      0.00000
     14      10.2900      0.00000
     15      10.6826      0.00000
     16      11.5467      0.00000

 k-point    63 :       0.2500   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.5723      2.00000
      2      -2.7144      2.00000
      3      -1.5500      2.00000
      4       0.4158      2.00000
      5       2.8132      2.00000
      6       3.1808      2.00000
      7       4.7675      2.00000
      8       5.4092      2.00000
      9       5.9315      2.00000
     10       6.7661      2.00678
     11       7.6743      0.00000
     12       8.4983      0.00000
     13       9.2922      0.00000
     14      10.2238      0.00000
     15      11.3368      0.00000
     16      11.4501      0.00000

 k-point    64 :       0.3750   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -4.0317      2.00000
      2      -2.4405      2.00000
      3      -2.1644      2.00000
      4      -0.5250      2.00000
      5       3.3118      2.00000
      6       3.5984      2.00000
      7       4.6650      2.00000
      8       5.2949      2.00000
      9       5.4561      2.00000
     10       6.9479      1.95281
     11       7.1815      0.00581
     12       8.6960     -0.01072
     13       9.0971      0.00000
     14       9.8497      0.00000
     15      10.8251      0.00000
     16      11.2758      0.00000

 k-point    65 :       0.5000   -0.1250    0.2000
  band No.  band energies     occupation 
      1      -3.3044      2.00000
      2      -3.3044      2.00000
      3      -1.4197      2.00000
      4      -1.4197      2.00000
      5       3.9584      2.00000
      6       3.9584      2.00000
      7       4.3830      2.00000
      8       4.3830      2.00000
      9       6.0904      2.00000
     10       6.0904      2.00503
     11       7.9956     -0.02246
     12       7.9956     -0.00617
     13       9.7358      0.00000
     14       9.7358      0.00000
     15      10.5084      0.00000
     16      10.5084      0.00000

 k-point    66 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.7040      2.00000
      2      -4.0393      2.00000
      3       0.2686      2.00000
      4       0.9997      2.00000
      5       4.0396      2.00000
      6       4.0659      2.00000
      7       4.0897      2.00000
      8       4.6281      2.00000
      9       4.6518      2.00000
     10       6.2996      2.00000
     11       8.3584      0.00000
     12       9.8194      0.00000
     13      10.4827      0.00000
     14      10.6946      0.00000
     15      10.8613      0.00000
     16      10.8710      0.00000

 k-point    67 :       0.1250    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5914      2.00000
      2      -3.9263      2.00000
      3      -0.1414      2.00000
      4       0.5733      2.00000
      5       4.1479      2.00000
      6       4.2292      2.00000
      7       4.3584      2.00000
      8       4.7923      2.00000
      9       4.9329      2.00000
     10       6.4070      2.00000
     11       8.1132      0.00000
     12      10.1052      0.00000
     13      10.2501      0.00000
     14      10.2566      0.00000
     15      10.4504      0.00000
     16      10.6929      0.00000

 k-point    68 :       0.2500    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.2557      2.00000
      2      -3.5896      2.00000
      3      -1.0442      2.00000
      4      -0.3511      2.00000
      5       4.4678      2.00000
      6       4.6459      2.00000
      7       4.9959      2.00000
      8       5.2124      2.00000
      9       5.5604      2.00000
     10       6.7200      2.00238
     11       7.4944      0.00000
     12       8.7532      0.00000
     13       9.0750      0.00000
     14       9.3399      0.00000
     15       9.7130      0.00000
     16       9.7156      0.00000

 k-point    69 :       0.3750    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.7047      2.00000
      2      -3.0364      2.00000
      3      -2.0426      2.00000
      4      -1.3629      2.00000
      5       4.9803      2.00000
      6       5.3302      2.00000
      7       5.7747      2.00000
      8       5.9013      2.00000
      9       6.0809      2.00000
     10       6.9436      1.99680
     11       7.1509      0.03087
     12       7.4243     -0.01205
     13       7.9624      0.00000
     14       8.0073      0.00000
     15       8.5303      0.00000
     16       8.8701      0.00000

 k-point    70 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9552      2.00000
      2      -2.9552      2.00000
      3      -2.2828      2.00000
      4      -2.2828      2.00000
      5       5.6321      2.00000
      6       5.6321      2.00000
      7       6.2656      2.00000
      8       6.2656      2.00000
      9       6.6630      2.00000
     10       6.6630      2.00382
     11       6.8432      0.65223
     12       6.8432      0.37027
     13       7.5024      0.00000
     14       7.5024      0.00000
     15       8.0763      0.00000
     16       8.0763      0.00000

 k-point    71 :       0.0000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5927      2.00000
      2      -3.9237      2.00000
      3      -0.1325      2.00000
      4       0.5697      2.00000
      5       4.1423      2.00000
      6       4.2046      2.00000
      7       4.3680      2.00000
      8       4.7718      2.00000
      9       4.9518      2.00000
     10       6.4144      2.00000
     11       8.1285      0.00000
     12      10.1183      0.00000
     13      10.2451      0.00000
     14      10.2531      0.00000
     15      10.4401      0.00000
     16      10.6863      0.00000

 k-point    72 :       0.1250    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4812      2.00000
      2      -3.8119      2.00000
      3      -0.4015      2.00000
      4       0.2987      2.00000
      5       3.6515      2.00000
      6       4.2178      2.00000
      7       4.2483      2.00000
      8       5.2668      2.00000
      9       5.8363      2.00000
     10       6.5170      2.00000
     11       7.9626      0.00000
     12       8.6969      0.00000
     13       9.2796      0.00000
     14      10.2130      0.00000
     15      10.6736      0.00000
     16      11.0853      0.00000

 k-point    73 :       0.2500    0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1495      2.00000
      2      -3.4792      2.00000
      3      -1.1126      2.00000
      4      -0.4206      2.00000
      5       3.5840      2.00000
      6       4.1489      2.00000
      7       4.5599      2.00000
      8       6.2961      2.00000
      9       6.7020      2.00000
     10       6.7668      2.00080
     11       7.2813      0.00000
     12       7.6088      0.00000
     13       7.8053      0.00000
     14       9.6584      0.00000
     15      10.6078      0.00000
     16      11.2406      0.00000

 k-point    74 :       0.3750    0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6077      2.00000
      2      -2.9352      2.00000
      3      -2.0101      2.00000
      4      -1.3273      2.00000
      5       4.0090      2.00000
      6       4.5713      2.00000
      7       5.0481      2.00000
      8       5.8599      2.00000
      9       6.4853      2.00000
     10       6.5123      2.00170
     11       7.2846     -0.00143
     12       7.3792     -0.00077
     13       8.1063      0.00000
     14       8.9190      0.00000
     15       9.5393      0.00000
     16      10.1856      0.00000

 k-point    75 :       0.5000    0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8781      2.00000
      2      -2.8781      2.00000
      3      -2.2017      2.00000
      4      -2.2017      2.00000
      5       4.7958      2.00000
      6       4.7958      2.00000
      7       5.2827      2.00000
      8       5.2827      2.00000
      9       5.8565      2.00000
     10       5.8565      2.00235
     11       7.9171     -0.03464
     12       7.9171     -0.02035
     13       8.5543      0.00000
     14       8.5543      0.00000
     15       9.0937      0.00000
     16       9.0937      0.00000

 k-point    76 :       0.0000    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2574      2.00000
      2      -3.5837      2.00000
      3      -1.0300      2.00000
      4      -0.3538      2.00000
      5       4.4575      2.00000
      6       4.6212      2.00000
      7       4.9870      2.00000
      8       5.1956      2.00000
      9       5.5664      2.00000
     10       6.7348      2.00000
     11       7.5190      0.00000
     12       8.7590      0.00000
     13       9.0684      0.00000
     14       9.3245      0.00000
     15       9.6794      0.00000
     16       9.6927      0.00000

 k-point    77 :       0.1250    0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1501      2.00000
      2      -3.4758      2.00000
      3      -1.1027      2.00000
      4      -0.4223      2.00000
      5       3.5669      2.00000
      6       4.1518      2.00000
      7       4.5550      2.00000
      8       6.2901      2.00000
      9       6.6971      2.00000
     10       6.7725      2.00000
     11       7.2769      0.00000
     12       7.6169      0.00000
     13       7.8023      0.00000
     14       9.6429      0.00000
     15      10.6139      0.00000
     16      11.2010      0.00000

 k-point    78 :       0.2500    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8329      2.00000
      2      -3.1573      2.00000
      3      -1.3952      2.00000
      4      -0.7077      2.00000
      5       2.8721      2.00000
      6       3.4500      2.00000
      7       4.8310      2.00000
      8       5.6414      2.00000
      9       6.2987      2.00000
     10       6.9313      2.00000
     11       7.1813      0.00000
     12       7.7326      0.00000
     13       8.6166      0.00000
     14       9.4429      0.00000
     15      11.6896      0.00000
     16      12.0597      0.00000

 k-point    79 :       0.3750    0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3245      2.00000
      2      -2.6461      2.00000
      3      -1.9659      2.00000
      4      -1.2784      2.00000
      5       2.8526      2.00000
      6       3.4277      2.00000
      7       4.3742      2.00000
      8       4.8706      2.00000
      9       5.4401      2.00000
     10       6.5120      2.00000
     11       7.6319      0.00000
     12       8.6121      0.00000
     13       9.4117      0.00000
     14       9.8845      0.00000
     15      11.3582      0.00000
     16      11.9825      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      -1.9864      2.00000
      4      -1.9864      2.00000
      5       3.4084      2.00000
      6       3.4084      2.00000
      7       3.9800      2.00000
      8       3.9800      2.00000
      9       5.9344      2.00000
     10       5.9344      2.00000
     11       8.1941      0.00000
     12       8.1941      0.00000
     13      10.3866      0.00000
     14      10.3866      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      -3.7062      2.00000
      2      -3.0266      2.00000
      3      -2.0286      2.00000
      4      -1.3654      2.00000
      5       4.9664      2.00000
      6       5.3064      2.00000
      7       5.7534      2.00000
      8       5.8898      2.00000
      9       6.0920      2.00000
     10       6.9553      1.99792
     11       7.1660      0.03887
     12       7.4227     -0.01726
     13       7.9600      0.00000
     14       7.9871      0.00000
     15       8.4950      0.00000
     16       8.8456      0.00000

 k-point    82 :       0.1250    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6081      2.00000
      2      -2.9278      2.00000
      3      -1.9971      2.00000
      4      -1.3306      2.00000
      5       3.9827      2.00000
      6       4.5785      2.00000
      7       5.0392      2.00000
      8       5.8479      2.00000
      9       6.5045      2.00000
     10       6.5108      2.00026
     11       7.2724     -0.01016
     12       7.3945     -0.00750
     13       8.0836      0.00000
     14       8.8950      0.00000
     15       9.5433      0.00000
     16      10.1340      0.00000

 k-point    83 :       0.2500    0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3246      2.00000
      2      -2.6422      2.00000
      3      -1.9577      2.00000
      4      -1.2816      2.00000
      5       2.8384      2.00000
      6       3.4335      2.00000
      7       4.3685      2.00000
      8       4.8682      2.00000
      9       5.4359      2.00000
     10       6.5282      2.00000
     11       7.6402      0.00000
     12       8.6002      0.00000
     13       9.3975      0.00000
     14       9.8664      0.00000
     15      11.3590      0.00000
     16      11.9383      0.00000

 k-point    84 :       0.3750    0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8957      2.00000
      2      -2.2097      2.00000
      3      -2.0643      2.00000
      4      -1.3777      2.00000
      5       2.2791      2.00000
      6       2.8644      2.00000
      7       3.1900      2.00000
      8       3.7666      2.00000
      9       5.7192      2.00000
     10       6.4057      2.00000
     11       8.0047      0.00000
     12       8.6574      0.00000
     13      10.8896      0.00000
     14      11.5178      0.00000
     15      11.5366      0.00000
     16      12.2633      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       2.4341      2.00000
      6       2.4341      2.00000
      7       3.0151      2.00000
      8       3.0151      2.00000
      9       6.1074      2.00000
     10       6.1074      2.00000
     11       8.3924      0.00000
     12       8.3924      0.00000
     13      11.6395      0.00000
     14      11.6395      0.00000
     15      12.0896      0.00000
     16      12.0896      0.00000

 k-point    86 :       0.0000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.9566      2.00000
      2      -2.9431      2.00000
      3      -2.2862      2.00000
      4      -2.2687      2.00000
      5       5.6154      2.00000
      6       5.6571      2.00000
      7       6.2430      2.00000
      8       6.2584      2.00000
      9       6.6369      2.00000
     10       6.6515      2.00192
     11       6.8192      0.77886
     12       6.8378      0.37932
     13       7.4696      0.00000
     14       7.4943      0.00000
     15       8.0516      0.00000
     16       8.1066      0.00000

 k-point    87 :       0.1250    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8788      2.00000
      2      -2.8657      2.00000
      3      -2.2068      2.00000
      4      -2.1898      2.00000
      5       4.7659      2.00000
      6       4.7799      2.00000
      7       5.2757      2.00000
      8       5.2989      2.00000
      9       5.8443      2.00000
     10       5.8794      2.00068
     11       7.8960     -0.08200
     12       7.9314     -0.04245
     13       8.5336      0.00000
     14       8.5657      0.00000
     15       9.0412      0.00000
     16       9.0643      0.00000

 k-point    88 :       0.2500    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.6697      2.00000
      2      -2.6585      2.00000
      3      -1.9929      2.00000
      4      -1.9782      2.00000
      5       3.3874      2.00000
      6       3.3992      2.00000
      7       3.9771      2.00000
      8       3.9932      2.00000
      9       5.9254      2.00000
     10       5.9586      2.00000
     11       8.1696      0.00000
     12       8.2096      0.00000
     13      10.3697      0.00000
     14      10.3899      0.00000
     15      10.9612      0.00000
     16      10.9844      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      -1.7342      2.00000
      4      -1.7248      2.00000
      5       2.4234      2.00000
      6       2.4308      2.00000
      7       3.0149      2.00000
      8       3.0249      2.00000
      9       6.1023      2.00000
     10       6.1224      2.00000
     11       8.3751      0.00000
     12       8.4000      0.00000
     13      11.6107      0.00000
     14      11.6313      0.00000
     15      12.0808      0.00000
     16      12.0969      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       2.0655      2.00000
      6       2.0655      2.00000
      7       2.6554      2.00000
      8       2.6554      2.00000
      9       6.1926      2.00000
     10       6.1926      2.00000
     11       8.4762      0.00000
     12       8.4762      0.00000
     13      11.3319      0.00000
     14      11.3319      0.00000
     15      12.8685      0.00000
     16      12.8685      0.00000

 k-point    91 :       0.0000   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.6966      2.00000
      2      -3.0395      2.00000
      3      -2.0427      2.00000
      4      -1.3461      2.00000
      5       5.0002      2.00000
      6       5.3166      2.00000
      7       5.7660      2.00000
      8       5.8771      2.00000
      9       6.0596      2.00000
     10       6.9211      1.99976
     11       7.1353      0.02990
     12       7.4060     -0.00400
     13       7.9290      0.00000
     14       8.0082      0.00000
     15       8.5226      0.00000
     16       8.9054      0.00000

 k-point    92 :       0.1250   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.5987      2.00000
      2      -2.9405      2.00000
      3      -2.0103      2.00000
      4      -1.3126      2.00000
      5       3.9912      2.00000
      6       4.5661      2.00000
      7       5.0720      2.00000
      8       5.8314      2.00000
      9       6.4681      2.00000
     10       6.5299      2.00010
     11       7.2860     -0.00211
     12       7.3546     -0.00024
     13       8.0611      0.00000
     14       8.9508      0.00000
     15       9.5236      0.00000
     16      10.1581      0.00000

 k-point    93 :       0.2500   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -3.3160      2.00000
      2      -2.6538      2.00000
      3      -1.9675      2.00000
      4      -1.2683      2.00000
      5       2.8425      2.00000
      6       3.4275      2.00000
      7       4.3525      2.00000
      8       4.8924      2.00000
      9       5.4630      2.00000
     10       6.4977      2.00000
     11       7.6038      0.00000
     12       8.6257      0.00000
     13       9.4304      0.00000
     14       9.8404      0.00000
     15      11.3447      0.00000
     16      11.9563      0.00000

 k-point    94 :       0.3750   -0.3750    0.4000
  band No.  band energies     occupation 
      1      -2.8888      2.00000
      2      -2.2190      2.00000
      3      -2.0677      2.00000
      4      -1.3730      2.00000
      5       2.2761      2.00000
      6       2.8683      2.00000
      7       3.1760      2.00000
      8       3.7860      2.00000
      9       5.7408      2.00000
     10       6.3941      2.00000
     11       7.9768      0.00000
     12       8.6697      0.00000
     13      10.9146      0.00000
     14      11.4871      0.00000
     15      11.5252      0.00000
     16      12.2161      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       2.4242      2.00000
      6       2.4242      2.00000
      7       3.0287      2.00000
      8       3.0287      2.00000
      9       6.1156      2.00000
     10       6.1156      2.00000
     11       8.3808      0.00000
     12       8.3808      0.00000
     13      11.6069      0.00000
     14      11.6069      0.00000
     15      12.1117      0.00000
     16      12.1117      0.00000

 k-point    96 :       0.0000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.2509      2.00000
      2      -3.5925      2.00000
      3      -1.0443      2.00000
      4      -0.3340      2.00000
      5       4.4810      2.00000
      6       4.6280      2.00000
      7       4.9975      2.00000
      8       5.1871      2.00000
      9       5.5481      2.00000
     10       6.7081      2.00034
     11       7.4777      0.00000
     12       8.7401      0.00000
     13       9.0446      0.00000
     14       9.3487      0.00000
     15       9.7090      0.00000
     16       9.7484      0.00000

 k-point    97 :       0.1250   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -4.1436      2.00000
      2      -3.4845      2.00000
      3      -1.1150      2.00000
      4      -0.4055      2.00000
      5       3.5693      2.00000
      6       4.1478      2.00000
      7       4.5780      2.00000
      8       6.3040      2.00000
      9       6.6721      2.00000
     10       6.7506      2.00007
     11       7.2501      0.00000
     12       7.5848      0.00000
     13       7.8301      0.00000
     14       9.6913      0.00000
     15      10.5980      0.00000
     16      11.2215      0.00000

 k-point    98 :       0.2500   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.8269      2.00000
      2      -3.1655      2.00000
      3      -1.4015      2.00000
      4      -0.6990      2.00000
      5       2.8667      2.00000
      6       3.4569      2.00000
      7       4.8526      2.00000
      8       5.6221      2.00000
      9       6.3258      2.00000
     10       6.9100      2.00000
     11       7.1537      0.00000
     12       7.7508      0.00000
     13       8.5890      0.00000
     14       9.4717      0.00000
     15      11.6944      0.00000
     16      12.0385      0.00000

 k-point    99 :       0.3750   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -3.3193      2.00000
      2      -2.6532      2.00000
      3      -1.9660      2.00000
      4      -1.2783      2.00000
      5       2.8399      2.00000
      6       3.4449      2.00000
      7       4.3552      2.00000
      8       4.8961      2.00000
      9       5.4581      2.00000
     10       6.5089      2.00000
     11       7.6091      0.00000
     12       8.6160      0.00000
     13       9.4365      0.00000
     14       9.8501      0.00000
     15      11.3836      0.00000
     16      11.9499      0.00000

 k-point   100 :       0.5000   -0.2500    0.4000
  band No.  band energies     occupation 
      1      -2.6656      2.00000
      2      -2.6656      2.00000
      3      -1.9912      2.00000
      4      -1.9912      2.00000
      5       3.3914      2.00000
      6       3.3914      2.00000
      7       4.0033      2.00000
      8       4.0033      2.00000
      9       5.9443      2.00000
     10       5.9443      2.00000
     11       8.1797      0.00000
     12       8.1797      0.00000
     13      10.4162      0.00000
     14      10.4162      0.00000
     15      10.9755      0.00000
     16      10.9755      0.00000

 k-point   101 :       0.0000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.5893      2.00000
      2      -3.9282      2.00000
      3      -0.1431      2.00000
      4       0.5846      2.00000
      5       4.1543      2.00000
      6       4.2080      2.00000
      7       4.3753      2.00000
      8       4.7676      2.00000
      9       4.9397      2.00000
     10       6.4005      2.00000
     11       8.1019      0.00000
     12      10.1008      0.00000
     13      10.2324      0.00000
     14      10.2657      0.00000
     15      10.4711      0.00000
     16      10.7089      0.00000

 k-point   102 :       0.1250   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.4779      2.00000
      2      -3.8163      2.00000
      3      -0.4089      2.00000
      4       0.3091      2.00000
      5       3.6460      2.00000
      6       4.2247      2.00000
      7       4.2601      2.00000
      8       5.2813      2.00000
      9       5.8156      2.00000
     10       6.5036      2.00000
     11       7.9420      0.00000
     12       8.6727      0.00000
     13       9.3102      0.00000
     14      10.2404      0.00000
     15      10.6866      0.00000
     16      11.0880      0.00000

 k-point   103 :       0.2500   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -4.1464      2.00000
      2      -3.4834      2.00000
      3      -1.1150      2.00000
      4      -0.4174      2.00000
      5       3.5696      2.00000
      6       4.1682      2.00000
      7       4.5710      2.00000
      8       6.3170      2.00000
      9       6.6776      2.00000
     10       6.7561      2.00000
     11       7.2539      0.00000
     12       7.5951      0.00000
     13       7.8372      0.00000
     14       9.6696      0.00000
     15      10.6319      0.00000
     16      11.2096      0.00000

 k-point   104 :       0.3750   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -3.6049      2.00000
      2      -2.9389      2.00000
      3      -2.0094      2.00000
      4      -1.3283      2.00000
      5       3.9896      2.00000
      6       4.5975      2.00000
      7       5.0583      2.00000
      8       5.8378      2.00000
      9       6.4837      2.00000
     10       6.5425      2.00000
     11       7.3080     -0.01825
     12       7.3651     -0.00553
     13       8.0739      0.00000
     14       8.9200      0.00000
     15       9.5688      0.00000
     16      10.1478      0.00000

 k-point   105 :       0.5000   -0.1250    0.4000
  band No.  band energies     occupation 
      1      -2.8760      2.00000
      2      -2.8760      2.00000
      3      -2.2046      2.00000
      4      -2.2046      2.00000
      5       4.7740      2.00000
      6       4.7740      2.00000
      7       5.3092      2.00000
      8       5.3092      2.00000
      9       5.8656      2.00000
     10       5.8656      2.00000
     11       7.9123     -0.11433
     12       7.9123     -0.06288
     13       8.5789      0.00000
     14       8.5789      0.00000
     15       9.0562      0.00000
     16       9.0562      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
 39.634 -67.075  -0.000   0.000  -0.000  -0.000   0.000  -0.000
-67.075 115.933   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
  1.964   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   2.598   0.003   0.000  -0.656  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.001   0.000   0.003   2.612   0.000  -0.002  -0.659   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   2.599   0.000   0.000  -0.657  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.656  -0.002   0.000   0.196   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.002  -0.659   0.000   0.001   0.197   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.657   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    0.0097: real time    0.0097
    FORLOC:  cpu time    0.0003: real time    0.0022
    FORNL :  cpu time    0.0341: real time    0.0793
    STRESS:  cpu time    0.1045: real time    0.1693
    FORCOR:  cpu time    0.0032: real time    0.0121
    FORHAR:  cpu time    0.0015: real time    0.0103
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0003: real time    0.0254

  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     6.89460     6.85507     7.11863    -0.00000     0.07882    -0.00000
  E(xc)     -80.04572   -80.04713   -80.08026    -0.00000    -0.00001    -0.00000
  Local     -95.75423   -95.48774   -97.21829    -0.00000    -0.49989    -0.00000
  n-local   330.24095   330.23542   330.66923    -0.28665     0.03428    -1.83785
  augment   -68.27922   -68.28608   -68.36374    -0.00000     0.00588    -0.00000
  Kinetic   134.40198   134.49426   134.28777     0.84108    -0.15405    -0.06246
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.15780     0.21636    -0.27730     0.00000    -0.13335     0.00000
  in kB       2.10911     2.89177    -3.70622     0.00000    -1.78234     0.00000
  external pressure =        0.43 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
 -----------------------------------------------------------------------------------------------
   -.330E-13 -.157E-01 0.939E-01   -.369E-14 0.169E-01 -.115E+00   0.217E-18 0.713E-03 0.223E-01   0.250E-14 -.232E-04 0.575E-04
   -.207E-13 0.494E-01 0.526E-01   0.392E-14 -.668E-01 -.517E-01   0.000E+00 0.170E-01 -.473E-02   -.287E-14 0.327E-04 0.517E-04
   -.324E-13 -.494E-01 -.526E-01   0.442E-14 0.668E-01 0.517E-01   0.000E+00 -.170E-01 0.473E-02   0.245E-14 -.327E-04 -.517E-04
   -.208E-13 0.157E-01 -.939E-01   -.447E-14 -.169E-01 0.115E+00   -.217E-18 -.713E-03 -.223E-01   -.285E-14 0.232E-04 -.575E-04
 -----------------------------------------------------------------------------------------------
   -.107E-12 0.156E-05 0.152E-04   0.186E-15 0.305E-15 -.111E-15   0.000E+00 0.173E-17 0.000E+00   -.773E-15 0.274E-10 0.274E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.29938      3.75309      4.30341         0.000000      0.001849      0.000778
      1.09979      1.57034      4.52454         0.000000     -0.000324     -0.003751
      3.29938      3.43746      1.21493         0.000000      0.000324      0.003751
      1.09979      1.25471      1.43606         0.000000     -0.001849     -0.000778
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000015


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.38229971 eV

  energy  without entropy=      -16.38229971  energy(sigma->0) =      -16.38229971
 


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


    POTLOK:  cpu time    0.0043: real time    0.0169


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


 writing wavefunctions
     LOOP+:  cpu time   10.1871: real time   11.2311
    4ORBIT:  cpu time    0.0001: real time    0.0025
 BZINTS: Fermi energy:  7.010192; 20.000000 electrons
         Band energy:  38.180786;  BLOECHL correction: -0.011503

 total amount of memory used by VASP MPI-rank0    34595. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3163. kBytes
   fftplans  :        175. kBytes
   grid      :        228. kBytes
   one-center:          8. kBytes
   wavefun   :       1021. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       12.595
                            User time (sec):       11.058
                          System time (sec):        1.537
                         Elapsed time (sec):       15.143
  
                   Maximum memory used (kb):       64904.
                   Average memory used (kb):           0.
  
                          Minor page faults:        36369
                          Major page faults:           14
                 Voluntary context switches:         6590
