 vasp.6.3.0 20Jan22 (build Apr 09 2022 21:51:27) complex                        
  
 executed on             LinuxIFC date 2022.08.23  20:25:38
 running on   64 total cores
 distrk:  each k-point on   64 cores,    1 groups
 distr:  one band on NCORE=   8 cores,    8 groups


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


 INCAR:
   SYSTEM = qvasp
   PREC = Normal
   ENCUT = 450 eV
   NELMIN = 5
   LREAL = F
   EDIFF = 1E-5
   SIGMA = 0.2
   NPAR = 8
   ISPIN = 1
   ICHARG = 2
   EDIFFG = -0.02        force
   NSW = 300          max steps for IOM
   IBRION = 2
   POTIM = 0.5
   ISIF = 3            suface:2 crystal:3
   PSTRESS = 0
   LCHARG = .FALSE.
   LWAVE = F

 POTCAR:    PAW_PBE Ce 23Dec2003                  
 POTCAR:    PAW_PBE S 06Sep2000                   
 POTCAR:    PAW_PBE Ce 23Dec2003                  
   VRHFIN =Ce : [core= Kr 4d10]                                                                     
   LEXCH  = PE                                                                                      
   EATOM  =  1063.0861 eV,   78.1346 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Ce 23Dec2003                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.800    partial core radius                                                         
   POMASS =  140.115; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    2.700    outmost cutoff radius                                                       
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)                               
   ENMAX  =  273.042; ENMIN  =  204.781 eV                                                          
   RCLOC  =    1.810    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  580.196                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.749    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.810    radius for radial grids                                                     
   RDEPT  =    2.162    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   14 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -40258.9816   2.0000                                                             
     2  0  0.50     -6445.4884   2.0000                                                             
     2  1  1.50     -5771.7470   6.0000                                                             
     3  0  0.50     -1387.9739   2.0000                                                             
     3  1  1.50     -1173.8158   6.0000                                                             
     3  2  2.50      -869.9108  10.0000                                                             
     4  0  0.50      -280.8706   2.0000                                                             
     4  1  1.50      -210.9815   6.0000                                                             
     4  2  2.50      -110.4558  10.0000                                                             
     5  0  0.50       -40.5819   2.0000                                                             
     6  0  0.50        -3.7444   2.0000                                                             
     5  1  1.50       -23.2188   6.0000                                                             
     5  2  2.50        -3.0598   1.0000                                                             
     4  3  2.50        -5.3970   1.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -40.5819164     23  1.500                                                                 
     0     -3.7443793     23  2.300                                                                 
     1    -23.2188445     23  2.000                                                                 
     1     40.8174780     23  2.300                                                                 
     2     -3.0597556     23  2.500                                                                 
     2     13.6058260     23  2.500                                                                 
     3     -5.3970469     23  2.700                                                                 
     3     -5.8505052     23  2.700                                                                 
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          32
 
 POTCAR:    PAW_PBE S 06Sep2000                   
   VRHFIN =S : s2p4                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   276.8230 eV,   20.3459 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE S 06Sep2000                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)                               
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  335.092                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.942    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.954    radius for radial grids                                                     
   RDEPT  =    1.744    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2405.8406   2.0000                                                             
     2  0  0.50      -211.7007   2.0000                                                             
     2  1  1.50      -156.4958   6.0000                                                             
     3  0  0.50       -17.2562   2.0000                                                             
     3  1  0.50        -7.0085   4.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -17.2561641     23  1.900                                                                 
     0    -15.8743224     23  1.900                                                                 
     1     -7.0085400     23  1.900                                                                 
     1     -2.7779785     23  1.900                                                                 
     2     -6.8029130     23  1.900                                                                 
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE Ce 23Dec2003                  :
 energy of atom  1       EATOM=-1063.0861
 kinetic energy error for atom=    0.0271 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  2       EATOM= -276.8230
 kinetic energy error for atom=    0.0033 (will be added to EATOM!!)
 
 
 POSCAR: Ce8 S12
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 4.2, (08/11/21)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR: Ce8 S12
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.250  0.259  0.043-  16 2.82  16 2.82  17 2.83  17 2.83   9 2.87  15 2.93
   2  0.750  0.741  0.957-  15 2.82  15 2.82  18 2.83  18 2.83  10 2.87  16 2.93
   3  0.250  0.759  0.457-  14 2.82  14 2.82  19 2.83  19 2.83  11 2.87  13 2.93
   4  0.750  0.241  0.543-  13 2.82  13 2.82  20 2.83  20 2.83  12 2.87  14 2.93
   5  0.250  0.137  0.793-  12 2.82  12 2.82  10 2.94  10 2.94  16 2.94  16 2.94
   6  0.750  0.863  0.207-  11 2.82  11 2.82   9 2.94   9 2.94  15 2.94  15 2.94
   7  0.250  0.637  0.707-  10 2.82  10 2.82  12 2.94  12 2.94  14 2.94  14 2.94
   8  0.750  0.363  0.293-   9 2.82   9 2.82  11 2.94  11 2.94  13 2.94  13 2.94
   9  0.250  0.147  0.220-   8 2.82   8 2.82   1 2.87   6 2.94   6 2.94
  10  0.750  0.853  0.780-   7 2.82   7 2.82   2 2.87   5 2.94   5 2.94
  11  0.250  0.647  0.280-   6 2.82   6 2.82   3 2.87   8 2.94   8 2.94
  12  0.750  0.353  0.720-   5 2.82   5 2.82   4 2.87   7 2.94   7 2.94
  13  0.250  0.370  0.432-   4 2.82   4 2.82   3 2.93   8 2.94   8 2.94
  14  0.750  0.630  0.568-   3 2.82   3 2.82   4 2.93   7 2.94   7 2.94
  15  0.250  0.870  0.068-   2 2.82   2 2.82   1 2.93   6 2.94   6 2.94
  16  0.750  0.130  0.932-   1 2.82   1 2.82   2 2.93   5 2.94   5 2.94
  17  0.750  0.489  0.108-   1 2.83   1 2.83
  18  0.250  0.511  0.892-   2 2.83   2 2.83
  19  0.750  0.989  0.392-   3 2.83   3 2.83
  20  0.250  0.011  0.608-   4 2.83   4 2.83
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0394721031
 B/A-ratio  =     1.8456554989
 C/A-ratio  =     3.8264551012
  
  Lattice vectors:
  
 A1 = (   4.0394721031,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   7.4554738998,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  15.4568586349)


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


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


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry S_2 .
 The point group associated with its full space group is D_2h.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :     465.5015

  direct lattice vectors                    reciprocal lattice vectors
     4.039472103  0.000000000  0.000000000     0.247557100  0.000000000  0.000000000
     0.000000000  7.455473900  0.000000000     0.000000000  0.134129636  0.000000000
     0.000000000  0.000000000 15.456858635     0.000000000  0.000000000  0.064696199

  length of vectors
     4.039472103  7.455473900 15.456858635     0.247557100  0.134129636  0.064696199

  position of ions in fractional coordinates (direct lattice)
     0.250000000  0.259346992  0.042812999
     0.750000000  0.740652978  0.957186997
     0.250000000  0.759347022  0.457186997
     0.750000000  0.240652993  0.542813003
     0.250000000  0.137217999  0.793299973
     0.750000000  0.862782001  0.206699997
     0.250000000  0.637217999  0.706700027
     0.750000000  0.362782001  0.293300003
     0.250000000  0.147422999  0.220185995
     0.750000000  0.852576971  0.779814005
     0.250000000  0.647423029  0.279814005
     0.750000000  0.352577001  0.720185995
     0.250000000  0.370431989  0.431535006
     0.750000000  0.629567981  0.568464994
     0.250000000  0.870432019  0.068465002
     0.750000000  0.129567996  0.931535006
     0.750000000  0.488896996  0.107506000
     0.250000000  0.511102974  0.892494023
     0.750000000  0.988897026  0.392493993
     0.250000000  0.011103000  0.607505977

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20

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

 
 
 KPOINTS: Auto                                    

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    8    4    2

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.030944638  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  0.033532409  0.000000000     0.000000000  0.250000000  0.000000000
     0.000000000  0.000000000  0.032348099     0.000000000  0.000000000  0.500000000

  Length of vectors
     0.030944638  0.033532409  0.032348099

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     30 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  0.250000  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  0.500000  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  0.500000      1.000000
  0.125000  0.000000  0.500000      2.000000
  0.250000  0.000000  0.500000      2.000000
  0.375000  0.000000  0.500000      2.000000
  0.500000  0.000000  0.500000      1.000000
  0.000000  0.250000  0.500000      2.000000
  0.125000  0.250000  0.500000      4.000000
  0.250000  0.250000  0.500000      4.000000
  0.375000  0.250000  0.500000      4.000000
  0.500000  0.250000  0.500000      2.000000
  0.000000  0.500000  0.500000      1.000000
  0.125000  0.500000  0.500000      2.000000
  0.250000  0.500000  0.500000      2.000000
  0.375000  0.500000  0.500000      2.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.030945  0.000000  0.000000      2.000000
  0.061889  0.000000  0.000000      2.000000
  0.092834  0.000000  0.000000      2.000000
  0.123779  0.000000  0.000000      1.000000
  0.000000  0.033532  0.000000      2.000000
  0.030945  0.033532  0.000000      4.000000
  0.061889  0.033532  0.000000      4.000000
  0.092834  0.033532  0.000000      4.000000
  0.123779  0.033532  0.000000      2.000000
  0.000000  0.067065  0.000000      1.000000
  0.030945  0.067065  0.000000      2.000000
  0.061889  0.067065  0.000000      2.000000
  0.092834  0.067065  0.000000      2.000000
  0.123779  0.067065  0.000000      1.000000
  0.000000  0.000000  0.032348      1.000000
  0.030945  0.000000  0.032348      2.000000
  0.061889  0.000000  0.032348      2.000000
  0.092834  0.000000  0.032348      2.000000
  0.123779  0.000000  0.032348      1.000000
  0.000000  0.033532  0.032348      2.000000
  0.030945  0.033532  0.032348      4.000000
  0.061889  0.033532  0.032348      4.000000
  0.092834  0.033532  0.032348      4.000000
  0.123779  0.033532  0.032348      2.000000
  0.000000  0.067065  0.032348      1.000000
  0.030945  0.067065  0.032348      2.000000
  0.061889  0.067065  0.032348      2.000000
  0.092834  0.067065  0.032348      2.000000
  0.123779  0.067065  0.032348      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     30   k-points in BZ     NKDIM =     30   number of bands    NBANDS=    104
   number of dos      NEDOS =    301   number of ions     NIONS =     20
   non local maximal  LDIM  =      8   non local SUM 2l+1 LMDIM =     32
   total plane-waves  NPLWV =  76800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   8895
   dimension x,y,z NGX =    24 NGY =   40 NGZ =   80
   dimension x,y,z NGXF=    48 NGYF=   80 NGZF=  160
   support grid    NGXF=    48 NGYF=   80 NGZF=  160
   ions per type =               8  12
   NGX,Y,Z   is equivalent  to a cutoff of   9.88,  8.92,  8.60 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  19.75, 17.84, 17.21 a.u.

 SYSTEM =  qvasp                                   
 POSCAR =  Ce8 S12                                 

 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
 Electronic Relaxation 1
   ENCUT  =  450.0 eV  33.07 Ry    5.75 a.u.   6.99 12.90 26.74*2*pi/ulx,y,z
   ENINI  =  450.0     initial cutoff
   ENAUG  =  580.2 eV  augmentation charge cutoff
   NELM   =     60;   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   0.00000
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =    300    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    300    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.373E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 140.12 32.07
  Ionic Valenz
   ZVAL   =  12.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     168.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.24E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      23.28       157.07
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.165568  2.202604 18.484173  1.358548
  Thomas-Fermi vector in A             =   2.302092
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   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
   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
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           20
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      450.00
  volume of cell :      465.50
      direct lattice vectors                 reciprocal lattice vectors
     4.039472103  0.000000000  0.000000000     0.247557100  0.000000000  0.000000000
     0.000000000  7.455473900  0.000000000     0.000000000  0.134129636  0.000000000
     0.000000000  0.000000000 15.456858635     0.000000000  0.000000000  0.064696199

  length of vectors
     4.039472103  7.455473900 15.456858635     0.247557100  0.134129636  0.064696199


 
 k-points in units of 2pi/SCALE and weight: Auto                                    
   0.00000000  0.00000000  0.00000000       0.016
   0.03094464  0.00000000  0.00000000       0.031
   0.06188928  0.00000000  0.00000000       0.031
   0.09283391  0.00000000  0.00000000       0.031
   0.12377855  0.00000000  0.00000000       0.016
   0.00000000  0.03353241  0.00000000       0.031
   0.03094464  0.03353241  0.00000000       0.062
   0.06188928  0.03353241  0.00000000       0.062
   0.09283391  0.03353241  0.00000000       0.062
   0.12377855  0.03353241  0.00000000       0.031
   0.00000000  0.06706482  0.00000000       0.016
   0.03094464  0.06706482  0.00000000       0.031
   0.06188928  0.06706482  0.00000000       0.031
   0.09283391  0.06706482  0.00000000       0.031
   0.12377855  0.06706482  0.00000000       0.016
   0.00000000  0.00000000  0.03234810       0.016
   0.03094464  0.00000000  0.03234810       0.031
   0.06188928  0.00000000  0.03234810       0.031
   0.09283391  0.00000000  0.03234810       0.031
   0.12377855  0.00000000  0.03234810       0.016
   0.00000000  0.03353241  0.03234810       0.031
   0.03094464  0.03353241  0.03234810       0.062
   0.06188928  0.03353241  0.03234810       0.062
   0.09283391  0.03353241  0.03234810       0.062
   0.12377855  0.03353241  0.03234810       0.031
   0.00000000  0.06706482  0.03234810       0.016
   0.03094464  0.06706482  0.03234810       0.031
   0.06188928  0.06706482  0.03234810       0.031
   0.09283391  0.06706482  0.03234810       0.031
   0.12377855  0.06706482  0.03234810       0.016
 
 k-points in reciprocal lattice and weights: Auto                                    
   0.00000000  0.00000000  0.00000000       0.016
   0.12500000  0.00000000  0.00000000       0.031
   0.25000000  0.00000000  0.00000000       0.031
   0.37500000  0.00000000  0.00000000       0.031
   0.50000000  0.00000000  0.00000000       0.016
   0.00000000  0.25000000  0.00000000       0.031
   0.12500000  0.25000000  0.00000000       0.062
   0.25000000  0.25000000  0.00000000       0.062
   0.37500000  0.25000000  0.00000000       0.062
   0.50000000  0.25000000  0.00000000       0.031
   0.00000000  0.50000000  0.00000000       0.016
   0.12500000  0.50000000  0.00000000       0.031
   0.25000000  0.50000000  0.00000000       0.031
   0.37500000  0.50000000  0.00000000       0.031
   0.50000000  0.50000000  0.00000000       0.016
   0.00000000  0.00000000  0.50000000       0.016
   0.12500000  0.00000000  0.50000000       0.031
   0.25000000  0.00000000  0.50000000       0.031
   0.37500000  0.00000000  0.50000000       0.031
   0.50000000  0.00000000  0.50000000       0.016
   0.00000000  0.25000000  0.50000000       0.031
   0.12500000  0.25000000  0.50000000       0.062
   0.25000000  0.25000000  0.50000000       0.062
   0.37500000  0.25000000  0.50000000       0.062
   0.50000000  0.25000000  0.50000000       0.031
   0.00000000  0.50000000  0.50000000       0.016
   0.12500000  0.50000000  0.50000000       0.031
   0.25000000  0.50000000  0.50000000       0.031
   0.37500000  0.50000000  0.50000000       0.031
   0.50000000  0.50000000  0.50000000       0.016
 
 position of ions in fractional coordinates (direct lattice) 
   0.25000000  0.25934699  0.04281300
   0.75000000  0.74065298  0.95718700
   0.25000000  0.75934702  0.45718700
   0.75000000  0.24065299  0.54281300
   0.25000000  0.13721800  0.79329997
   0.75000000  0.86278200  0.20670000
   0.25000000  0.63721800  0.70670003
   0.75000000  0.36278200  0.29330000
   0.25000000  0.14742300  0.22018600
   0.75000000  0.85257697  0.77981400
   0.25000000  0.64742303  0.27981400
   0.75000000  0.35257700  0.72018600
   0.25000000  0.37043199  0.43153501
   0.75000000  0.62956798  0.56846499
   0.25000000  0.87043202  0.06846500
   0.75000000  0.12956800  0.93153501
   0.75000000  0.48889700  0.10750600
   0.25000000  0.51110297  0.89249402
   0.75000000  0.98889703  0.39249399
   0.25000000  0.01110300  0.60750598
 
 position of ions in cartesian coordinates  (Angst):
   1.00986803  1.93355473  0.66175447
   3.02960408  5.52191895 14.79510410
   1.00986803  5.66129190  7.06667478
   3.02960408  1.79418211  8.39018385
   1.00986803  1.02302521 12.26192554
   3.02960408  6.43244869  3.19493263
   1.00986803  4.75076216 10.92336241
   3.02960408  2.70471174  4.53349668
   1.00986803  1.09910832  3.40338380
   3.02960408  6.35636535 12.05347484
   1.00986803  4.82684549  4.32504552
   3.02960408  2.62862863 11.13181312
   1.00986803  2.76174603  6.67017558
   3.02960408  4.69372765  8.78668305
   1.00986803  6.48948320  1.05825386
   3.02960408  0.96599081 14.39860490
   3.02960408  3.64495879  1.66170504
   1.00986803  3.81051488 13.79515395
   3.02960408  7.37269597  6.06672416
   1.00986803  0.08277813  9.39013401
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   10049
 k-point   2 :   0.1250 0.0000 0.0000  plane waves:   10070
 k-point   3 :   0.2500 0.0000 0.0000  plane waves:   10102
 k-point   4 :   0.3750 0.0000 0.0000  plane waves:   10090
 k-point   5 :   0.5000 0.0000 0.0000  plane waves:   10066
 k-point   6 :   0.0000 0.2500 0.0000  plane waves:   10054
 k-point   7 :   0.1250 0.2500 0.0000  plane waves:   10071
 k-point   8 :   0.2500 0.2500 0.0000  plane waves:   10089
 k-point   9 :   0.3750 0.2500 0.0000  plane waves:   10108
 k-point  10 :   0.5000 0.2500 0.0000  plane waves:   10112
 k-point  11 :   0.0000 0.5000 0.0000  plane waves:   10054
 k-point  12 :   0.1250 0.5000 0.0000  plane waves:   10070
 k-point  13 :   0.2500 0.5000 0.0000  plane waves:   10082
 k-point  14 :   0.3750 0.5000 0.0000  plane waves:   10114
 k-point  15 :   0.5000 0.5000 0.0000  plane waves:   10160
 k-point  16 :   0.0000 0.0000 0.5000  plane waves:   10050
 k-point  17 :   0.1250 0.0000 0.5000  plane waves:   10064
 k-point  18 :   0.2500 0.0000 0.5000  plane waves:   10108
 k-point  19 :   0.3750 0.0000 0.5000  plane waves:   10126
 k-point  20 :   0.5000 0.0000 0.5000  plane waves:   10116
 k-point  21 :   0.0000 0.2500 0.5000  plane waves:   10012
 k-point  22 :   0.1250 0.2500 0.5000  plane waves:   10056
 k-point  23 :   0.2500 0.2500 0.5000  plane waves:   10100
 k-point  24 :   0.3750 0.2500 0.5000  plane waves:   10098
 k-point  25 :   0.5000 0.2500 0.5000  plane waves:   10112
 k-point  26 :   0.0000 0.5000 0.5000  plane waves:   10060
 k-point  27 :   0.1250 0.5000 0.5000  plane waves:   10100
 k-point  28 :   0.2500 0.5000 0.5000  plane waves:   10092
 k-point  29 :   0.3750 0.5000 0.5000  plane waves:   10124
 k-point  30 :   0.5000 0.5000 0.5000  plane waves:   10120

 maximum and minimum number of plane-waves per node :      1290     1235

 maximum number of plane-waves:     10160
 maximum index in each direction: 
   IXMAX=    6   IYMAX=   12   IZMAX=   26
   IXMIN=   -7   IYMIN=  -13   IZMIN=  -27


 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    60343. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      20070. kBytes
   fftplans  :        731. kBytes
   grid      :       1109. kBytes
   one-center:        147. kBytes
   wavefun   :       8286. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 25   NGZ = 53
  (NGX  = 48   NGY  = 80   NGZ  =160)
  gives a total of  17225 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     168.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          106 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.229
 Maximum number of real-space cells 5x 3x 2
 Maximum number of reciprocal cells 2x 3x 5

    FEWALD:  cpu time      0.0017: real time      0.0025


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


    POTLOK:  cpu time      0.0117: real time      0.0167
    SETDIJ:  cpu time      0.0080: real time      0.0105
     EDDAV:  cpu time      2.1516: real time      2.2775
       DOS:  cpu time      0.0032: real time      0.0075
    --------------------------------------------
      LOOP:  cpu time      2.1745: real time      2.3122

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) : 0.1911512E+04  (-0.5980690E+04)
 number of electron     168.0000000 magnetization 
 augmentation part      168.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1482.01771815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       190.62733445
  PAW double counting   =      9416.53011166    -9184.28073215
  entropy T*S    EENTRO =        -0.00070959
  eigenvalues    EBANDS =      1279.89331554
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1911.51190233 eV

  energy without entropy =     1911.51261192  energy(sigma->0) =     1911.51213886


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




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


     EDDAV:  cpu time      2.3893: real time      2.4021
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.3915: real time      2.4043

 eigenvalue-minimisations  :  7608
 total energy-change (2. order) :-0.1448840E+04  (-0.1390903E+04)
 number of electron     168.0000000 magnetization 
 augmentation part      168.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1482.01771815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       190.62733445
  PAW double counting   =      9416.53011166    -9184.28073215
  entropy T*S    EENTRO =        -0.00132988
  eigenvalues    EBANDS =      -168.94619634
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       462.67177016 eV

  energy without entropy =      462.67310004  energy(sigma->0) =      462.67221346


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




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


     EDDAV:  cpu time      2.7345: real time      2.7539
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.7370: real time      2.7564

 eigenvalue-minimisations  :  8856
 total energy-change (2. order) :-0.5293329E+03  (-0.5188816E+03)
 number of electron     168.0000000 magnetization 
 augmentation part      168.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1482.01771815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       190.62733445
  PAW double counting   =      9416.53011166    -9184.28073215
  entropy T*S    EENTRO =        -0.21564275
  eigenvalues    EBANDS =      -698.06479530
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.66114166 eV

  energy without entropy =      -66.44549892  energy(sigma->0) =      -66.58926075


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




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


     EDDAV:  cpu time      3.0630: real time      3.0752
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0652: real time      3.0774

 eigenvalue-minimisations  : 10424
 total energy-change (2. order) :-0.6897477E+02  (-0.6795701E+02)
 number of electron     168.0000000 magnetization 
 augmentation part      168.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1482.01771815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       190.62733445
  PAW double counting   =      9416.53011166    -9184.28073215
  entropy T*S    EENTRO =         0.05238620
  eigenvalues    EBANDS =      -767.30759322
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.63591064 eV

  energy without entropy =     -135.68829684  energy(sigma->0) =     -135.65337271


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




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


     EDDAV:  cpu time      3.1945: real time      3.2016
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0700: real time      0.0746
    MIXING:  cpu time      0.0024: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      3.2693: real time      3.2840

 eigenvalue-minimisations  : 10880
 total energy-change (2. order) :-0.4231539E+01  (-0.4125415E+01)
 number of electron     167.9999991 magnetization 
 augmentation part      -20.5282649 magnetization 

 Broyden mixing:
  rms(total) = 0.29890E+01    rms(broyden)= 0.29889E+01
  rms(prec ) = 0.31251E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1482.01771815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       190.62733445
  PAW double counting   =      9416.53011166    -9184.28073215
  entropy T*S    EENTRO =         0.08601507
  eigenvalues    EBANDS =      -771.57276102
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -139.86744957 eV

  energy without entropy =     -139.95346464  energy(sigma->0) =     -139.89612126


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




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


    POTLOK:  cpu time      0.0084: real time      0.0155
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.8902: real time      2.8952
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0664: real time      0.0664
    MIXING:  cpu time      0.0011: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.9722: real time      2.9857

 eigenvalue-minimisations  :  9672
 total energy-change (2. order) :-0.6250500E+01  (-0.1389939E+02)
 number of electron     167.9999954 magnetization 
 augmentation part      -11.7787707 magnetization 

 Broyden mixing:
  rms(total) = 0.38153E+01    rms(broyden)= 0.38152E+01
  rms(prec ) = 0.48354E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4053
  0.4053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1446.48831571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       193.21339235
  PAW double counting   =     10380.62916772   -10149.61842291
  entropy T*S    EENTRO =        -0.34567817
  eigenvalues    EBANDS =      -814.26839384
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -146.11794999 eV

  energy without entropy =     -145.77227182  energy(sigma->0) =     -146.00272393


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




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


    POTLOK:  cpu time      0.0102: real time      0.0162
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.2455: real time      3.2547
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0660: real time      0.0660
    MIXING:  cpu time      0.0009: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.3286: real time      3.3445

 eigenvalue-minimisations  : 11032
 total energy-change (2. order) : 0.1397326E+01  (-0.4034899E+02)
 number of electron     168.0000000 magnetization 
 augmentation part      -11.5336502 magnetization 

 Broyden mixing:
  rms(total) = 0.39548E+01    rms(broyden)= 0.39546E+01
  rms(prec ) = 0.48563E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3841
  0.6220  0.1461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1487.76138096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       193.87955778
  PAW double counting   =     10757.05230205   -10533.58345693
  entropy T*S    EENTRO =        -0.03534413
  eigenvalues    EBANDS =      -765.03260211
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -144.72062373 eV

  energy without entropy =     -144.68527960  energy(sigma->0) =     -144.70884235


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




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


    POTLOK:  cpu time      0.0081: real time      0.0162
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.9544: real time      2.9648
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0660: real time      0.0660
    MIXING:  cpu time      0.0006: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0348: real time      3.0538

 eigenvalue-minimisations  :  9368
 total energy-change (2. order) : 0.3100355E+01  (-0.1789733E+02)
 number of electron     167.9999992 magnetization 
 augmentation part      -19.7029060 magnetization 

 Broyden mixing:
  rms(total) = 0.24675E+01    rms(broyden)= 0.24674E+01
  rms(prec ) = 0.28381E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1458
  2.9703  0.2336  0.2336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1529.20511234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       194.49796313
  PAW double counting   =     11170.93577718   -10955.13268035
  entropy T*S    EENTRO =        -0.00396497
  eigenvalues    EBANDS =      -713.47255193
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -141.62026872 eV

  energy without entropy =     -141.61630375  energy(sigma->0) =     -141.61894706


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




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


    POTLOK:  cpu time      0.0092: real time      0.0191
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      3.0890: real time      3.0965
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0663: real time      0.0680
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1708: real time      3.1898

 eigenvalue-minimisations  : 10160
 total energy-change (2. order) :-0.8814580E+00  (-0.4038195E+01)
 number of electron     167.9999995 magnetization 
 augmentation part      -22.5645159 magnetization 

 Broyden mixing:
  rms(total) = 0.15168E+01    rms(broyden)= 0.15168E+01
  rms(prec ) = 0.18230E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9719
  2.7671  0.6215  0.2495  0.2495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1540.41669189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.27160396
  PAW double counting   =     14105.29106653   -13897.47507254
  entropy T*S    EENTRO =         0.06912266
  eigenvalues    EBANDS =      -698.00205596
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -142.50172667 eV

  energy without entropy =     -142.57084933  energy(sigma->0) =     -142.52476756


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




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


    POTLOK:  cpu time      0.0087: real time      0.0173
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      2.9429: real time      2.9473
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0654: real time      0.0667
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0231: real time      3.0375

 eigenvalue-minimisations  :  9864
 total energy-change (2. order) : 0.2908683E+01  (-0.1200472E+01)
 number of electron     167.9999992 magnetization 
 augmentation part      -20.6242917 magnetization 

 Broyden mixing:
  rms(total) = 0.12661E+01    rms(broyden)= 0.12661E+01
  rms(prec ) = 0.15974E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8205
  2.5194  0.5540  0.5540  0.2374  0.2374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1516.45856014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.77135077
  PAW double counting   =     13619.50746304   -13407.47468669
  entropy T*S    EENTRO =         0.05224514
  eigenvalues    EBANDS =      -722.75115679
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -139.59304411 eV

  energy without entropy =     -139.64528925  energy(sigma->0) =     -139.61045916


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




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0080: real time      0.0161
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.1072: real time      3.1155
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0667: real time      0.0667
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.1885: real time      3.2048

 eigenvalue-minimisations  : 10368
 total energy-change (2. order) : 0.1435085E+01  (-0.1933084E+00)
 number of electron     167.9999993 magnetization 
 augmentation part      -20.3578618 magnetization 

 Broyden mixing:
  rms(total) = 0.10703E+01    rms(broyden)= 0.10703E+01
  rms(prec ) = 0.13712E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7293
  2.4715  0.4487  0.2509  0.2509  0.4769  0.4769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1508.46352214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.54586719
  PAW double counting   =     13291.83209940   -13077.50983545
  entropy T*S    EENTRO =         0.02064718
  eigenvalues    EBANDS =      -731.34351568
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -138.15795893 eV

  energy without entropy =     -138.17860612  energy(sigma->0) =     -138.16484133


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




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0094: real time      0.0193
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      3.2885: real time      3.2993
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0670: real time      0.0670
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3717: real time      3.3925

 eigenvalue-minimisations  : 10912
 total energy-change (2. order) : 0.7174327E+00  (-0.7538765E-01)
 number of electron     167.9999992 magnetization 
 augmentation part      -20.1525305 magnetization 

 Broyden mixing:
  rms(total) = 0.85298E+00    rms(broyden)= 0.85297E+00
  rms(prec ) = 0.10896E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7580
  2.4664  0.6113  0.6113  0.2427  0.2427  0.5659  0.5659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1504.25680883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.47493264
  PAW double counting   =     13223.77500126   -13008.05449255
  entropy T*S    EENTRO =         0.01602725
  eigenvalues    EBANDS =      -736.15548657
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -137.44052624 eV

  energy without entropy =     -137.45655349  energy(sigma->0) =     -137.44586865


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




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0081: real time      0.0158
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      3.3754: real time      3.3864
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0659: real time      0.0659
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.4557: real time      3.4745

 eigenvalue-minimisations  : 11600
 total energy-change (2. order) : 0.3324960E+00  (-0.4542941E-01)
 number of electron     167.9999992 magnetization 
 augmentation part      -20.0874190 magnetization 

 Broyden mixing:
  rms(total) = 0.54920E+00    rms(broyden)= 0.54918E+00
  rms(prec ) = 0.69022E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  2.4902  0.8121  0.8121  0.2436  0.2436  0.5778  0.5778  0.4380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1502.12283404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.43810530
  PAW double counting   =     13231.60567115   -13014.80458686
  entropy T*S    EENTRO =        -0.01024199
  eigenvalues    EBANDS =      -738.97444432
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -137.10803019 eV

  energy without entropy =     -137.09778819  energy(sigma->0) =     -137.10461619


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




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0084: real time      0.0191
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.4754: real time      3.4804
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0665: real time      0.0665
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.5568: real time      3.5725

 eigenvalue-minimisations  : 11944
 total energy-change (2. order) : 0.1289941E-01  (-0.1054227E-01)
 number of electron     167.9999992 magnetization 
 augmentation part      -20.0061801 magnetization 

 Broyden mixing:
  rms(total) = 0.65073E+00    rms(broyden)= 0.65073E+00
  rms(prec ) = 0.83441E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8926
  2.4302  1.3777  1.3777  0.6975  0.5921  0.5921  0.2433  0.2433  0.4792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1501.71678312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.42015540
  PAW double counting   =     13252.09912567   -13034.55920389
  entropy T*S    EENTRO =        -0.02288182
  eigenvalues    EBANDS =      -740.07584359
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -137.09513078 eV

  energy without entropy =     -137.07224896  energy(sigma->0) =     -137.08750350


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




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0131: real time      0.0179
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.8600: real time      2.8654
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0666: real time      0.0666
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9461: real time      2.9564

 eigenvalue-minimisations  :  9544
 total energy-change (2. order) : 0.2681310E+00  (-0.1469880E+00)
 number of electron     167.9999982 magnetization 
 augmentation part      -19.3561485 magnetization 

 Broyden mixing:
  rms(total) = 0.36839E+00    rms(broyden)= 0.36817E+00
  rms(prec ) = 0.48415E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8581
  2.4984  1.4084  1.4084  0.6156  0.6156  0.5924  0.5924  0.2433  0.2433  0.3633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1498.19432566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.26027033
  PAW double counting   =     13259.35665995   -13038.52548318
  entropy T*S    EENTRO =        -0.14252405
  eigenvalues    EBANDS =      -746.34189768
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82699973 eV

  energy without entropy =     -136.68447568  energy(sigma->0) =     -136.77949172


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




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0082: real time      0.0173
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      3.3213: real time      3.3264
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0656: real time      0.0671
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.4016: real time      3.4173

 eigenvalue-minimisations  : 11432
 total energy-change (2. order) : 0.9571797E-02  (-0.5508535E-01)
 number of electron     167.9999989 magnetization 
 augmentation part      -19.5805044 magnetization 

 Broyden mixing:
  rms(total) = 0.16377E+00    rms(broyden)= 0.16370E+00
  rms(prec ) = 0.19872E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9157
  2.3866  1.6508  1.6508  0.7449  0.7449  0.7549  0.7549  0.2433  0.2433  0.5299
  0.3684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.28410155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.31123480
  PAW double counting   =     13280.30856540   -13059.42290416
  entropy T*S    EENTRO =        -0.11632432
  eigenvalues    EBANDS =      -745.37419869
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81742794 eV

  energy without entropy =     -136.70110362  energy(sigma->0) =     -136.77865316


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




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0077: real time      0.0165
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      2.9313: real time      2.9347
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0654: real time      0.0667
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0108: real time      3.0243

 eigenvalue-minimisations  :  9640
 total energy-change (2. order) : 0.2149105E-01  (-0.1528115E-01)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3738763 magnetization 

 Broyden mixing:
  rms(total) = 0.11025E+00    rms(broyden)= 0.11024E+00
  rms(prec ) = 0.13709E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9038
  2.0629  2.0629  1.2301  1.0222  1.0222  0.7582  0.6782  0.6782  0.2433  0.2433
  0.4760  0.3678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1498.83309478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.23827729
  PAW double counting   =     13272.78018602   -13049.70110456
  entropy T*S    EENTRO =        -0.15794509
  eigenvalues    EBANDS =      -747.88255633
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.79593689 eV

  energy without entropy =     -136.63799180  energy(sigma->0) =     -136.74328853


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0075: real time      0.0164
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.9691: real time      2.9740
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0660: real time      0.0661
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0491: real time      3.0629

 eigenvalue-minimisations  : 10032
 total energy-change (2. order) :-0.4097665E-01  (-0.3361741E-01)
 number of electron     167.9999982 magnetization 
 augmentation part      -19.1457477 magnetization 

 Broyden mixing:
  rms(total) = 0.48508E+00    rms(broyden)= 0.48501E+00
  rms(prec ) = 0.63499E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8468
  2.1107  1.6238  1.6238  1.0580  1.0580  0.6784  0.6784  0.7154  0.2433  0.2433
  0.4697  0.3552  0.1509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1497.85592470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.23368132
  PAW double counting   =     13245.86863754   -13022.08153985
  entropy T*S    EENTRO =        -0.20772958
  eigenvalues    EBANDS =      -749.55433883
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.83691354 eV

  energy without entropy =     -136.62918396  energy(sigma->0) =     -136.76767034


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0076: real time      0.0169
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time      3.3193: real time      3.3244
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0659: real time      0.0659
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.3999: real time      3.4144

 eigenvalue-minimisations  : 11432
 total energy-change (2. order) : 0.4252435E-01  (-0.1039687E-01)
 number of electron     167.9999986 magnetization 
 augmentation part      -19.2698183 magnetization 

 Broyden mixing:
  rms(total) = 0.19232E+00    rms(broyden)= 0.19229E+00
  rms(prec ) = 0.24941E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8338
  2.2512  1.6219  1.6219  1.0347  1.0347  0.6929  0.6319  0.6319  0.2433  0.2433
  0.4588  0.4174  0.3945  0.3945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1498.41391476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.25930794
  PAW double counting   =     13249.46271907   -13025.85528341
  entropy T*S    EENTRO =        -0.19023932
  eigenvalues    EBANDS =      -748.81727927
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.79438918 eV

  energy without entropy =     -136.60414986  energy(sigma->0) =     -136.73097608


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0080: real time      0.0173
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      3.2700: real time      3.2749
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0659: real time      0.0659
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.3507: real time      3.3647

 eigenvalue-minimisations  : 11224
 total energy-change (2. order) : 0.5018922E-02  (-0.1641826E-02)
 number of electron     167.9999986 magnetization 
 augmentation part      -19.3188396 magnetization 

 Broyden mixing:
  rms(total) = 0.11235E+00    rms(broyden)= 0.11235E+00
  rms(prec ) = 0.14371E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8548
  2.1956  2.1956  1.0984  1.0984  1.0330  1.0330  0.6745  0.6745  0.6068  0.6068
  0.2433  0.2433  0.4601  0.3296  0.3296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1498.78136044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.26660463
  PAW double counting   =     13250.50438974   -13026.91294926
  entropy T*S    EENTRO =        -0.18402903
  eigenvalues    EBANDS =      -748.44232646
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78937026 eV

  energy without entropy =     -136.60534123  energy(sigma->0) =     -136.72802725


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0084: real time      0.0166
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.4982: real time      3.5049
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0665: real time      0.0665
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.5797: real time      3.5945

 eigenvalue-minimisations  : 12048
 total energy-change (2. order) :-0.5825531E-02  (-0.2001379E-03)
 number of electron     167.9999985 magnetization 
 augmentation part      -19.2897922 magnetization 

 Broyden mixing:
  rms(total) = 0.19050E+00    rms(broyden)= 0.19050E+00
  rms(prec ) = 0.24767E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9380
  2.6193  2.6193  1.4536  1.4536  0.9719  0.9719  0.7200  0.7200  0.7032  0.7032
  0.2433  0.2433  0.4691  0.4248  0.3455  0.3455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1498.69847152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.25480812
  PAW double counting   =     13242.14957051   -13018.41526209
  entropy T*S    EENTRO =        -0.19404671
  eigenvalues    EBANDS =      -748.65209466
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.79519579 eV

  energy without entropy =     -136.60114908  energy(sigma->0) =     -136.73051355


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0081: real time      0.0172
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.0504: real time      3.0551
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0667: real time      0.0667
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1317: real time      3.1455

 eigenvalue-minimisations  : 10416
 total energy-change (2. order) :-0.8009436E-02  (-0.9647371E-03)
 number of electron     167.9999984 magnetization 
 augmentation part      -19.2301807 magnetization 

 Broyden mixing:
  rms(total) = 0.27996E+00    rms(broyden)= 0.27995E+00
  rms(prec ) = 0.36766E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9548
  2.6932  2.6932  1.6687  1.6687  1.0259  1.0259  0.7973  0.7973  0.6476  0.6476
  0.2433  0.2433  0.4873  0.4245  0.4245  0.3714  0.3714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1498.51324531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.25590374
  PAW double counting   =     13227.28428232   -13003.33695682
  entropy T*S    EENTRO =        -0.20467633
  eigenvalues    EBANDS =      -749.04881340
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80320523 eV

  energy without entropy =     -136.59852889  energy(sigma->0) =     -136.73497978


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0076: real time      0.0168
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.0941: real time      3.0990
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0675: real time      0.0675
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.1763: real time      3.1904

 eigenvalue-minimisations  : 10424
 total energy-change (2. order) : 0.6837929E-02  ( 0.5798380E-04)
 number of electron     167.9999985 magnetization 
 augmentation part      -19.2571154 magnetization 

 Broyden mixing:
  rms(total) = 0.22153E+00    rms(broyden)= 0.22153E+00
  rms(prec ) = 0.29091E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9705
  2.7208  2.7208  1.8039  1.8039  1.0537  1.0537  0.8282  0.8282  0.6174  0.6174
  0.6376  0.6376  0.2433  0.2433  0.4722  0.4722  0.3577  0.3577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1498.76631958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.26363992
  PAW double counting   =     13227.20059164   -13003.24446738
  entropy T*S    EENTRO =        -0.19990561
  eigenvalues    EBANDS =      -748.81020686
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.79636730 eV

  energy without entropy =     -136.59646169  energy(sigma->0) =     -136.72973209


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0080: real time      0.0169
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.9764: real time      2.9816
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0662: real time      0.0662
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0574: real time      3.0716

 eigenvalue-minimisations  : 10064
 total energy-change (2. order) : 0.7847871E-02  (-0.1145128E-02)
 number of electron     167.9999986 magnetization 
 augmentation part      -19.3006835 magnetization 

 Broyden mixing:
  rms(total) = 0.10272E+00    rms(broyden)= 0.10271E+00
  rms(prec ) = 0.13455E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9505
  2.6898  2.6898  1.8510  1.8510  1.0608  1.0608  0.8527  0.8527  0.6501  0.6501
  0.6698  0.6698  0.2433  0.2433  0.4849  0.3649  0.3649  0.4054  0.4054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.07122100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.27503693
  PAW double counting   =     13227.18405791   -13003.33028742
  entropy T*S    EENTRO =        -0.18938924
  eigenvalues    EBANDS =      -748.41701717
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78851943 eV

  energy without entropy =     -136.59913018  energy(sigma->0) =     -136.72538968


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0083: real time      0.0174
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      2.8923: real time      2.8972
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0668: real time      0.0668
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9743: real time      2.9882

 eigenvalue-minimisations  :  9656
 total energy-change (2. order) : 0.1374353E-02  ( 0.1927290E-04)
 number of electron     167.9999986 magnetization 
 augmentation part      -19.3218997 magnetization 

 Broyden mixing:
  rms(total) = 0.76225E-01    rms(broyden)= 0.76223E-01
  rms(prec ) = 0.99877E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9478
  2.7225  2.7225  1.8851  1.8851  1.0545  1.0545  0.7216  0.7216  0.8127  0.8127
  0.5834  0.5834  0.6089  0.6089  0.2433  0.2433  0.4866  0.4866  0.3596  0.3596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.21394310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.27870952
  PAW double counting   =     13225.67619702   -13001.91587667
  entropy T*S    EENTRO =        -0.18584497
  eigenvalues    EBANDS =      -748.18668744
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78714507 eV

  energy without entropy =     -136.60130010  energy(sigma->0) =     -136.72519675


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0076: real time      0.0171
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.3296: real time      2.3445
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0743: real time      0.0744
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.4183: real time      2.4427

 eigenvalue-minimisations  :  6704
 total energy-change (2. order) : 0.5452403E-03  ( 0.1431940E-03)
 number of electron     167.9999986 magnetization 
 augmentation part      -19.3273536 magnetization 

 Broyden mixing:
  rms(total) = 0.61311E-01    rms(broyden)= 0.61310E-01
  rms(prec ) = 0.80427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9901
  2.7102  2.7102  2.0466  2.0466  1.1702  1.1702  1.0118  1.0118  0.8488  0.8488
  0.6392  0.6392  0.6521  0.6521  0.2433  0.2433  0.4907  0.4668  0.4668  0.3613
  0.3613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.27432354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.28050388
  PAW double counting   =     13224.40808679   -13000.67394943
  entropy T*S    EENTRO =        -0.18442476
  eigenvalues    EBANDS =      -748.10279334
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78659983 eV

  energy without entropy =     -136.60217507  energy(sigma->0) =     -136.72512491


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0166: real time      0.0252
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      2.3913: real time      2.4018
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0666: real time      0.0667
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.4817: real time      2.5011

 eigenvalue-minimisations  :  7192
 total energy-change (2. order) : 0.3068932E-03  ( 0.1379770E-03)
 number of electron     167.9999986 magnetization 
 augmentation part      -19.3338817 magnetization 

 Broyden mixing:
  rms(total) = 0.54908E-01    rms(broyden)= 0.54908E-01
  rms(prec ) = 0.72197E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0495
  3.1805  2.4007  2.4007  2.4839  1.4354  1.4354  1.0214  1.0214  0.8643  0.8643
  0.6543  0.6543  0.7018  0.6383  0.6383  0.2433  0.2433  0.5042  0.4906  0.4906
  0.3611  0.3611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.34318118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.28378844
  PAW double counting   =     13222.86198261   -12999.17267021
  entropy T*S    EENTRO =        -0.18349103
  eigenvalues    EBANDS =      -747.99302213
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78629294 eV

  energy without entropy =     -136.60280191  energy(sigma->0) =     -136.72512926


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0086: real time      0.0162
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.0196: real time      3.0258
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0670: real time      0.0670
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.1018: real time      3.1155

 eigenvalue-minimisations  : 10064
 total energy-change (2. order) : 0.6251070E-03  (-0.3601182E-03)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3530678 magnetization 

 Broyden mixing:
  rms(total) = 0.21251E-01    rms(broyden)= 0.21228E-01
  rms(prec ) = 0.27784E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0151
  2.9198  2.6685  2.4558  2.4558  1.4481  1.4481  1.0261  1.0261  0.8738  0.8738
  0.6546  0.6546  0.7025  0.6324  0.6324  0.2433  0.2433  0.5070  0.4910  0.4910
  0.3611  0.3611  0.1761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.46748544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.28888167
  PAW double counting   =     13220.91432656   -12997.28584222
  entropy T*S    EENTRO =        -0.17681178
  eigenvalues    EBANDS =      -747.81903718
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78566783 eV

  energy without entropy =     -136.60885605  energy(sigma->0) =     -136.72673057


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0074: real time      0.0171
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.3177: real time      2.3231
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0668: real time      0.0668
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.3988: real time      2.4139

 eigenvalue-minimisations  :  6912
 total energy-change (2. order) : 0.1737739E-03  ( 0.8775328E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3549124 magnetization 

 Broyden mixing:
  rms(total) = 0.11527E-01    rms(broyden)= 0.11527E-01
  rms(prec ) = 0.14878E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0576
  3.0090  2.7693  2.7693  2.5430  1.4966  1.4966  1.0751  1.0751  0.8159  0.8159
  0.8238  0.8238  0.6534  0.6534  0.7425  0.2433  0.2433  0.5812  0.5812  0.4864
  0.4815  0.4815  0.3611  0.3611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.48279295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.28898688
  PAW double counting   =     13219.84300833   -12996.24337127
  entropy T*S    EENTRO =        -0.17738989
  eigenvalues    EBANDS =      -747.77423573
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78549406 eV

  energy without entropy =     -136.60810417  energy(sigma->0) =     -136.72636410


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0077: real time      0.0167
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time      2.0088: real time      2.0219
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0668: real time      0.0668
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.0905: real time      2.1127

 eigenvalue-minimisations  :  5368
 total energy-change (2. order) : 0.1390937E-03  ( 0.1052228E-03)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3545479 magnetization 

 Broyden mixing:
  rms(total) = 0.66861E-02    rms(broyden)= 0.66854E-02
  rms(prec ) = 0.85766E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0727
  3.0573  3.0573  2.6647  2.6647  1.3797  1.3797  1.2312  1.2312  0.9549  0.9549
  0.8777  0.7944  0.7944  0.6550  0.6550  0.2433  0.2433  0.6423  0.6423  0.3611
  0.3611  0.5309  0.4869  0.4869  0.4683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.49502030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29002959
  PAW double counting   =     13219.66919523   -12996.07236844
  entropy T*S    EENTRO =        -0.17782845
  eigenvalues    EBANDS =      -747.75966316
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78535497 eV

  energy without entropy =     -136.60752651  energy(sigma->0) =     -136.72607881


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0157: real time      0.0160
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      1.9381: real time      1.9723
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0670: real time      0.0670
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.0276: real time      2.0621

 eigenvalue-minimisations  :  5280
 total energy-change (2. order) : 0.9952801E-04  ( 0.9542765E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3562295 magnetization 

 Broyden mixing:
  rms(total) = 0.57031E-02    rms(broyden)= 0.57029E-02
  rms(prec ) = 0.73082E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1104
  3.4724  3.4495  3.4495  2.0244  1.5474  1.5474  1.2360  1.2360  0.9708  0.9708
  0.9224  0.7659  0.7659  0.6544  0.6544  0.7224  0.7224  0.2433  0.2433  0.3611
  0.3611  0.5545  0.5545  0.4862  0.4862  0.4679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.51292222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29026093
  PAW double counting   =     13219.37402459   -12995.78410831
  entropy T*S    EENTRO =        -0.17767620
  eigenvalues    EBANDS =      -747.73513479
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78525544 eV

  energy without entropy =     -136.60757924  energy(sigma->0) =     -136.72603004


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0072: real time      0.0174
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.0945: real time      2.1027
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0656: real time      0.0657
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1745: real time      2.1930

 eigenvalue-minimisations  :  6032
 total energy-change (2. order) : 0.8269625E-04  ( 0.7144251E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3502139 magnetization 

 Broyden mixing:
  rms(total) = 0.60011E-02    rms(broyden)= 0.59988E-02
  rms(prec ) = 0.78618E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1007
  3.4526  3.4526  3.2108  2.5423  1.5424  1.5424  1.1870  1.1870  0.9674  0.9674
  0.8560  0.8560  0.9056  0.6536  0.6536  0.7462  0.7462  0.2433  0.2433  0.6738
  0.3611  0.3611  0.4994  0.4894  0.4894  0.4440  0.4440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.47725162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.28991252
  PAW double counting   =     13219.70268966   -12996.09300902
  entropy T*S    EENTRO =        -0.17921000
  eigenvalues    EBANDS =      -747.78860485
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78517274 eV

  energy without entropy =     -136.60596274  energy(sigma->0) =     -136.72543607


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0167
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.9265: real time      1.9334
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0664: real time      0.0664
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.0073: real time      2.0236

 eigenvalue-minimisations  :  5264
 total energy-change (2. order) : 0.8499189E-04  ( 0.7491863E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3520466 magnetization 

 Broyden mixing:
  rms(total) = 0.20788E-02    rms(broyden)= 0.20785E-02
  rms(prec ) = 0.26377E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1007
  3.4009  3.4009  3.0456  2.5071  1.6159  1.6159  1.2074  1.2074  1.2328  0.9359
  0.9359  1.0044  1.0044  0.6537  0.6537  0.7105  0.7105  0.2433  0.2433  0.6754
  0.6754  0.3611  0.3611  0.4861  0.4861  0.5206  0.4624  0.4624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.48551300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.28977915
  PAW double counting   =     13219.49646339   -12995.89102852
  entropy T*S    EENTRO =        -0.17871730
  eigenvalues    EBANDS =      -747.77637203
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78508775 eV

  energy without entropy =     -136.60637045  energy(sigma->0) =     -136.72551531


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0165
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      1.7459: real time      1.7489
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0662: real time      0.0662
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.8264: real time      1.8387

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.7054925E-04  ( 0.6833880E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3524539 magnetization 

 Broyden mixing:
  rms(total) = 0.10734E-02    rms(broyden)= 0.10728E-02
  rms(prec ) = 0.12805E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0949
  3.4638  3.4638  2.6786  2.6786  1.6340  1.5085  1.5085  1.2729  1.2729  0.9580
  0.9580  1.0114  1.0114  0.6543  0.6543  0.7094  0.7094  0.2433  0.2433  0.7331
  0.7331  0.3611  0.3611  0.5760  0.4883  0.4883  0.4990  0.4394  0.4394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.48429223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.28999174
  PAW double counting   =     13219.42426784   -12995.82443939
  entropy T*S    EENTRO =        -0.17861097
  eigenvalues    EBANDS =      -747.77223477
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78501720 eV

  energy without entropy =     -136.60640623  energy(sigma->0) =     -136.72548021


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0172
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      1.9134: real time      1.9167
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0668: real time      0.0668
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.9944: real time      2.0077

 eigenvalue-minimisations  :  5280
 total energy-change (2. order) : 0.5862404E-04  ( 0.5929263E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3541131 magnetization 

 Broyden mixing:
  rms(total) = 0.49159E-02    rms(broyden)= 0.49155E-02
  rms(prec ) = 0.64385E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1694
  3.7943  3.7943  3.0971  3.0971  2.3722  1.7324  1.7324  1.2414  1.2414  0.9416
  0.9416  0.9614  0.9614  0.6536  0.6536  0.7513  0.7513  0.7734  0.7734  0.2433
  0.2433  0.6264  0.6264  0.3611  0.3611  0.4852  0.4852  0.5295  0.4565  0.3985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.49297419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29029494
  PAW double counting   =     13219.24269529   -12995.64853925
  entropy T*S    EENTRO =        -0.17814649
  eigenvalues    EBANDS =      -747.75858944
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78495858 eV

  energy without entropy =     -136.60681209  energy(sigma->0) =     -136.72557641


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0156: real time      0.0159
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.7964: real time      1.7998
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0669: real time      0.0669
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8857: real time      1.8895

 eigenvalue-minimisations  :  4784
 total energy-change (2. order) : 0.5625308E-04  ( 0.5648596E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3549774 magnetization 

 Broyden mixing:
  rms(total) = 0.49565E-02    rms(broyden)= 0.49564E-02
  rms(prec ) = 0.65100E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1433
  4.0294  3.3344  3.3344  2.4562  2.4562  1.5584  1.5584  1.2660  1.2660  1.1062
  1.1062  0.9447  0.9447  0.9779  0.9779  0.6539  0.6539  0.7613  0.7613  0.2433
  0.2433  0.6310  0.6310  0.3611  0.3611  0.4875  0.4875  0.4986  0.4986  0.4828
  0.3707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.50130872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29068700
  PAW double counting   =     13219.00383373   -12995.41590902
  entropy T*S    EENTRO =        -0.17802945
  eigenvalues    EBANDS =      -747.74447644
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78490232 eV

  energy without entropy =     -136.60687288  energy(sigma->0) =     -136.72555917


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0074: real time      0.0180
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.7522: real time      1.7556
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0671: real time      0.0671
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8337: real time      1.8478

 eigenvalue-minimisations  :  4600
 total energy-change (2. order) : 0.5560686E-04  ( 0.5033538E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3539459 magnetization 

 Broyden mixing:
  rms(total) = 0.23699E-02    rms(broyden)= 0.23694E-02
  rms(prec ) = 0.30873E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1236
  3.8024  3.4720  3.4720  1.8893  1.8893  1.8474  1.8474  1.7519  1.2471  1.2471
  0.9463  0.9463  1.0860  0.9590  0.9590  0.6538  0.6538  0.7484  0.7484  0.2433
  0.2433  0.6454  0.6454  0.3611  0.3611  0.5392  0.5392  0.4858  0.4858  0.4774
  0.3807  0.3807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.49113545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29066571
  PAW double counting   =     13219.06005606   -12995.46849320
  entropy T*S    EENTRO =        -0.17845460
  eigenvalues    EBANDS =      -747.75778581
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78484672 eV

  energy without entropy =     -136.60639212  energy(sigma->0) =     -136.72536185


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0167
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.8399: real time      1.8442
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0660: real time      0.0660
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9204: real time      1.9341

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) : 0.4683158E-04  ( 0.4566758E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3532219 magnetization 

 Broyden mixing:
  rms(total) = 0.45524E-03    rms(broyden)= 0.45314E-03
  rms(prec ) = 0.50479E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0861
  3.5832  3.5832  3.2356  2.0041  2.0041  1.7514  1.7514  1.4444  1.2557  1.2557
  0.3887  0.9457  0.9457  1.1098  0.9621  0.9621  0.6538  0.6538  0.7497  0.7497
  0.2433  0.2433  0.6594  0.6594  0.3611  0.3611  0.5394  0.5394  0.4857  0.4857
  0.4772  0.3975  0.3975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.48914567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29047959
  PAW double counting   =     13218.91423877   -12995.32060278
  entropy T*S    EENTRO =        -0.17861887
  eigenvalues    EBANDS =      -747.76145149
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78479988 eV

  energy without entropy =     -136.60618101  energy(sigma->0) =     -136.72526026


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0078: real time      0.0164
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      1.6780: real time      1.6797
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0659: real time      0.0659
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7587: real time      1.7690

 eigenvalue-minimisations  :  4280
 total energy-change (2. order) : 0.4246304E-04  ( 0.4244999E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3532158 magnetization 

 Broyden mixing:
  rms(total) = 0.51308E-03    rms(broyden)= 0.51286E-03
  rms(prec ) = 0.58415E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0445
  3.6947  3.6947  2.6097  2.6097  1.9177  1.3359  1.3359  1.2049  1.2049  1.2297
  1.2297  0.9338  0.9338  1.0611  1.0611  0.3860  0.3860  0.6538  0.6538  0.7460
  0.7460  0.2433  0.2433  0.6306  0.6306  0.3611  0.3611  0.5699  0.5699  0.4845
  0.4845  0.4780  0.4145  0.4145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.48927734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29048025
  PAW double counting   =     13218.92133780   -12995.32783090
  entropy T*S    EENTRO =        -0.17862530
  eigenvalues    EBANDS =      -747.76114250
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78475742 eV

  energy without entropy =     -136.60613212  energy(sigma->0) =     -136.72521565


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0072: real time      0.0163
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      1.6554: real time      1.6586
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0666: real time      0.0666
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7363: real time      1.7486

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.3855455E-04  ( 0.3857283E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3531684 magnetization 

 Broyden mixing:
  rms(total) = 0.55649E-03    rms(broyden)= 0.55616E-03
  rms(prec ) = 0.60289E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0381
  3.7176  3.7176  2.6368  2.6368  1.8502  1.5833  1.5833  1.3171  1.3171  1.2169
  1.2169  0.9391  0.9391  1.0276  1.0276  0.4212  0.6538  0.6538  0.7411  0.7411
  0.2433  0.2433  0.2644  0.2644  0.6151  0.6151  0.5822  0.5822  0.3611  0.3611
  0.4845  0.4845  0.4727  0.4102  0.4102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.48906043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29041449
  PAW double counting   =     13218.90872596   -12995.31528821
  entropy T*S    EENTRO =        -0.17863567
  eigenvalues    EBANDS =      -747.76117557
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78471887 eV

  energy without entropy =     -136.60608320  energy(sigma->0) =     -136.72517364


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0083: real time      0.0184
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.7072: real time      1.7122
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0664: real time      0.0665
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7893: real time      1.8043

 eigenvalue-minimisations  :  4144
 total energy-change (2. order) : 0.3535421E-04  ( 0.3542619E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3529549 magnetization 

 Broyden mixing:
  rms(total) = 0.60516E-03    rms(broyden)= 0.60481E-03
  rms(prec ) = 0.71454E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0455
  3.6485  3.6485  2.7021  2.7021  1.7874  1.7874  1.8211  1.3579  1.3579  1.2045
  1.2045  0.6394  0.9364  0.9364  1.0146  1.0146  0.6538  0.6538  0.7388  0.7388
  0.5078  0.5078  0.2433  0.2433  0.6221  0.6221  0.5738  0.5738  0.3611  0.3611
  0.4847  0.4847  0.4803  0.4130  0.4130  0.1960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.48841442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29043512
  PAW double counting   =     13218.85447953   -12995.26023529
  entropy T*S    EENTRO =        -0.17873015
  eigenvalues    EBANDS =      -747.76251887
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78468351 eV

  energy without entropy =     -136.60595336  energy(sigma->0) =     -136.72510680


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0161: real time      0.0165
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      1.6234: real time      1.6268
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0663: real time      0.0663
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7130: real time      1.7168

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.3220641E-04  ( 0.3225283E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3528608 magnetization 

 Broyden mixing:
  rms(total) = 0.77605E-03    rms(broyden)= 0.77575E-03
  rms(prec ) = 0.96177E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0820
  3.9505  3.0781  3.0781  2.4514  2.4514  2.5760  1.4738  1.4738  0.8335  1.3407
  1.1950  1.1950  1.1311  1.1311  0.9298  0.9298  0.7492  0.7492  0.6538  0.6538
  0.7401  0.7401  0.6542  0.6542  0.2433  0.2433  0.3611  0.3611  0.5844  0.5680
  0.4847  0.4847  0.4615  0.4615  0.3877  0.2888  0.2888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.48842794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29044511
  PAW double counting   =     13218.82851126   -12995.23378106
  entropy T*S    EENTRO =        -0.17876637
  eigenvalues    EBANDS =      -747.76293288
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78465131 eV

  energy without entropy =     -136.60588494  energy(sigma->0) =     -136.72506252


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0166
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      1.6368: real time      1.6386
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0667: real time      0.0667
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7180: real time      1.7290

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.2992873E-04  ( 0.3006923E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3526467 magnetization 

 Broyden mixing:
  rms(total) = 0.12718E-02    rms(broyden)= 0.12716E-02
  rms(prec ) = 0.16121E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0647
  3.4395  3.4395  2.7374  2.7374  2.1429  2.1429  1.6543  1.6543  1.0421  1.0421
  1.2221  1.2221  1.2576  1.0668  1.0668  0.9437  0.9437  0.7517  0.7517  0.6539
  0.6539  0.6699  0.6699  0.6496  0.6496  0.2433  0.2433  0.6071  0.3611  0.3611
  0.5400  0.4846  0.4846  0.4760  0.4760  0.3727  0.3027  0.3027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.48725524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29049661
  PAW double counting   =     13218.80602815   -12995.21071147
  entropy T*S    EENTRO =        -0.17884527
  eigenvalues    EBANDS =      -747.76463472
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78462138 eV

  energy without entropy =     -136.60577611  energy(sigma->0) =     -136.72500629


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0160
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.6295: real time      1.6330
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0667: real time      0.0667
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7114: real time      1.7236

 eigenvalue-minimisations  :  3936
 total energy-change (2. order) : 0.2798950E-04  ( 0.2796814E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3526649 magnetization 

 Broyden mixing:
  rms(total) = 0.12005E-02    rms(broyden)= 0.12004E-02
  rms(prec ) = 0.15265E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0547
  3.3832  3.3832  3.1776  2.2612  2.2612  2.3019  1.6743  1.6743  0.8514  1.4585
  1.2197  1.2197  0.8146  0.8146  0.9436  0.9436  1.0153  1.0153  0.7559  0.7559
  0.6540  0.6540  0.6670  0.6670  0.6467  0.6467  0.2433  0.2433  0.6194  0.3611
  0.3611  0.4847  0.4847  0.5243  0.4814  0.4814  0.3584  0.3146  0.3146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.48854436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29048485
  PAW double counting   =     13218.79333435   -12995.19824113
  entropy T*S    EENTRO =        -0.17883260
  eigenvalues    EBANDS =      -747.76309506
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78459339 eV

  energy without entropy =     -136.60576079  energy(sigma->0) =     -136.72498252


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      0.0163: real time      0.0173
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      1.5888: real time      1.5934
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0669: real time      0.0669
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6799: real time      1.6856

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.2661846E-04  ( 0.2669104E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3525407 magnetization 

 Broyden mixing:
  rms(total) = 0.14778E-02    rms(broyden)= 0.14778E-02
  rms(prec ) = 0.18795E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0872
  3.4324  3.4324  2.9552  2.1449  2.3529  2.3529  2.2881  2.2881  1.5340  1.5340
  0.9932  1.1976  1.1976  0.9426  0.9426  0.9030  0.9030  0.6938  0.6938  0.7535
  0.7535  0.6539  0.6539  0.6767  0.6767  0.6457  0.6457  0.2433  0.2433  0.5766
  0.4851  0.4851  0.5105  0.4923  0.4923  0.3611  0.3611  0.3435  0.3256  0.3256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.48760072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29048254
  PAW double counting   =     13218.83033640   -12995.23512238
  entropy T*S    EENTRO =        -0.17887455
  eigenvalues    EBANDS =      -747.76408864
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78456677 eV

  energy without entropy =     -136.60569222  energy(sigma->0) =     -136.72494192


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      0.0074: real time      0.0161
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.5899: real time      1.5916
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0664: real time      0.0664
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6710: real time      1.6815

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.2512355E-04  ( 0.2503917E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3526311 magnetization 

 Broyden mixing:
  rms(total) = 0.11878E-02    rms(broyden)= 0.11877E-02
  rms(prec ) = 0.14619E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1290
  4.0554  3.5393  3.5393  2.6204  2.6204  2.7057  2.1500  2.1500  0.9601  1.4839
  1.4839  1.1631  1.1631  0.9591  0.9591  0.8915  0.8915  0.9092  0.9092  0.7805
  0.7805  0.6890  0.6890  0.6540  0.6540  0.6416  0.6416  0.6257  0.2433  0.2433
  0.4847  0.4847  0.5097  0.4888  0.4888  0.3611  0.3611  0.3678  0.3246  0.3246
  0.2973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.49041598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29048810
  PAW double counting   =     13218.79266802   -12995.19733326
  entropy T*S    EENTRO =        -0.17882527
  eigenvalues    EBANDS =      -747.76142383
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78454165 eV

  energy without entropy =     -136.60571637  energy(sigma->0) =     -136.72493322


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




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0161
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.5916: real time      1.5951
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0672: real time      0.0672
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6737: real time      1.6860

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.2279770E-04  ( 0.2308604E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3525112 magnetization 

 Broyden mixing:
  rms(total) = 0.14460E-02    rms(broyden)= 0.14459E-02
  rms(prec ) = 0.17808E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0899
  3.3935  3.3226  3.3226  2.4074  2.5527  2.5527  2.1824  2.1824  1.0495  1.4469
  1.4469  0.7986  1.1600  1.1600  0.9639  0.9639  0.9192  0.9192  0.8933  0.8933
  0.7908  0.7908  0.6967  0.6967  0.6540  0.6540  0.6478  0.6478  0.6232  0.2433
  0.2433  0.4847  0.4847  0.5100  0.4871  0.4871  0.3611  0.3611  0.3991  0.3310
  0.3310  0.3187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.49057533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29044000
  PAW double counting   =     13218.76990781   -12995.17397808
  entropy T*S    EENTRO =        -0.17886476
  eigenvalues    EBANDS =      -747.76174905
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78451885 eV

  energy without entropy =     -136.60565409  energy(sigma->0) =     -136.72489726


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




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time      0.0074: real time      0.0175
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.5845: real time      1.5878
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0662: real time      0.0662
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6658: real time      1.6792

 eigenvalue-minimisations  :  3864
 total energy-change (2. order) : 0.2079511E-04  ( 0.2065349E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3525284 magnetization 

 Broyden mixing:
  rms(total) = 0.14438E-02    rms(broyden)= 0.14437E-02
  rms(prec ) = 0.17700E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0539
  3.7432  3.1105  3.1105  2.3853  2.3853  2.3823  2.3823  1.1265  1.1265  1.4590
  1.4590  0.8153  0.8153  1.1801  1.1801  0.9497  0.9497  0.8571  0.8571  0.8875
  0.8875  0.7946  0.7946  0.6945  0.6945  0.6540  0.6540  0.6545  0.6545  0.2433
  0.2433  0.6132  0.4847  0.4847  0.5120  0.4848  0.4848  0.3611  0.3611  0.4155
  0.3320  0.3320  0.3223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.49066304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29047662
  PAW double counting   =     13218.77607012   -12995.18042465
  entropy T*S    EENTRO =        -0.17886190
  eigenvalues    EBANDS =      -747.76139578
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78449805 eV

  energy without entropy =     -136.60563616  energy(sigma->0) =     -136.72487742


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




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0157
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.6252: real time      1.6292
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0657: real time      0.0672
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7060: real time      1.7197

 eigenvalue-minimisations  :  3864
 total energy-change (2. order) : 0.1896727E-04  ( 0.1892187E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3525183 magnetization 

 Broyden mixing:
  rms(total) = 0.14341E-02    rms(broyden)= 0.14340E-02
  rms(prec ) = 0.17338E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0624
  3.7404  3.2039  3.2039  2.3672  2.3672  2.3712  2.3712  1.5638  1.5638  1.4430
  1.4430  0.9338  0.9338  1.1763  1.1763  0.9532  0.9532  0.8736  0.8736  0.8783
  0.8783  0.7972  0.7972  0.6855  0.6855  0.6540  0.6540  0.6557  0.6557  0.6137
  0.2433  0.2433  0.4847  0.4847  0.5078  0.4873  0.4873  0.3611  0.3611  0.3951
  0.2456  0.3317  0.3317  0.3148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.49098881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29046788
  PAW double counting   =     13218.76684155   -12995.17116840
  entropy T*S    EENTRO =        -0.17885940
  eigenvalues    EBANDS =      -747.76107247
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78447909 eV

  energy without entropy =     -136.60561968  energy(sigma->0) =     -136.72485929


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




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time      0.0078: real time      0.0163
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      1.5925: real time      1.5942
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0656: real time      0.0656
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6741: real time      1.6843

 eigenvalue-minimisations  :  3864
 total energy-change (2. order) : 0.1727624E-04  ( 0.1724588E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3524978 magnetization 

 Broyden mixing:
  rms(total) = 0.15092E-02    rms(broyden)= 0.15091E-02
  rms(prec ) = 0.18201E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0979
  3.8497  3.4752  3.4752  2.2115  2.2115  2.2562  2.1309  2.1309  1.6828  1.6828
  1.1815  1.1815  0.6565  0.6565  1.0934  1.0934  1.1052  1.1052  0.1142  0.0194
  0.5418  0.5418  0.5896  0.5896  0.7397  0.7397  0.1704  0.3051  0.3051  0.6819
  0.6819  0.6670  0.6189  0.5517  0.5517  0.4149  0.4555  0.4555  0.5005  0.5005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.49094941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29046885
  PAW double counting   =     13218.76963639   -12995.17398112
  entropy T*S    EENTRO =        -0.17886663
  eigenvalues    EBANDS =      -747.76107045
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78446181 eV

  energy without entropy =     -136.60559518  energy(sigma->0) =     -136.72483960


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




--------------------------------------- Iteration      1(  51)  ---------------------------------------


    POTLOK:  cpu time      0.0074: real time      0.0168
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.5853: real time      1.5882
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0662: real time      0.0662
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6664: real time      1.6788

 eigenvalue-minimisations  :  3864
 total energy-change (2. order) : 0.1707666E-04  ( 0.1683225E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3525936 magnetization 

 Broyden mixing:
  rms(total) = 0.12157E-02    rms(broyden)= 0.12157E-02
  rms(prec ) = 0.13272E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1113
  3.7372  3.6834  3.6834  2.2707  2.2707  2.1684  1.9555  1.9555  1.1431  1.1431
  1.6627  1.6627  1.2196  1.2196  1.1752  1.1752  1.1073  1.1073  0.6213  0.6213
  0.0195  0.5236  0.5236  0.2139  0.2139  0.7360  0.7360  0.3101  0.3101  0.7037
  0.7037  0.5782  0.5782  0.3406  0.3406  0.6454  0.4857  0.4857  0.5712  0.4405
  0.5200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.49163994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29044847
  PAW double counting   =     13218.78255989   -12995.18664064
  entropy T*S    EENTRO =        -0.17880712
  eigenvalues    EBANDS =      -747.76066597
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78444473 eV

  energy without entropy =     -136.60563762  energy(sigma->0) =     -136.72484236


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




--------------------------------------- Iteration      1(  52)  ---------------------------------------


    POTLOK:  cpu time      0.0074: real time      0.0159
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.5804: real time      1.5822
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0649: real time      0.0666
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6604: real time      1.6723

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.1543383E-04  ( 0.1542606E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3525714 magnetization 

 Broyden mixing:
  rms(total) = 0.12927E-02    rms(broyden)= 0.12927E-02
  rms(prec ) = 0.14207E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1048
  3.1630  3.1630  3.5736  3.4854  3.4854  2.0668  2.0668  1.8885  1.6809  1.6809
  1.1052  1.1052  1.1324  1.1324  0.2197  0.2197  1.0889  1.0889  1.1405  1.1405
  0.0069  0.0603  0.5910  0.5910  0.7634  0.7634  0.5523  0.5523  0.1937  0.3574
  0.3574  0.7044  0.7044  0.2944  0.5764  0.5764  0.4674  0.4674  0.6485  0.5687
  0.5248  0.4504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.49165506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29044803
  PAW double counting   =     13218.78259220   -12995.18668244
  entropy T*S    EENTRO =        -0.17881689
  eigenvalues    EBANDS =      -747.76061571
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78442930 eV

  energy without entropy =     -136.60561241  energy(sigma->0) =     -136.72482367


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




--------------------------------------- Iteration      1(  53)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0164
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.5823: real time      1.5840
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0661: real time      0.0661
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6634: real time      1.6743

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.1416590E-04  ( 0.1409236E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3525427 magnetization 

 Broyden mixing:
  rms(total) = 0.13008E-02    rms(broyden)= 0.13008E-02
  rms(prec ) = 0.14215E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1104
  4.0733  2.8977  2.8977  3.2922  3.2922  2.3310  2.3310  1.7784  1.5092  1.5092
  1.6360  1.6360  1.1569  1.1569  1.1406  1.1406  0.0890  0.9594  0.9594  0.8558
  0.8558  0.0127  0.4615  0.4615  0.5495  0.5495  0.1705  0.1705  0.2780  0.2780
  0.5825  0.5825  0.6002  0.6002  0.7075  0.6379  0.6379  0.4376  0.4376  0.5905
  0.5449  0.5449  0.4139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.49141049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29046549
  PAW double counting   =     13218.78860164   -12995.19273344
  entropy T*S    EENTRO =        -0.17882535
  eigenvalues    EBANDS =      -747.76081354
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78441513 eV

  energy without entropy =     -136.60558978  energy(sigma->0) =     -136.72480668


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




--------------------------------------- Iteration      1(  54)  ---------------------------------------


    POTLOK:  cpu time      0.0076: real time      0.0165
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.5818: real time      1.5853
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0663: real time      0.0663
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6638: real time      1.6762

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.1365495E-04  ( 0.1387054E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3524311 magnetization 

 Broyden mixing:
  rms(total) = 0.16118E-02    rms(broyden)= 0.16117E-02
  rms(prec ) = 0.18406E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1170
  3.8722  3.5548  3.5548  2.8383  2.8383  2.4082  2.4082  1.6940  1.6940  1.7317
  1.7317  1.4062  1.1809  1.1809  1.1039  1.1039  1.0505  1.0505  0.0914  0.8035
  0.8035  0.7393  0.7393  0.6774  0.6774  0.5460  0.5460  0.0128  0.1668  0.1668
  0.3479  0.3479  0.1969  0.2123  0.6945  0.6945  0.6822  0.6003  0.5179  0.5179
  0.4937  0.4937  0.4869  0.4869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.48932929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29040200
  PAW double counting   =     13218.73974591   -12995.14423735
  entropy T*S    EENTRO =        -0.17888194
  eigenvalues    EBANDS =      -747.76240138
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78440148 eV

  energy without entropy =     -136.60551954  energy(sigma->0) =     -136.72477416


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




--------------------------------------- Iteration      1(  55)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0174
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      1.5778: real time      1.5805
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0663: real time      0.0663
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6595: real time      1.6722

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.1291586E-04  ( 0.1306156E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3524644 magnetization 

 Broyden mixing:
  rms(total) = 0.16692E-02    rms(broyden)= 0.16692E-02
  rms(prec ) = 0.18084E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0794
  3.1386  3.1386  2.7957  2.7957  2.5972  2.5131  2.5131  1.9982  1.9982  1.7880
  1.1683  1.1683  0.7957  0.7957  1.2253  1.0174  1.0174  0.0647  0.0385  0.1780
  0.1780  0.1431  0.3985  0.3985  0.7320  0.7320  0.7571  0.7571  0.5961  0.5961
  0.5803  0.5803  0.2605  0.6995  0.6995  0.3828  0.3828  0.3989  0.5794  0.5794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.48938838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29035858
  PAW double counting   =     13218.70495776   -12995.10971396
  entropy T*S    EENTRO =        -0.17885831
  eigenvalues    EBANDS =      -747.76204481
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78438856 eV

  energy without entropy =     -136.60553025  energy(sigma->0) =     -136.72476913


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




--------------------------------------- Iteration      1(  56)  ---------------------------------------


    POTLOK:  cpu time      0.0074: real time      0.0161
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.5803: real time      1.5820
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0668: real time      0.0668
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6619: real time      1.6723

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.1086790E-04  ( 0.1111532E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3523822 magnetization 

 Broyden mixing:
  rms(total) = 0.18419E-02    rms(broyden)= 0.18419E-02
  rms(prec ) = 0.19717E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0991
  3.2063  3.2063  3.0943  3.0943  2.5824  2.4259  2.4259  2.0243  2.0243  1.8141
  0.8922  0.8922  1.1491  1.1491  1.1783  1.1783  1.1511  0.1008  0.0290  0.1684
  0.1684  0.3285  0.3285  0.8921  0.7759  0.7759  0.6824  0.6824  0.7321  0.7321
  0.2045  0.6015  0.6015  0.5147  0.5147  0.2919  0.4667  0.4667  0.4019  0.5266
  0.5865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.48889187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29031749
  PAW double counting   =     13218.65491642   -12995.05957857
  entropy T*S    EENTRO =        -0.17886831
  eigenvalues    EBANDS =      -747.76257343
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78437769 eV

  energy without entropy =     -136.60550938  energy(sigma->0) =     -136.72475492


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




--------------------------------------- Iteration      1(  57)  ---------------------------------------


    POTLOK:  cpu time      0.0085: real time      0.0180
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      1.6203: real time      1.6271
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0664: real time      0.0664
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7028: real time      1.7191

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.1055278E-04  ( 0.1028541E-04)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3523694 magnetization 

 Broyden mixing:
  rms(total) = 0.18008E-02    rms(broyden)= 0.18008E-02
  rms(prec ) = 0.19356E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0989
  2.9971  2.9971  2.9841  2.9841  2.5796  2.3310  2.3310  2.0279  2.0279  1.7292
  1.7292  1.0872  1.0872  1.3376  1.2027  1.2027  0.8367  0.8367  0.1029  0.8082
  0.8082  0.0237  0.3911  0.3911  0.1576  0.1576  0.8793  0.8793  0.6306  0.6306
  0.6973  0.6973  0.7365  0.5556  0.5556  0.2357  0.2357  0.3964  0.3964  0.5176
  0.5176  0.4437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.48822517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29032910
  PAW double counting   =     13218.63288843   -12995.03794557
  entropy T*S    EENTRO =        -0.17888069
  eigenvalues    EBANDS =      -747.76283380
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78436714 eV

  energy without entropy =     -136.60548645  energy(sigma->0) =     -136.72474024


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




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time      1.7349: real time      1.7465
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0673: real time      0.0673
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8311: real time      1.8431

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.1060742E-04  ( 0.9895277E-05)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3523029 magnetization 

 Broyden mixing:
  rms(total) = 0.15973E-02    rms(broyden)= 0.15973E-02
  rms(prec ) = 0.17558E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1382
  4.2684  4.2684  2.9983  2.9983  2.5931  2.4272  2.4272  1.9613  1.9613  1.4577
  1.4577  1.2186  1.2186  1.2407  0.9441  0.9441  0.9764  0.9764  0.7830  0.7830
  0.0808  1.0012  0.0716  0.0716  0.0850  0.3715  0.3715  0.8035  0.8035  0.6944
  0.6944  0.6194  0.6194  0.7073  0.7073  0.2243  0.3934  0.3934  0.5018  0.5018
  0.4385  0.4385  0.4429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.48649403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29037647
  PAW double counting   =     13218.66161449   -12995.06722840
  entropy T*S    EENTRO =        -0.17889856
  eigenvalues    EBANDS =      -747.76402707
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78435653 eV

  energy without entropy =     -136.60545797  energy(sigma->0) =     -136.72472368


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




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time      0.0167: real time      0.0174
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.6126: real time      1.6184
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.6352: real time      1.6417

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.9192083E-05  ( 0.8803209E-05)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.3523029 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       615.34245900
  Ewald energy   TEWEN  =    -10750.89032160
  -Hartree energ DENC   =     -1499.48584933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.29039929
  PAW double counting   =     13218.69000982   -12995.09583850
  entropy T*S    EENTRO =        -0.17890254
  eigenvalues    EBANDS =      -747.76446665
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.78434734 eV

  energy without entropy =     -136.60544480  energy(sigma->0) =     -136.72471316


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




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -77.1684       2 -77.1684       3 -77.1684       4 -77.1684       5 -77.1426
       6 -77.1426       7 -77.1426       8 -77.1426       9 -84.5890      10 -84.5890
      11 -84.5890      12 -84.5890      13 -84.5071      14 -84.5071      15 -84.5071
      16 -84.5071      17 -84.3175      18 -84.3175      19 -84.3175      20 -84.3175
 
 
 
 E-fermi :   7.2496     XC(G=0): -10.2374     alpha+bet :-13.9314

 Fermi energy:         7.2495651534

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.6838      2.00000
      2     -27.6793      2.00000
      3     -27.6508      2.00000
      4     -27.6491      2.00000
      5     -27.6218      2.00000
      6     -27.6194      2.00000
      7     -27.6073      2.00000
      8     -27.6060      2.00000
      9     -11.0958      2.00000
     10     -11.0957      2.00000
     11     -11.0012      2.00000
     12     -10.9048      2.00000
     13     -10.8515      2.00000
     14     -10.7604      2.00000
     15     -10.7098      2.00000
     16     -10.6504      2.00000
     17     -10.6395      2.00000
     18     -10.5123      2.00000
     19     -10.4339      2.00000
     20     -10.4319      2.00000
     21     -10.4238      2.00000
     22     -10.4086      2.00000
     23     -10.4022      2.00000
     24     -10.3686      2.00000
     25     -10.3574      2.00000
     26     -10.3386      2.00000
     27     -10.3332      2.00000
     28     -10.3278      2.00000
     29     -10.3237      2.00000
     30     -10.3130      2.00000
     31     -10.3045      2.00000
     32     -10.2945      2.00000
     33      -6.4192      2.00000
     34      -5.9372      2.00000
     35      -5.7595      2.00000
     36      -5.3860      2.00000
     37      -5.3000      2.00000
     38      -5.2004      2.00000
     39      -5.0813      2.00000
     40      -5.0565      2.00000
     41      -4.9664      2.00000
     42      -4.8693      2.00000
     43      -4.8107      2.00000
     44      -4.7007      2.00000
     45       1.7661      2.00000
     46       1.8891      2.00000
     47       2.1955      2.00000
     48       2.4509      2.00000
     49       2.6407      2.00000
     50       2.9117      2.00000
     51       3.0579      2.00000
     52       3.0832      2.00000
     53       3.1002      2.00000
     54       3.1240      2.00000
     55       3.2998      2.00000
     56       3.3187      2.00000
     57       3.4424      2.00000
     58       3.5772      2.00000
     59       3.6158      2.00000
     60       3.6975      2.00000
     61       3.7439      2.00000
     62       3.7726      2.00000
     63       3.7917      2.00000
     64       4.0065      2.00000
     65       4.0737      2.00000
     66       4.2082      2.00000
     67       4.2694      2.00000
     68       4.3128      2.00000
     69       4.3423      2.00000
     70       4.3911      2.00000
     71       4.4061      2.00000
     72       4.6711      2.00000
     73       4.7414      2.00000
     74       4.7684      2.00000
     75       4.8417      2.00000
     76       5.0613      2.00000
     77       5.1097      2.00000
     78       5.1418      2.00000
     79       5.6013      2.00000
     80       5.6167      2.00000
     81       6.5065      2.00000
     82       6.9579      2.05892
     83       7.1169      1.89270
     84       7.2177      1.26576
     85       7.2650      0.87003
     86       7.2882      0.67961
     87       7.3417      0.30425
     88       7.3428      0.29782
     89       7.3492      0.26159
     90       7.3677      0.16840
     91       7.3869      0.08984
     92       7.3923      0.07085
     93       7.4061      0.02914
     94       7.4094      0.02035
     95       7.4146      0.00747
     96       7.4240     -0.01249
     97       7.4305     -0.02445
     98       7.4320     -0.02690
     99       7.4353     -0.03210
    100       7.4402     -0.03917
    101       7.4403     -0.03930
    102       7.4463     -0.04673
    103       7.4653     -0.06296
    104       7.4940     -0.07091

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.6796      2.00000
      2     -27.6755      2.00000
      3     -27.6470      2.00000
      4     -27.6458      2.00000
      5     -27.6178      2.00000
      6     -27.6157      2.00000
      7     -27.6045      2.00000
      8     -27.6031      2.00000
      9     -11.0555      2.00000
     10     -11.0527      2.00000
     11     -10.9602      2.00000
     12     -10.8794      2.00000
     13     -10.8264      2.00000
     14     -10.7587      2.00000
     15     -10.7181      2.00000
     16     -10.6540      2.00000
     17     -10.6430      2.00000
     18     -10.5289      2.00000
     19     -10.5068      2.00000
     20     -10.5004      2.00000
     21     -10.4701      2.00000
     22     -10.4280      2.00000
     23     -10.4256      2.00000
     24     -10.4080      2.00000
     25     -10.4060      2.00000
     26     -10.3964      2.00000
     27     -10.3790      2.00000
     28     -10.3731      2.00000
     29     -10.3581      2.00000
     30     -10.3507      2.00000
     31     -10.3385      2.00000
     32     -10.3126      2.00000
     33      -6.2377      2.00000
     34      -5.7927      2.00000
     35      -5.6839      2.00000
     36      -5.3118      2.00000
     37      -5.2386      2.00000
     38      -5.1545      2.00000
     39      -5.1447      2.00000
     40      -5.1191      2.00000
     41      -5.0570      2.00000
     42      -4.9470      2.00000
     43      -4.8676      2.00000
     44      -4.7868      2.00000
     45       1.9686      2.00000
     46       2.0779      2.00000
     47       2.2625      2.00000
     48       2.5294      2.00000
     49       2.5391      2.00000
     50       2.8273      2.00000
     51       2.9729      2.00000
     52       3.0635      2.00000
     53       3.0935      2.00000
     54       3.1853      2.00000
     55       3.2325      2.00000
     56       3.2616      2.00000
     57       3.3000      2.00000
     58       3.5713      2.00000
     59       3.7165      2.00000
     60       3.7270      2.00000
     61       3.7779      2.00000
     62       3.8031      2.00000
     63       3.8793      2.00000
     64       3.9089      2.00000
     65       3.9938      2.00000
     66       4.0111      2.00000
     67       4.0462      2.00000
     68       4.1809      2.00000
     69       4.2959      2.00000
     70       4.3776      2.00000
     71       4.5562      2.00000
     72       4.6881      2.00000
     73       4.6993      2.00000
     74       4.7239      2.00000
     75       4.8380      2.00000
     76       4.9597      2.00000
     77       5.0675      2.00000
     78       5.1391      2.00000
     79       5.5071      2.00000
     80       5.5443      2.00000
     81       6.7158      2.00106
     82       7.0641      2.03168
     83       7.1427      1.77692
     84       7.2544      0.95878
     85       7.2835      0.71770
     86       7.2985      0.59924
     87       7.3257      0.40459
     88       7.3304      0.37375
     89       7.3552      0.22987
     90       7.3690      0.16262
     91       7.3755      0.13410
     92       7.3767      0.12941
     93       7.3779      0.12444
     94       7.4043      0.03413
     95       7.4106      0.01723
     96       7.4126      0.01232
     97       7.4195     -0.00333
     98       7.4342     -0.03040
     99       7.4354     -0.03230
    100       7.4373     -0.03504
    101       7.4411     -0.04031
    102       7.4512     -0.05187
    103       7.4626     -0.06129
    104       7.5003     -0.07066

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.6692      2.00000
      2     -27.6663      2.00000
      3     -27.6385      2.00000
      4     -27.6373      2.00000
      5     -27.6077      2.00000
      6     -27.6065      2.00000
      7     -27.5977      2.00000
      8     -27.5965      2.00000
      9     -10.9505      2.00000
     10     -10.9400      2.00000
     11     -10.8865      2.00000
     12     -10.8557      2.00000
     13     -10.8469      2.00000
     14     -10.8193      2.00000
     15     -10.8043      2.00000
     16     -10.6869      2.00000
     17     -10.6744      2.00000
     18     -10.6740      2.00000
     19     -10.6545      2.00000
     20     -10.6319      2.00000
     21     -10.5488      2.00000
     22     -10.5465      2.00000
     23     -10.5411      2.00000
     24     -10.4837      2.00000
     25     -10.4792      2.00000
     26     -10.4679      2.00000
     27     -10.4019      2.00000
     28     -10.3998      2.00000
     29     -10.3965      2.00000
     30     -10.3442      2.00000
     31     -10.3369      2.00000
     32     -10.3018      2.00000
     33      -5.8112      2.00000
     34      -5.6046      2.00000
     35      -5.4810      2.00000
     36      -5.3968      2.00000
     37      -5.2552      2.00000
     38      -5.2266      2.00000
     39      -5.1917      2.00000
     40      -5.1433      2.00000
     41      -5.0242      2.00000
     42      -4.9985      2.00000
     43      -4.9963      2.00000
     44      -4.9661      2.00000
     45       2.3046      2.00000
     46       2.3988      2.00000
     47       2.4680      2.00000
     48       2.5486      2.00000
     49       2.6037      2.00000
     50       2.7222      2.00000
     51       2.7515      2.00000
     52       2.7857      2.00000
     53       2.8995      2.00000
     54       3.0276      2.00000
     55       3.1570      2.00000
     56       3.2918      2.00000
     57       3.3394      2.00000
     58       3.3884      2.00000
     59       3.6472      2.00000
     60       3.6780      2.00000
     61       3.7677      2.00000
     62       3.7743      2.00000
     63       3.9082      2.00000
     64       3.9284      2.00000
     65       3.9631      2.00000
     66       3.9995      2.00000
     67       4.0577      2.00000
     68       4.0839      2.00000
     69       4.3332      2.00000
     70       4.3636      2.00000
     71       4.3964      2.00000
     72       4.6008      2.00000
     73       4.7547      2.00000
     74       4.7614      2.00000
     75       4.7649      2.00000
     76       4.8612      2.00000
     77       4.8954      2.00000
     78       5.1426      2.00000
     79       5.1629      2.00000
     80       5.3559      2.00000
     81       7.0757      2.01150
     82       7.1986      1.41611
     83       7.2290      1.17304
     84       7.2955      0.62234
     85       7.3042      0.55605
     86       7.3108      0.50787
     87       7.3123      0.49666
     88       7.3215      0.43242
     89       7.3405      0.31160
     90       7.3479      0.26891
     91       7.3563      0.22410
     92       7.3681      0.16668
     93       7.3715      0.15132
     94       7.3746      0.13821
     95       7.3894      0.08087
     96       7.4004      0.04524
     97       7.4079      0.02434
     98       7.4371     -0.03475
     99       7.4381     -0.03624
    100       7.4511     -0.05178
    101       7.4588     -0.05859
    102       7.4669     -0.06386
    103       7.4787     -0.06877
    104       7.4928     -0.07089

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.6586      2.00000
      2     -27.6571      2.00000
      3     -27.6296      2.00000
      4     -27.6289      2.00000
      5     -27.5965      2.00000
      6     -27.5963      2.00000
      7     -27.5915      2.00000
      8     -27.5906      2.00000
      9     -11.0859      2.00000
     10     -11.0674      2.00000
     11     -10.9107      2.00000
     12     -10.8894      2.00000
     13     -10.8280      2.00000
     14     -10.8227      2.00000
     15     -10.8218      2.00000
     16     -10.7956      2.00000
     17     -10.7647      2.00000
     18     -10.7402      2.00000
     19     -10.7077      2.00000
     20     -10.6670      2.00000
     21     -10.6080      2.00000
     22     -10.5847      2.00000
     23     -10.5377      2.00000
     24     -10.5210      2.00000
     25     -10.4423      2.00000
     26     -10.4418      2.00000
     27     -10.4362      2.00000
     28     -10.4275      2.00000
     29     -10.3880      2.00000
     30     -10.3559      2.00000
     31     -10.3155      2.00000
     32     -10.2950      2.00000
     33      -5.7337      2.00000
     34      -5.6675      2.00000
     35      -5.4397      2.00000
     36      -5.3624      2.00000
     37      -5.3093      2.00000
     38      -5.2929      2.00000
     39      -5.2596      2.00000
     40      -5.1181      2.00000
     41      -4.9838      2.00000
     42      -4.9547      2.00000
     43      -4.9487      2.00000
     44      -4.8949      2.00000
     45       2.2493      2.00000
     46       2.2686      2.00000
     47       2.3393      2.00000
     48       2.4213      2.00000
     49       2.5034      2.00000
     50       2.6774      2.00000
     51       2.6940      2.00000
     52       2.9105      2.00000
     53       2.9682      2.00000
     54       2.9837      2.00000
     55       3.1300      2.00000
     56       3.2091      2.00000
     57       3.3191      2.00000
     58       3.5337      2.00000
     59       3.5575      2.00000
     60       3.6395      2.00000
     61       3.7235      2.00000
     62       3.8941      2.00000
     63       3.9136      2.00000
     64       4.0167      2.00000
     65       4.0359      2.00000
     66       4.0505      2.00000
     67       4.1049      2.00000
     68       4.1287      2.00000
     69       4.2202      2.00000
     70       4.3981      2.00000
     71       4.5209      2.00000
     72       4.5651      2.00000
     73       4.5747      2.00000
     74       4.6856      2.00000
     75       4.7334      2.00000
     76       4.8239      2.00000
     77       4.8402      2.00000
     78       4.9459      2.00000
     79       5.0344      2.00000
     80       5.1481      2.00000
     81       7.2375      1.10207
     82       7.2589      0.92107
     83       7.2698      0.82974
     84       7.2743      0.79205
     85       7.2827      0.72389
     86       7.3181      0.45616
     87       7.3193      0.44804
     88       7.3233      0.42053
     89       7.3404      0.31231
     90       7.3512      0.25073
     91       7.3541      0.23557
     92       7.3608      0.20133
     93       7.3622      0.19442
     94       7.3663      0.17510
     95       7.4191     -0.00249
     96       7.4250     -0.01449
     97       7.4259     -0.01627
     98       7.4264     -0.01716
     99       7.4521     -0.05283
    100       7.4688     -0.06489
    101       7.4771     -0.06828
    102       7.4783     -0.06865
    103       7.4991     -0.07076
    104       7.5043     -0.07023

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.6537      2.00000
      2     -27.6537      2.00000
      3     -27.6256      2.00000
      4     -27.6256      2.00000
      5     -27.5904      2.00000
      6     -27.5904      2.00000
      7     -27.5899      2.00000
      8     -27.5899      2.00000
      9     -11.1616      2.00000
     10     -11.1616      2.00000
     11     -10.9653      2.00000
     12     -10.9652      2.00000
     13     -10.8885      2.00000
     14     -10.8885      2.00000
     15     -10.7926      2.00000
     16     -10.7926      2.00000
     17     -10.7561      2.00000
     18     -10.7561      2.00000
     19     -10.6156      2.00000
     20     -10.6156      2.00000
     21     -10.6118      2.00000
     22     -10.6118      2.00000
     23     -10.4990      2.00000
     24     -10.4990      2.00000
     25     -10.4903      2.00000
     26     -10.4903      2.00000
     27     -10.3990      2.00000
     28     -10.3990      2.00000
     29     -10.3898      2.00000
     30     -10.3898      2.00000
     31     -10.2991      2.00000
     32     -10.2991      2.00000
     33      -5.8002      2.00000
     34      -5.8002      2.00000
     35      -5.4433      2.00000
     36      -5.4433      2.00000
     37      -5.3378      2.00000
     38      -5.3378      2.00000
     39      -5.0503      2.00000
     40      -5.0503      2.00000
     41      -4.9556      2.00000
     42      -4.9556      2.00000
     43      -4.8820      2.00000
     44      -4.8820      2.00000
     45       2.1309      2.00000
     46       2.1309      2.00000
     47       2.3765      2.00000
     48       2.3765      2.00000
     49       2.4236      2.00000
     50       2.4236      2.00000
     51       2.7395      2.00000
     52       2.7395      2.00000
     53       2.9983      2.00000
     54       2.9983      2.00000
     55       3.3159      2.00000
     56       3.3159      2.00000
     57       3.5122      2.00000
     58       3.5122      2.00000
     59       3.6533      2.00000
     60       3.6533      2.00000
     61       3.8373      2.00000
     62       3.8373      2.00000
     63       3.8709      2.00000
     64       3.8709      2.00000
     65       4.0437      2.00000
     66       4.0437      2.00000
     67       4.2390      2.00000
     68       4.2390      2.00000
     69       4.2496      2.00000
     70       4.2496      2.00000
     71       4.4053      2.00000
     72       4.4053      2.00000
     73       4.7059      2.00000
     74       4.7059      2.00000
     75       4.7546      2.00000
     76       4.7546      2.00000
     77       4.8984      2.00000
     78       4.8984      2.00000
     79       5.0360      2.00000
     80       5.0360      2.00000
     81       7.2443      1.04458
     82       7.2443      1.04456
     83       7.2477      1.01579
     84       7.2477      1.01576
     85       7.3115      0.50273
     86       7.3115      0.50273
     87       7.3445      0.28827
     88       7.3445      0.28825
     89       7.3472      0.27290
     90       7.3472      0.27289
     91       7.3598      0.20630
     92       7.3598      0.20628
     93       7.3676      0.16891
     94       7.3676      0.16889
     95       7.4118      0.01436
     96       7.4118      0.01435
     97       7.4534     -0.05403
     98       7.4534     -0.05403
     99       7.4774     -0.06838
    100       7.4774     -0.06838
    101       7.4794     -0.06898
    102       7.4794     -0.06898
    103       7.5075     -0.06973
    104       7.5081     -0.06961

 k-point     6 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.6790      2.00000
      2     -27.6746      2.00000
      3     -27.6555      2.00000
      4     -27.6532      2.00000
      5     -27.6209      2.00000
      6     -27.6180      2.00000
      7     -27.6090      2.00000
      8     -27.6073      2.00000
      9     -11.0834      2.00000
     10     -11.0253      2.00000
     11     -11.0048      2.00000
     12     -10.8880      2.00000
     13     -10.8196      2.00000
     14     -10.7777      2.00000
     15     -10.7173      2.00000
     16     -10.6660      2.00000
     17     -10.6304      2.00000
     18     -10.5077      2.00000
     19     -10.4839      2.00000
     20     -10.4711      2.00000
     21     -10.4188      2.00000
     22     -10.4039      2.00000
     23     -10.3905      2.00000
     24     -10.3736      2.00000
     25     -10.3647      2.00000
     26     -10.3482      2.00000
     27     -10.3479      2.00000
     28     -10.3447      2.00000
     29     -10.3282      2.00000
     30     -10.3260      2.00000
     31     -10.3086      2.00000
     32     -10.2952      2.00000
     33      -6.2420      2.00000
     34      -5.8211      2.00000
     35      -5.6780      2.00000
     36      -5.4383      2.00000
     37      -5.3438      2.00000
     38      -5.2272      2.00000
     39      -5.1687      2.00000
     40      -5.1234      2.00000
     41      -5.0182      2.00000
     42      -4.8953      2.00000
     43      -4.7786      2.00000
     44      -4.7720      2.00000
     45       1.9181      2.00000
     46       2.0409      2.00000
     47       2.2007      2.00000
     48       2.5674      2.00000
     49       2.7418      2.00000
     50       2.8960      2.00000
     51       2.9948      2.00000
     52       3.0938      2.00000
     53       3.1345      2.00000
     54       3.1696      2.00000
     55       3.2099      2.00000
     56       3.2497      2.00000
     57       3.3726      2.00000
     58       3.4288      2.00000
     59       3.4728      2.00000
     60       3.5454      2.00000
     61       3.7465      2.00000
     62       3.7598      2.00000
     63       3.8268      2.00000
     64       3.9053      2.00000
     65       3.9516      2.00000
     66       3.9546      2.00000
     67       4.1995      2.00000
     68       4.2907      2.00000
     69       4.4111      2.00000
     70       4.5138      2.00000
     71       4.5670      2.00000
     72       4.5975      2.00000
     73       4.8180      2.00000
     74       4.8965      2.00000
     75       5.0200      2.00000
     76       5.1133      2.00000
     77       5.1479      2.00000
     78       5.3686      2.00000
     79       5.3748      2.00000
     80       5.4538      2.00000
     81       6.7366      2.00172
     82       7.0657      2.02925
     83       7.0908      1.97693
     84       7.2298      1.16677
     85       7.2757      0.78084
     86       7.2874      0.68625
     87       7.3225      0.42595
     88       7.3365      0.33587
     89       7.3445      0.28839
     90       7.3631      0.19008
     91       7.3870      0.08932
     92       7.3910      0.07517
     93       7.3971      0.05527
     94       7.3975      0.05414
     95       7.4187     -0.00159
     96       7.4208     -0.00618
     97       7.4257     -0.01584
     98       7.4341     -0.03022
     99       7.4344     -0.03075
    100       7.4442     -0.04420
    101       7.4516     -0.05225
    102       7.4541     -0.05463
    103       7.4716     -0.06623
    104       7.5093     -0.06940

 k-point     7 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.6749      2.00000
      2     -27.6709      2.00000
      3     -27.6518      2.00000
      4     -27.6497      2.00000
      5     -27.6168      2.00000
      6     -27.6144      2.00000
      7     -27.6060      2.00000
      8     -27.6045      2.00000
      9     -11.0429      2.00000
     10     -10.9903      2.00000
     11     -10.9656      2.00000
     12     -10.8609      2.00000
     13     -10.8138      2.00000
     14     -10.7726      2.00000
     15     -10.7223      2.00000
     16     -10.6622      2.00000
     17     -10.6290      2.00000
     18     -10.5456      2.00000
     19     -10.5068      2.00000
     20     -10.4895      2.00000
     21     -10.4647      2.00000
     22     -10.4507      2.00000
     23     -10.4428      2.00000
     24     -10.4308      2.00000
     25     -10.4032      2.00000
     26     -10.4028      2.00000
     27     -10.3915      2.00000
     28     -10.3752      2.00000
     29     -10.3629      2.00000
     30     -10.3573      2.00000
     31     -10.3408      2.00000
     32     -10.3379      2.00000
     33      -6.0874      2.00000
     34      -5.7032      2.00000
     35      -5.6146      2.00000
     36      -5.3571      2.00000
     37      -5.2826      2.00000
     38      -5.2600      2.00000
     39      -5.1529      2.00000
     40      -5.1408      2.00000
     41      -5.0544      2.00000
     42      -4.9673      2.00000
     43      -4.8619      2.00000
     44      -4.8601      2.00000
     45       2.0574      2.00000
     46       2.1462      2.00000
     47       2.2138      2.00000
     48       2.6619      2.00000
     49       2.6664      2.00000
     50       2.8090      2.00000
     51       2.8360      2.00000
     52       2.9937      2.00000
     53       3.0566      2.00000
     54       3.1106      2.00000
     55       3.2428      2.00000
     56       3.2430      2.00000
     57       3.4331      2.00000
     58       3.4698      2.00000
     59       3.5076      2.00000
     60       3.5098      2.00000
     61       3.6807      2.00000
     62       3.6909      2.00000
     63       3.8684      2.00000
     64       3.9009      2.00000
     65       3.9751      2.00000
     66       4.0089      2.00000
     67       4.2141      2.00000
     68       4.2841      2.00000
     69       4.3156      2.00000
     70       4.4954      2.00000
     71       4.6446      2.00000
     72       4.6921      2.00000
     73       4.7762      2.00000
     74       4.7927      2.00000
     75       4.8354      2.00000
     76       5.0006      2.00000
     77       5.0056      2.00000
     78       5.3221      2.00000
     79       5.3915      2.00000
     80       5.4925      2.00000
     81       6.8790      2.02498
     82       7.1142      1.90316
     83       7.1423      1.77898
     84       7.2648      0.87111
     85       7.2954      0.62338
     86       7.3022      0.57105
     87       7.3059      0.54355
     88       7.3304      0.37379
     89       7.3485      0.26541
     90       7.3578      0.21643
     91       7.3718      0.15013
     92       7.3739      0.14098
     93       7.3975      0.05413
     94       7.3981      0.05232
     95       7.4033      0.03682
     96       7.4169      0.00236
     97       7.4211     -0.00679
     98       7.4334     -0.02916
     99       7.4344     -0.03070
    100       7.4460     -0.04632
    101       7.4498     -0.05047
    102       7.4576     -0.05764
    103       7.4729     -0.06675
    104       7.4894     -0.07071

 k-point     8 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.6647      2.00000
      2     -27.6618      2.00000
      3     -27.6428      2.00000
      4     -27.6414      2.00000
      5     -27.6068      2.00000
      6     -27.6054      2.00000
      7     -27.5989      2.00000
      8     -27.5975      2.00000
      9     -10.9445      2.00000
     10     -10.9018      2.00000
     11     -10.8958      2.00000
     12     -10.8665      2.00000
     13     -10.8240      2.00000
     14     -10.8200      2.00000
     15     -10.8034      2.00000
     16     -10.7191      2.00000
     17     -10.6894      2.00000
     18     -10.6454      2.00000
     19     -10.6153      2.00000
     20     -10.6093      2.00000
     21     -10.5751      2.00000
     22     -10.5481      2.00000
     23     -10.5281      2.00000
     24     -10.4938      2.00000
     25     -10.4754      2.00000
     26     -10.4607      2.00000
     27     -10.4388      2.00000
     28     -10.4079      2.00000
     29     -10.4073      2.00000
     30     -10.3490      2.00000
     31     -10.3412      2.00000
     32     -10.3283      2.00000
     33      -5.7432      2.00000
     34      -5.5775      2.00000
     35      -5.4524      2.00000
     36      -5.4094      2.00000
     37      -5.2406      2.00000
     38      -5.2214      2.00000
     39      -5.1804      2.00000
     40      -5.1476      2.00000
     41      -5.0706      2.00000
     42      -5.0445      2.00000
     43      -5.0070      2.00000
     44      -4.9735      2.00000
     45       2.1893      2.00000
     46       2.3259      2.00000
     47       2.3685      2.00000
     48       2.5012      2.00000
     49       2.5510      2.00000
     50       2.6893      2.00000
     51       2.7261      2.00000
     52       2.8263      2.00000
     53       3.0649      2.00000
     54       3.1351      2.00000
     55       3.1652      2.00000
     56       3.2282      2.00000
     57       3.2436      2.00000
     58       3.4367      2.00000
     59       3.4447      2.00000
     60       3.6505      2.00000
     61       3.7144      2.00000
     62       3.7602      2.00000
     63       3.8125      2.00000
     64       3.8870      2.00000
     65       3.9783      2.00000
     66       3.9885      2.00000
     67       4.2629      2.00000
     68       4.2727      2.00000
     69       4.3134      2.00000
     70       4.3808      2.00000
     71       4.4666      2.00000
     72       4.6692      2.00000
     73       4.7169      2.00000
     74       4.7462      2.00000
     75       4.8050      2.00000
     76       4.9211      2.00000
     77       5.0339      2.00000
     78       5.0975      2.00000
     79       5.2346      2.00000
     80       5.4370      2.00000
     81       7.1255      1.85775
     82       7.1560      1.70384
     83       7.2569      0.93825
     84       7.2605      0.90793
     85       7.3110      0.50648
     86       7.3119      0.49975
     87       7.3192      0.44877
     88       7.3340      0.35119
     89       7.3525      0.24410
     90       7.3536      0.23797
     91       7.3561      0.22489
     92       7.3701      0.15753
     93       7.3781      0.12334
     94       7.3935      0.06683
     95       7.3977      0.05352
     96       7.3981      0.05215
     97       7.4096      0.01989
     98       7.4308     -0.02483
     99       7.4422     -0.04178
    100       7.4454     -0.04572
    101       7.4648     -0.06264
    102       7.4699     -0.06545
    103       7.4734     -0.06695
    104       7.4778     -0.06852

 k-point     9 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.6544      2.00000
      2     -27.6529      2.00000
      3     -27.6339      2.00000
      4     -27.6331      2.00000
      5     -27.5962      2.00000
      6     -27.5957      2.00000
      7     -27.5921      2.00000
      8     -27.5912      2.00000
      9     -11.0649      2.00000
     10     -11.0401      2.00000
     11     -10.9506      2.00000
     12     -10.9440      2.00000
     13     -10.8435      2.00000
     14     -10.8286      2.00000
     15     -10.8084      2.00000
     16     -10.7788      2.00000
     17     -10.7423      2.00000
     18     -10.7093      2.00000
     19     -10.6990      2.00000
     20     -10.6780      2.00000
     21     -10.6163      2.00000
     22     -10.5706      2.00000
     23     -10.5119      2.00000
     24     -10.4950      2.00000
     25     -10.4689      2.00000
     26     -10.4376      2.00000
     27     -10.4298      2.00000
     28     -10.4230      2.00000
     29     -10.4140      2.00000
     30     -10.3510      2.00000
     31     -10.3339      2.00000
     32     -10.3219      2.00000
     33      -5.6822      2.00000
     34      -5.6111      2.00000
     35      -5.5463      2.00000
     36      -5.3710      2.00000
     37      -5.3226      2.00000
     38      -5.2695      2.00000
     39      -5.2032      2.00000
     40      -5.1624      2.00000
     41      -5.0295      2.00000
     42      -4.9482      2.00000
     43      -4.8966      2.00000
     44      -4.8928      2.00000
     45       2.1310      2.00000
     46       2.2374      2.00000
     47       2.3170      2.00000
     48       2.4833      2.00000
     49       2.5265      2.00000
     50       2.6396      2.00000
     51       2.7032      2.00000
     52       2.8384      2.00000
     53       2.9089      2.00000
     54       2.9105      2.00000
     55       3.0731      2.00000
     56       3.2141      2.00000
     57       3.2959      2.00000
     58       3.4481      2.00000
     59       3.5120      2.00000
     60       3.6028      2.00000
     61       3.6542      2.00000
     62       3.7830      2.00000
     63       3.8886      2.00000
     64       3.9614      2.00000
     65       4.0536      2.00000
     66       4.0955      2.00000
     67       4.1097      2.00000
     68       4.2509      2.00000
     69       4.2987      2.00000
     70       4.3641      2.00000
     71       4.4854      2.00000
     72       4.6583      2.00000
     73       4.6584      2.00000
     74       4.7459      2.00000
     75       4.7964      2.00000
     76       4.8691      2.00000
     77       4.9283      2.00000
     78       4.9992      2.00000
     79       5.2280      2.00000
     80       5.2311      2.00000
     81       7.2067      1.35377
     82       7.2152      1.28613
     83       7.2512      0.98600
     84       7.2782      0.76026
     85       7.2890      0.67372
     86       7.3211      0.43530
     87       7.3279      0.38996
     88       7.3412      0.30738
     89       7.3544      0.23369
     90       7.3547      0.23228
     91       7.3629      0.19084
     92       7.3759      0.13275
     93       7.3783      0.12263
     94       7.3843      0.09935
     95       7.4149      0.00696
     96       7.4236     -0.01176
     97       7.4250     -0.01440
     98       7.4386     -0.03694
     99       7.4510     -0.05167
    100       7.4559     -0.05622
    101       7.4676     -0.06428
    102       7.4757     -0.06784
    103       7.4815     -0.06948
    104       7.4834     -0.06989

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.6497      2.00000
      2     -27.6497      2.00000
      3     -27.6298      2.00000
      4     -27.6298      2.00000
      5     -27.5905      2.00000
      6     -27.5904      2.00000
      7     -27.5903      2.00000
      8     -27.5902      2.00000
      9     -11.1327      2.00000
     10     -11.1327      2.00000
     11     -11.0066      2.00000
     12     -11.0066      2.00000
     13     -10.8966      2.00000
     14     -10.8966      2.00000
     15     -10.8191      2.00000
     16     -10.8191      2.00000
     17     -10.7007      2.00000
     18     -10.7007      2.00000
     19     -10.6299      2.00000
     20     -10.6299      2.00000
     21     -10.6149      2.00000
     22     -10.6149      2.00000
     23     -10.4703      2.00000
     24     -10.4703      2.00000
     25     -10.4685      2.00000
     26     -10.4685      2.00000
     27     -10.4279      2.00000
     28     -10.4279      2.00000
     29     -10.3809      2.00000
     30     -10.3808      2.00000
     31     -10.3231      2.00000
     32     -10.3231      2.00000
     33      -5.7256      2.00000
     34      -5.7256      2.00000
     35      -5.5110      2.00000
     36      -5.5110      2.00000
     37      -5.3536      2.00000
     38      -5.3536      2.00000
     39      -5.0743      2.00000
     40      -5.0743      2.00000
     41      -4.9423      2.00000
     42      -4.9423      2.00000
     43      -4.8508      2.00000
     44      -4.8508      2.00000
     45       2.1974      2.00000
     46       2.1974      2.00000
     47       2.3291      2.00000
     48       2.3291      2.00000
     49       2.4346      2.00000
     50       2.4346      2.00000
     51       2.7615      2.00000
     52       2.7615      2.00000
     53       2.8739      2.00000
     54       2.8739      2.00000
     55       3.1617      2.00000
     56       3.1617      2.00000
     57       3.4345      2.00000
     58       3.4345      2.00000
     59       3.5586      2.00000
     60       3.5586      2.00000
     61       3.8130      2.00000
     62       3.8130      2.00000
     63       3.8249      2.00000
     64       3.8249      2.00000
     65       4.1492      2.00000
     66       4.1492      2.00000
     67       4.1998      2.00000
     68       4.1998      2.00000
     69       4.3201      2.00000
     70       4.3201      2.00000
     71       4.4705      2.00000
     72       4.4705      2.00000
     73       4.7293      2.00000
     74       4.7293      2.00000
     75       4.7524      2.00000
     76       4.7524      2.00000
     77       5.0462      2.00000
     78       5.0462      2.00000
     79       5.1694      2.00000
     80       5.1694      2.00000
     81       7.2179      1.26429
     82       7.2179      1.26426
     83       7.2460      1.03052
     84       7.2460      1.03048
     85       7.3235      0.41887
     86       7.3236      0.41885
     87       7.3394      0.31809
     88       7.3394      0.31807
     89       7.3498      0.25837
     90       7.3498      0.25836
     91       7.3720      0.14928
     92       7.3720      0.14927
     93       7.3792      0.11901
     94       7.3792      0.11900
     95       7.4366     -0.03412
     96       7.4366     -0.03412
     97       7.4375     -0.03533
     98       7.4375     -0.03533
     99       7.4724     -0.06655
    100       7.4724     -0.06655
    101       7.4765     -0.06810
    102       7.4765     -0.06811
    103       7.4885     -0.07063
    104       7.4888     -0.07066

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.6673      2.00000
      2     -27.6673      2.00000
      3     -27.6637      2.00000
      4     -27.6637      2.00000
      5     -27.6177      2.00000
      6     -27.6177      2.00000
      7     -27.6102      2.00000
      8     -27.6102      2.00000
      9     -11.0442      2.00000
     10     -11.0442      2.00000
     11     -10.8717      2.00000
     12     -10.8717      2.00000
     13     -10.8138      2.00000
     14     -10.8138      2.00000
     15     -10.7032      2.00000
     16     -10.7032      2.00000
     17     -10.6219      2.00000
     18     -10.6219      2.00000
     19     -10.4646      2.00000
     20     -10.4646      2.00000
     21     -10.4209      2.00000
     22     -10.4209      2.00000
     23     -10.3869      2.00000
     24     -10.3869      2.00000
     25     -10.3622      2.00000
     26     -10.3622      2.00000
     27     -10.3544      2.00000
     28     -10.3544      2.00000
     29     -10.3361      2.00000
     30     -10.3361      2.00000
     31     -10.3037      2.00000
     32     -10.3037      2.00000
     33      -5.8456      2.00000
     34      -5.8456      2.00000
     35      -5.5529      2.00000
     36      -5.5529      2.00000
     37      -5.3427      2.00000
     38      -5.3427      2.00000
     39      -5.2645      2.00000
     40      -5.2645      2.00000
     41      -4.9550      2.00000
     42      -4.9550      2.00000
     43      -4.8023      2.00000
     44      -4.8023      2.00000
     45       2.2058      2.00000
     46       2.2058      2.00000
     47       2.4047      2.00000
     48       2.4047      2.00000
     49       2.7389      2.00000
     50       2.7389      2.00000
     51       3.0580      2.00000
     52       3.0580      2.00000
     53       3.1894      2.00000
     54       3.1894      2.00000
     55       3.2183      2.00000
     56       3.2183      2.00000
     57       3.3255      2.00000
     58       3.3256      2.00000
     59       3.5300      2.00000
     60       3.5300      2.00000
     61       3.5592      2.00000
     62       3.5592      2.00000
     63       3.5705      2.00000
     64       3.5705      2.00000
     65       4.1303      2.00000
     66       4.1303      2.00000
     67       4.2375      2.00000
     68       4.2375      2.00000
     69       4.4947      2.00000
     70       4.4947      2.00000
     71       4.7683      2.00000
     72       4.7683      2.00000
     73       4.8450      2.00000
     74       4.8450      2.00000
     75       5.0426      2.00000
     76       5.0426      2.00000
     77       5.1195      2.00000
     78       5.1195      2.00000
     79       5.4974      2.00000
     80       5.4974      2.00000
     81       7.0457      2.05399
     82       7.0458      2.05399
     83       7.1927      1.46012
     84       7.1927      1.46011
     85       7.2995      0.59205
     86       7.2995      0.59203
     87       7.3175      0.46000
     88       7.3175      0.45999
     89       7.3365      0.33593
     90       7.3365      0.33592
     91       7.3598      0.20620
     92       7.3598      0.20619
     93       7.4108      0.01680
     94       7.4108      0.01679
     95       7.4205     -0.00558
     96       7.4205     -0.00559
     97       7.4299     -0.02344
     98       7.4299     -0.02344
     99       7.4387     -0.03700
    100       7.4387     -0.03701
    101       7.4584     -0.05821
    102       7.4584     -0.05821
    103       7.5025     -0.07045
    104       7.5025     -0.07045

 k-point    12 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.6634      2.00000
      2     -27.6634      2.00000
      3     -27.6600      2.00000
      4     -27.6600      2.00000
      5     -27.6139      2.00000
      6     -27.6139      2.00000
      7     -27.6072      2.00000
      8     -27.6072      2.00000
      9     -11.0049      2.00000
     10     -11.0049      2.00000
     11     -10.8516      2.00000
     12     -10.8516      2.00000
     13     -10.8120      2.00000
     14     -10.8120      2.00000
     15     -10.7067      2.00000
     16     -10.7067      2.00000
     17     -10.6084      2.00000
     18     -10.6084      2.00000
     19     -10.4792      2.00000
     20     -10.4792      2.00000
     21     -10.4626      2.00000
     22     -10.4626      2.00000
     23     -10.4431      2.00000
     24     -10.4431      2.00000
     25     -10.4223      2.00000
     26     -10.4223      2.00000
     27     -10.3899      2.00000
     28     -10.3899      2.00000
     29     -10.3717      2.00000
     30     -10.3717      2.00000
     31     -10.3444      2.00000
     32     -10.3444      2.00000
     33      -5.7528      2.00000
     34      -5.7528      2.00000
     35      -5.4944      2.00000
     36      -5.4944      2.00000
     37      -5.2804      2.00000
     38      -5.2804      2.00000
     39      -5.2438      2.00000
     40      -5.2438      2.00000
     41      -5.0184      2.00000
     42      -5.0184      2.00000
     43      -4.8820      2.00000
     44      -4.8820      2.00000
     45       2.1913      2.00000
     46       2.1913      2.00000
     47       2.4161      2.00000
     48       2.4161      2.00000
     49       2.7371      2.00000
     50       2.7371      2.00000
     51       2.8782      2.00000
     52       2.8782      2.00000
     53       3.1113      2.00000
     54       3.1113      2.00000
     55       3.2425      2.00000
     56       3.2425      2.00000
     57       3.3181      2.00000
     58       3.3181      2.00000
     59       3.5661      2.00000
     60       3.5661      2.00000
     61       3.6310      2.00000
     62       3.6310      2.00000
     63       3.7713      2.00000
     64       3.7713      2.00000
     65       3.8458      2.00000
     66       3.8458      2.00000
     67       4.3760      2.00000
     68       4.3760      2.00000
     69       4.5651      2.00000
     70       4.5651      2.00000
     71       4.6983      2.00000
     72       4.6983      2.00000
     73       4.8518      2.00000
     74       4.8518      2.00000
     75       4.9295      2.00000
     76       4.9295      2.00000
     77       5.0901      2.00000
     78       5.0901      2.00000
     79       5.4635      2.00000
     80       5.4635      2.00000
     81       7.0902      1.97841
     82       7.0902      1.97840
     83       7.2299      1.16577
     84       7.2299      1.16576
     85       7.3024      0.56955
     86       7.3024      0.56954
     87       7.3232      0.42112
     88       7.3232      0.42111
     89       7.3390      0.32071
     90       7.3390      0.32070
     91       7.3561      0.22506
     92       7.3561      0.22505
     93       7.3986      0.05068
     94       7.3986      0.05067
     95       7.4248     -0.01407
     96       7.4248     -0.01407
     97       7.4276     -0.01931
     98       7.4276     -0.01931
     99       7.4397     -0.03841
    100       7.4397     -0.03841
    101       7.4555     -0.05591
    102       7.4555     -0.05591
    103       7.4831     -0.06984
    104       7.4833     -0.06988

 k-point    13 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.6538      2.00000
      2     -27.6538      2.00000
      3     -27.6514      2.00000
      4     -27.6514      2.00000
      5     -27.6047      2.00000
      6     -27.6047      2.00000
      7     -27.5997      2.00000
      8     -27.5997      2.00000
      9     -10.9070      2.00000
     10     -10.9070      2.00000
     11     -10.8762      2.00000
     12     -10.8762      2.00000
     13     -10.8367      2.00000
     14     -10.8367      2.00000
     15     -10.7613      2.00000
     16     -10.7613      2.00000
     17     -10.6371      2.00000
     18     -10.6371      2.00000
     19     -10.5754      2.00000
     20     -10.5754      2.00000
     21     -10.5715      2.00000
     22     -10.5715      2.00000
     23     -10.5478      2.00000
     24     -10.5478      2.00000
     25     -10.4684      2.00000
     26     -10.4684      2.00000
     27     -10.4357      2.00000
     28     -10.4356      2.00000
     29     -10.3964      2.00000
     30     -10.3964      2.00000
     31     -10.3383      2.00000
     32     -10.3383      2.00000
     33      -5.6088      2.00000
     34      -5.6088      2.00000
     35      -5.4226      2.00000
     36      -5.4226      2.00000
     37      -5.2133      2.00000
     38      -5.2133      2.00000
     39      -5.1559      2.00000
     40      -5.1559      2.00000
     41      -5.1207      2.00000
     42      -5.1207      2.00000
     43      -4.9992      2.00000
     44      -4.9992      2.00000
     45       2.1451      2.00000
     46       2.1451      2.00000
     47       2.4125      2.00000
     48       2.4125      2.00000
     49       2.5536      2.00000
     50       2.5536      2.00000
     51       2.9012      2.00000
     52       2.9012      2.00000
     53       3.0073      2.00000
     54       3.0073      2.00000
     55       3.1508      2.00000
     56       3.1508      2.00000
     57       3.4092      2.00000
     58       3.4092      2.00000
     59       3.4821      2.00000
     60       3.4821      2.00000
     61       3.7241      2.00000
     62       3.7241      2.00000
     63       3.7709      2.00000
     64       3.7709      2.00000
     65       4.0235      2.00000
     66       4.0235      2.00000
     67       4.3084      2.00000
     68       4.3084      2.00000
     69       4.5023      2.00000
     70       4.5023      2.00000
     71       4.6165      2.00000
     72       4.6165      2.00000
     73       4.7535      2.00000
     74       4.7535      2.00000
     75       4.8316      2.00000
     76       4.8316      2.00000
     77       5.0528      2.00000
     78       5.0528      2.00000
     79       5.4592      2.00000
     80       5.4592      2.00000
     81       7.1446      1.76692
     82       7.1446      1.76692
     83       7.2760      0.77844
     84       7.2760      0.77843
     85       7.2986      0.59872
     86       7.2986      0.59872
     87       7.3415      0.30542
     88       7.3415      0.30542
     89       7.3465      0.27711
     90       7.3465      0.27711
     91       7.3674      0.16980
     92       7.3674      0.16980
     93       7.3904      0.07721
     94       7.3904      0.07721
     95       7.4113      0.01543
     96       7.4113      0.01543
     97       7.4256     -0.01567
     98       7.4256     -0.01567
     99       7.4339     -0.02992
    100       7.4339     -0.02992
    101       7.4605     -0.05984
    102       7.4605     -0.05985
    103       7.4647     -0.06263
    104       7.4648     -0.06266

 k-point    14 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.6442      2.00000
      2     -27.6442      2.00000
      3     -27.6429      2.00000
      4     -27.6428      2.00000
      5     -27.5953      2.00000
      6     -27.5953      2.00000
      7     -27.5925      2.00000
      8     -27.5925      2.00000
      9     -11.0139      2.00000
     10     -11.0139      2.00000
     11     -10.9900      2.00000
     12     -10.9900      2.00000
     13     -10.8414      2.00000
     14     -10.8414      2.00000
     15     -10.8034      2.00000
     16     -10.8034      2.00000
     17     -10.7522      2.00000
     18     -10.7522      2.00000
     19     -10.6199      2.00000
     20     -10.6199      2.00000
     21     -10.5566      2.00000
     22     -10.5566      2.00000
     23     -10.5368      2.00000
     24     -10.5368      2.00000
     25     -10.4613      2.00000
     26     -10.4613      2.00000
     27     -10.4348      2.00000
     28     -10.4348      2.00000
     29     -10.3827      2.00000
     30     -10.3827      2.00000
     31     -10.3406      2.00000
     32     -10.3406      2.00000
     33      -5.6060      2.00000
     34      -5.6060      2.00000
     35      -5.4968      2.00000
     36      -5.4968      2.00000
     37      -5.2756      2.00000
     38      -5.2756      2.00000
     39      -5.2189      2.00000
     40      -5.2189      2.00000
     41      -4.9684      2.00000
     42      -4.9684      2.00000
     43      -4.8868      2.00000
     44      -4.8868      2.00000
     45       2.2021      2.00000
     46       2.2021      2.00000
     47       2.2656      2.00000
     48       2.2656      2.00000
     49       2.4965      2.00000
     50       2.4965      2.00000
     51       2.8433      2.00000
     52       2.8433      2.00000
     53       2.9898      2.00000
     54       2.9898      2.00000
     55       3.0862      2.00000
     56       3.0862      2.00000
     57       3.2007      2.00000
     58       3.2007      2.00000
     59       3.5751      2.00000
     60       3.5751      2.00000
     61       3.7346      2.00000
     62       3.7346      2.00000
     63       3.7930      2.00000
     64       3.7930      2.00000
     65       4.1002      2.00000
     66       4.1002      2.00000
     67       4.3236      2.00000
     68       4.3236      2.00000
     69       4.3977      2.00000
     70       4.3977      2.00000
     71       4.5325      2.00000
     72       4.5325      2.00000
     73       4.6634      2.00000
     74       4.6634      2.00000
     75       4.8641      2.00000
     76       4.8641      2.00000
     77       5.0001      2.00000
     78       5.0001      2.00000
     79       5.4518      2.00000
     80       5.4518      2.00000
     81       7.1792      1.55658
     82       7.1792      1.55657
     83       7.2666      0.85625
     84       7.2666      0.85624
     85       7.3100      0.51389
     86       7.3100      0.51388
     87       7.3473      0.27246
     88       7.3473      0.27244
     89       7.3663      0.17482
     90       7.3663      0.17481
     91       7.3721      0.14871
     92       7.3721      0.14870
     93       7.3911      0.07479
     94       7.3911      0.07479
     95       7.4060      0.02938
     96       7.4060      0.02937
     97       7.4338     -0.02981
     98       7.4338     -0.02981
     99       7.4427     -0.04236
    100       7.4427     -0.04237
    101       7.4771     -0.06830
    102       7.4776     -0.06844
    103       7.4824     -0.06969
    104       7.4884     -0.07061

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.6399      2.00000
      2     -27.6399      2.00000
      3     -27.6399      2.00000
      4     -27.6399      2.00000
      5     -27.5905      2.00000
      6     -27.5905      2.00000
      7     -27.5905      2.00000
      8     -27.5905      2.00000
      9     -11.0706      2.00000
     10     -11.0706      2.00000
     11     -11.0706      2.00000
     12     -11.0706      2.00000
     13     -10.8771      2.00000
     14     -10.8771      2.00000
     15     -10.8771      2.00000
     16     -10.8771      2.00000
     17     -10.6585      2.00000
     18     -10.6585      2.00000
     19     -10.6585      2.00000
     20     -10.6585      2.00000
     21     -10.5255      2.00000
     22     -10.5255      2.00000
     23     -10.5255      2.00000
     24     -10.5255      2.00000
     25     -10.4473      2.00000
     26     -10.4473      2.00000
     27     -10.4473      2.00000
     28     -10.4473      2.00000
     29     -10.3577      2.00000
     30     -10.3577      2.00000
     31     -10.3577      2.00000
     32     -10.3577      2.00000
     33      -5.6057      2.00000
     34      -5.6057      2.00000
     35      -5.6057      2.00000
     36      -5.6057      2.00000
     37      -5.2662      2.00000
     38      -5.2662      2.00000
     39      -5.2662      2.00000
     40      -5.2662      2.00000
     41      -4.8510      2.00000
     42      -4.8510      2.00000
     43      -4.8510      2.00000
     44      -4.8510      2.00000
     45       2.2352      2.00000
     46       2.2352      2.00000
     47       2.2352      2.00000
     48       2.2352      2.00000
     49       2.6276      2.00000
     50       2.6276      2.00000
     51       2.6276      2.00000
     52       2.6276      2.00000
     53       2.9210      2.00000
     54       2.9210      2.00000
     55       2.9210      2.00000
     56       2.9210      2.00000
     57       3.4486      2.00000
     58       3.4486      2.00000
     59       3.4486      2.00000
     60       3.4486      2.00000
     61       3.8097      2.00000
     62       3.8097      2.00000
     63       3.8097      2.00000
     64       3.8097      2.00000
     65       4.1439      2.00000
     66       4.1439      2.00000
     67       4.1439      2.00000
     68       4.1439      2.00000
     69       4.4148      2.00000
     70       4.4148      2.00000
     71       4.4148      2.00000
     72       4.4148      2.00000
     73       4.7503      2.00000
     74       4.7503      2.00000
     75       4.7503      2.00000
     76       4.7503      2.00000
     77       5.2823      2.00000
     78       5.2823      2.00000
     79       5.2823      2.00000
     80       5.2823      2.00000
     81       7.2255      1.20210
     82       7.2255      1.20209
     83       7.2255      1.20207
     84       7.2255      1.20205
     85       7.3300      0.37659
     86       7.3300      0.37657
     87       7.3300      0.37657
     88       7.3300      0.37655
     89       7.3724      0.14724
     90       7.3725      0.14723
     91       7.3725      0.14722
     92       7.3725      0.14721
     93       7.3959      0.05896
     94       7.3959      0.05895
     95       7.3960      0.05895
     96       7.3960      0.05895
     97       7.4622     -0.06099
     98       7.4622     -0.06099
     99       7.4622     -0.06099
    100       7.4622     -0.06099
    101       7.4945     -0.07092
    102       7.4947     -0.07092
    103       7.4951     -0.07091
    104       7.4962     -0.07089

 k-point    16 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.6817      2.00000
      2     -27.6817      2.00000
      3     -27.6497      2.00000
      4     -27.6497      2.00000
      5     -27.6206      2.00000
      6     -27.6206      2.00000
      7     -27.6066      2.00000
      8     -27.6066      2.00000
      9     -11.0896      2.00000
     10     -11.0896      2.00000
     11     -10.9422      2.00000
     12     -10.9422      2.00000
     13     -10.8742      2.00000
     14     -10.8741      2.00000
     15     -10.6611      2.00000
     16     -10.6611      2.00000
     17     -10.4978      2.00000
     18     -10.4978      2.00000
     19     -10.4543      2.00000
     20     -10.4543      2.00000
     21     -10.4207      2.00000
     22     -10.4207      2.00000
     23     -10.3870      2.00000
     24     -10.3870      2.00000
     25     -10.3479      2.00000
     26     -10.3479      2.00000
     27     -10.3471      2.00000
     28     -10.3471      2.00000
     29     -10.3232      2.00000
     30     -10.3232      2.00000
     31     -10.2970      2.00000
     32     -10.2970      2.00000
     33      -6.2507      2.00000
     34      -6.2507      2.00000
     35      -5.4847      2.00000
     36      -5.4847      2.00000
     37      -5.2598      2.00000
     38      -5.2598      2.00000
     39      -5.0770      2.00000
     40      -5.0770      2.00000
     41      -4.9343      2.00000
     42      -4.9343      2.00000
     43      -4.7365      2.00000
     44      -4.7365      2.00000
     45       1.7887      2.00000
     46       1.7887      2.00000
     47       2.4001      2.00000
     48       2.4001      2.00000
     49       2.7848      2.00000
     50       2.7848      2.00000
     51       3.0152      2.00000
     52       3.0152      2.00000
     53       3.0684      2.00000
     54       3.0684      2.00000
     55       3.4319      2.00000
     56       3.4319      2.00000
     57       3.4859      2.00000
     58       3.4859      2.00000
     59       3.5710      2.00000
     60       3.5710      2.00000
     61       3.7144      2.00000
     62       3.7144      2.00000
     63       3.9067      2.00000
     64       3.9067      2.00000
     65       4.1834      2.00000
     66       4.1834      2.00000
     67       4.2088      2.00000
     68       4.2088      2.00000
     69       4.3939      2.00000
     70       4.3939      2.00000
     71       4.5544      2.00000
     72       4.5544      2.00000
     73       4.7663      2.00000
     74       4.7663      2.00000
     75       5.1215      2.00000
     76       5.1215      2.00000
     77       5.1948      2.00000
     78       5.1948      2.00000
     79       5.4094      2.00000
     80       5.4094      2.00000
     81       6.7200      2.00117
     82       6.7200      2.00117
     83       7.2086      1.33838
     84       7.2086      1.33836
     85       7.2673      0.85061
     86       7.2673      0.85058
     87       7.3330      0.35746
     88       7.3330      0.35745
     89       7.3723      0.14793
     90       7.3723      0.14792
     91       7.3892      0.08148
     92       7.3892      0.08147
     93       7.4078      0.02445
     94       7.4078      0.02444
     95       7.4160      0.00434
     96       7.4160      0.00434
     97       7.4251     -0.01476
     98       7.4251     -0.01476
     99       7.4365     -0.03397
    100       7.4365     -0.03397
    101       7.4415     -0.04079
    102       7.4415     -0.04079
    103       7.4876     -0.07053
    104       7.4876     -0.07053

 k-point    17 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.6777      2.00000
      2     -27.6777      2.00000
      3     -27.6462      2.00000
      4     -27.6462      2.00000
      5     -27.6168      2.00000
      6     -27.6168      2.00000
      7     -27.6037      2.00000
      8     -27.6037      2.00000
      9     -11.0481      2.00000
     10     -11.0481      2.00000
     11     -10.9065      2.00000
     12     -10.9065      2.00000
     13     -10.8572      2.00000
     14     -10.8572      2.00000
     15     -10.6638      2.00000
     16     -10.6638      2.00000
     17     -10.5503      2.00000
     18     -10.5503      2.00000
     19     -10.5040      2.00000
     20     -10.5040      2.00000
     21     -10.4406      2.00000
     22     -10.4406      2.00000
     23     -10.4166      2.00000
     24     -10.4166      2.00000
     25     -10.3953      2.00000
     26     -10.3953      2.00000
     27     -10.3918      2.00000
     28     -10.3918      2.00000
     29     -10.3573      2.00000
     30     -10.3573      2.00000
     31     -10.3340      2.00000
     32     -10.3340      2.00000
     33      -6.0892      2.00000
     34      -6.0892      2.00000
     35      -5.4145      2.00000
     36      -5.4145      2.00000
     37      -5.2078      2.00000
     38      -5.2078      2.00000
     39      -5.1256      2.00000
     40      -5.1256      2.00000
     41      -5.0196      2.00000
     42      -5.0196      2.00000
     43      -4.8138      2.00000
     44      -4.8138      2.00000
     45       1.9944      2.00000
     46       1.9944      2.00000
     47       2.3641      2.00000
     48       2.3641      2.00000
     49       2.8163      2.00000
     50       2.8163      2.00000
     51       2.9691      2.00000
     52       2.9691      2.00000
     53       3.1577      2.00000
     54       3.1577      2.00000
     55       3.2661      2.00000
     56       3.2661      2.00000
     57       3.4119      2.00000
     58       3.4119      2.00000
     59       3.5537      2.00000
     60       3.5537      2.00000
     61       3.8588      2.00000
     62       3.8588      2.00000
     63       3.8801      2.00000
     64       3.8801      2.00000
     65       3.9506      2.00000
     66       3.9506      2.00000
     67       4.2498      2.00000
     68       4.2498      2.00000
     69       4.3878      2.00000
     70       4.3878      2.00000
     71       4.4837      2.00000
     72       4.4837      2.00000
     73       4.7713      2.00000
     74       4.7713      2.00000
     75       4.8615      2.00000
     76       4.8615      2.00000
     77       5.2957      2.00000
     78       5.2957      2.00000
     79       5.3879      2.00000
     80       5.3879      2.00000
     81       6.8688      2.02154
     82       6.8688      2.02154
     83       7.2392      1.08778
     84       7.2392      1.08776
     85       7.2822      0.72782
     86       7.2822      0.72780
     87       7.3172      0.46241
     88       7.3172      0.46240
     89       7.3676      0.16869
     90       7.3676      0.16868
     91       7.3755      0.13442
     92       7.3755      0.13441
     93       7.4044      0.03376
     94       7.4044      0.03376
     95       7.4118      0.01421
     96       7.4118      0.01421
     97       7.4165      0.00322
     98       7.4165      0.00322
     99       7.4344     -0.03067
    100       7.4344     -0.03067
    101       7.4406     -0.03971
    102       7.4406     -0.03971
    103       7.4841     -0.07001
    104       7.4843     -0.07006

 k-point    18 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.6678      2.00000
      2     -27.6678      2.00000
      3     -27.6379      2.00000
      4     -27.6379      2.00000
      5     -27.6071      2.00000
      6     -27.6071      2.00000
      7     -27.5971      2.00000
      8     -27.5971      2.00000
      9     -10.9397      2.00000
     10     -10.9397      2.00000
     11     -10.8848      2.00000
     12     -10.8848      2.00000
     13     -10.8252      2.00000
     14     -10.8252      2.00000
     15     -10.7562      2.00000
     16     -10.7562      2.00000
     17     -10.6779      2.00000
     18     -10.6779      2.00000
     19     -10.6495      2.00000
     20     -10.6495      2.00000
     21     -10.5430      2.00000
     22     -10.5429      2.00000
     23     -10.5077      2.00000
     24     -10.5077      2.00000
     25     -10.4398      2.00000
     26     -10.4398      2.00000
     27     -10.4057      2.00000
     28     -10.4057      2.00000
     29     -10.3854      2.00000
     30     -10.3854      2.00000
     31     -10.3219      2.00000
     32     -10.3219      2.00000
     33      -5.7338      2.00000
     34      -5.7338      2.00000
     35      -5.4067      2.00000
     36      -5.4067      2.00000
     37      -5.2497      2.00000
     38      -5.2497      2.00000
     39      -5.1622      2.00000
     40      -5.1622      2.00000
     41      -5.0197      2.00000
     42      -5.0197      2.00000
     43      -4.9757      2.00000
     44      -4.9757      2.00000
     45       2.3138      2.00000
     46       2.3138      2.00000
     47       2.5149      2.00000
     48       2.5149      2.00000
     49       2.6990      2.00000
     50       2.6990      2.00000
     51       2.7810      2.00000
     52       2.7810      2.00000
     53       2.9776      2.00000
     54       2.9776      2.00000
     55       3.1792      2.00000
     56       3.1792      2.00000
     57       3.3985      2.00000
     58       3.3985      2.00000
     59       3.6547      2.00000
     60       3.6547      2.00000
     61       3.7585      2.00000
     62       3.7585      2.00000
     63       3.8016      2.00000
     64       3.8017      2.00000
     65       4.0535      2.00000
     66       4.0535      2.00000
     67       4.2344      2.00000
     68       4.2344      2.00000
     69       4.3090      2.00000
     70       4.3090      2.00000
     71       4.4821      2.00000
     72       4.4821      2.00000
     73       4.5214      2.00000
     74       4.5214      2.00000
     75       4.8782      2.00000
     76       4.8782      2.00000
     77       5.0710      2.00000
     78       5.0710      2.00000
     79       5.3259      2.00000
     80       5.3259      2.00000
     81       7.1237      1.86554
     82       7.1237      1.86553
     83       7.2786      0.75703
     84       7.2786      0.75702
     85       7.3032      0.56379
     86       7.3032      0.56378
     87       7.3178      0.45784
     88       7.3178      0.45782
     89       7.3408      0.30956
     90       7.3408      0.30955
     91       7.3574      0.21833
     92       7.3574      0.21832
     93       7.3864      0.09162
     94       7.3864      0.09162
     95       7.3885      0.08408
     96       7.3885      0.08408
     97       7.4266     -0.01755
     98       7.4266     -0.01756
     99       7.4450     -0.04522
    100       7.4450     -0.04522
    101       7.4535     -0.05408
    102       7.4535     -0.05408
    103       7.4856     -0.07027
    104       7.4862     -0.07035

 k-point    19 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.6579      2.00000
      2     -27.6579      2.00000
      3     -27.6294      2.00000
      4     -27.6294      2.00000
      5     -27.5966      2.00000
      6     -27.5966      2.00000
      7     -27.5910      2.00000
      8     -27.5910      2.00000
      9     -11.0765      2.00000
     10     -11.0765      2.00000
     11     -10.8812      2.00000
     12     -10.8812      2.00000
     13     -10.8608      2.00000
     14     -10.8608      2.00000
     15     -10.8120      2.00000
     16     -10.8120      2.00000
     17     -10.7328      2.00000
     18     -10.7328      2.00000
     19     -10.6725      2.00000
     20     -10.6725      2.00000
     21     -10.6211      2.00000
     22     -10.6211      2.00000
     23     -10.5282      2.00000
     24     -10.5282      2.00000
     25     -10.4359      2.00000
     26     -10.4359      2.00000
     27     -10.4168      2.00000
     28     -10.4168      2.00000
     29     -10.3810      2.00000
     30     -10.3809      2.00000
     31     -10.3087      2.00000
     32     -10.3087      2.00000
     33      -5.7070      2.00000
     34      -5.7070      2.00000
     35      -5.3965      2.00000
     36      -5.3965      2.00000
     37      -5.2828      2.00000
     38      -5.2828      2.00000
     39      -5.2193      2.00000
     40      -5.2193      2.00000
     41      -4.9561      2.00000
     42      -4.9561      2.00000
     43      -4.9210      2.00000
     44      -4.9210      2.00000
     45       2.2794      2.00000
     46       2.2794      2.00000
     47       2.3970      2.00000
     48       2.3970      2.00000
     49       2.5094      2.00000
     50       2.5094      2.00000
     51       2.8213      2.00000
     52       2.8213      2.00000
     53       2.9479      2.00000
     54       2.9479      2.00000
     55       3.2065      2.00000
     56       3.2065      2.00000
     57       3.4748      2.00000
     58       3.4748      2.00000
     59       3.5780      2.00000
     60       3.5780      2.00000
     61       3.7594      2.00000
     62       3.7594      2.00000
     63       3.9554      2.00000
     64       3.9554      2.00000
     65       4.0456      2.00000
     66       4.0456      2.00000
     67       4.1761      2.00000
     68       4.1761      2.00000
     69       4.3201      2.00000
     70       4.3201      2.00000
     71       4.5351      2.00000
     72       4.5351      2.00000
     73       4.6112      2.00000
     74       4.6112      2.00000
     75       4.7757      2.00000
     76       4.7757      2.00000
     77       4.8357      2.00000
     78       4.8357      2.00000
     79       5.1564      2.00000
     80       5.1564      2.00000
     81       7.2510      0.98747
     82       7.2510      0.98746
     83       7.2743      0.79269
     84       7.2743      0.79268
     85       7.2995      0.59150
     86       7.2995      0.59148
     87       7.3127      0.49398
     88       7.3127      0.49398
     89       7.3447      0.28704
     90       7.3447      0.28703
     91       7.3691      0.16189
     92       7.3691      0.16188
     93       7.3756      0.13378
     94       7.3756      0.13377
     95       7.3866      0.09098
     96       7.3866      0.09098
     97       7.4476     -0.04816
     98       7.4476     -0.04816
     99       7.4584     -0.05822
    100       7.4584     -0.05822
    101       7.4758     -0.06785
    102       7.4758     -0.06785
    103       7.5054     -0.07008
    104       7.5065     -0.06989

 k-point    20 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.6539      2.00000
      2     -27.6539      2.00000
      3     -27.6257      2.00000
      4     -27.6256      2.00000
      5     -27.5907      2.00000
      6     -27.5907      2.00000
      7     -27.5900      2.00000
      8     -27.5900      2.00000
      9     -11.1611      2.00000
     10     -11.1611      2.00000
     11     -10.9409      2.00000
     12     -10.9409      2.00000
     13     -10.9277      2.00000
     14     -10.9277      2.00000
     15     -10.7804      2.00000
     16     -10.7804      2.00000
     17     -10.7544      2.00000
     18     -10.7544      2.00000
     19     -10.6298      2.00000
     20     -10.6298      2.00000
     21     -10.5847      2.00000
     22     -10.5847      2.00000
     23     -10.5140      2.00000
     24     -10.5140      2.00000
     25     -10.4905      2.00000
     26     -10.4905      2.00000
     27     -10.4074      2.00000
     28     -10.4074      2.00000
     29     -10.3748      2.00000
     30     -10.3748      2.00000
     31     -10.3034      2.00000
     32     -10.3034      2.00000
     33      -5.8005      2.00000
     34      -5.8005      2.00000
     35      -5.4155      2.00000
     36      -5.4155      2.00000
     37      -5.3771      2.00000
     38      -5.3771      2.00000
     39      -5.0167      2.00000
     40      -5.0167      2.00000
     41      -4.9668      2.00000
     42      -4.9668      2.00000
     43      -4.8928      2.00000
     44      -4.8928      2.00000
     45       2.1388      2.00000
     46       2.1388      2.00000
     47       2.3503      2.00000
     48       2.3503      2.00000
     49       2.5097      2.00000
     50       2.5097      2.00000
     51       2.6673      2.00000
     52       2.6673      2.00000
     53       2.9735      2.00000
     54       2.9735      2.00000
     55       3.3987      2.00000
     56       3.3987      2.00000
     57       3.4370      2.00000
     58       3.4370      2.00000
     59       3.5784      2.00000
     60       3.5784      2.00000
     61       3.8195      2.00000
     62       3.8195      2.00000
     63       3.9412      2.00000
     64       3.9412      2.00000
     65       4.1000      2.00000
     66       4.1000      2.00000
     67       4.2173      2.00000
     68       4.2173      2.00000
     69       4.3228      2.00000
     70       4.3228      2.00000
     71       4.3990      2.00000
     72       4.3990      2.00000
     73       4.7246      2.00000
     74       4.7246      2.00000
     75       4.7359      2.00000
     76       4.7359      2.00000
     77       4.8511      2.00000
     78       4.8511      2.00000
     79       5.0239      2.00000
     80       5.0239      2.00000
     81       7.2485      1.00882
     82       7.2485      1.00879
     83       7.2531      0.97023
     84       7.2531      0.97022
     85       7.3075      0.53145
     86       7.3075      0.53144
     87       7.3302      0.37513
     88       7.3302      0.37509
     89       7.3584      0.21323
     90       7.3584      0.21322
     91       7.3624      0.19355
     92       7.3624      0.19354
     93       7.3796      0.11750
     94       7.3796      0.11749
     95       7.3899      0.07915
     96       7.3899      0.07913
     97       7.4606     -0.05986
     98       7.4606     -0.05987
     99       7.4777     -0.06849
    100       7.4777     -0.06849
    101       7.4809     -0.06936
    102       7.4809     -0.06936
    103       7.5141     -0.06834
    104       7.5161     -0.06783

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.6769      2.00000
      2     -27.6769      2.00000
      3     -27.6540      2.00000
      4     -27.6540      2.00000
      5     -27.6193      2.00000
      6     -27.6193      2.00000
      7     -27.6081      2.00000
      8     -27.6081      2.00000
      9     -11.0514      2.00000
     10     -11.0514      2.00000
     11     -10.9440      2.00000
     12     -10.9440      2.00000
     13     -10.8520      2.00000
     14     -10.8520      2.00000
     15     -10.6569      2.00000
     16     -10.6569      2.00000
     17     -10.5397      2.00000
     18     -10.5397      2.00000
     19     -10.4545      2.00000
     20     -10.4545      2.00000
     21     -10.4247      2.00000
     22     -10.4247      2.00000
     23     -10.4082      2.00000
     24     -10.4082      2.00000
     25     -10.3515      2.00000
     26     -10.3515      2.00000
     27     -10.3473      2.00000
     28     -10.3473      2.00000
     29     -10.3327      2.00000
     30     -10.3327      2.00000
     31     -10.3001      2.00000
     32     -10.3001      2.00000
     33      -6.0940      2.00000
     34      -6.0940      2.00000
     35      -5.4762      2.00000
     36      -5.4762      2.00000
     37      -5.3003      2.00000
     38      -5.3003      2.00000
     39      -5.1710      2.00000
     40      -5.1710      2.00000
     41      -4.9233      2.00000
     42      -4.9233      2.00000
     43      -4.7881      2.00000
     44      -4.7880      2.00000
     45       1.9261      2.00000
     46       1.9261      2.00000
     47       2.4632      2.00000
     48       2.4632      2.00000
     49       2.8584      2.00000
     50       2.8584      2.00000
     51       3.0154      2.00000
     52       3.0154      2.00000
     53       3.1650      2.00000
     54       3.1650      2.00000
     55       3.1774      2.00000
     56       3.1774      2.00000
     57       3.3405      2.00000
     58       3.3405      2.00000
     59       3.5037      2.00000
     60       3.5037      2.00000
     61       3.7234      2.00000
     62       3.7234      2.00000
     63       3.7909      2.00000
     64       3.7909      2.00000
     65       4.1164      2.00000
     66       4.1164      2.00000
     67       4.3553      2.00000
     68       4.3553      2.00000
     69       4.5162      2.00000
     70       4.5162      2.00000
     71       4.5533      2.00000
     72       4.5533      2.00000
     73       4.7806      2.00000
     74       4.7806      2.00000
     75       5.0199      2.00000
     76       5.0199      2.00000
     77       5.1244      2.00000
     78       5.1244      2.00000
     79       5.5353      2.00000
     80       5.5353      2.00000
     81       6.8712      2.02232
     82       6.8712      2.02232
     83       7.2132      1.30227
     84       7.2132      1.30225
     85       7.2723      0.80912
     86       7.2723      0.80908
     87       7.3253      0.40688
     88       7.3253      0.40687
     89       7.3604      0.20323
     90       7.3604      0.20321
     91       7.3848      0.09753
     92       7.3848      0.09752
     93       7.3980      0.05245
     94       7.3980      0.05245
     95       7.4186     -0.00135
     96       7.4186     -0.00135
     97       7.4305     -0.02443
     98       7.4305     -0.02443
     99       7.4374     -0.03526
    100       7.4374     -0.03526
    101       7.4505     -0.05126
    102       7.4506     -0.05126
    103       7.4903     -0.07078
    104       7.4903     -0.07078

 k-point    22 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.6730      2.00000
      2     -27.6730      2.00000
      3     -27.6506      2.00000
      4     -27.6506      2.00000
      5     -27.6155      2.00000
      6     -27.6155      2.00000
      7     -27.6052      2.00000
      8     -27.6052      2.00000
      9     -11.0136      2.00000
     10     -11.0136      2.00000
     11     -10.9106      2.00000
     12     -10.9106      2.00000
     13     -10.8402      2.00000
     14     -10.8402      2.00000
     15     -10.6510      2.00000
     16     -10.6510      2.00000
     17     -10.5849      2.00000
     18     -10.5849      2.00000
     19     -10.4996      2.00000
     20     -10.4996      2.00000
     21     -10.4482      2.00000
     22     -10.4482      2.00000
     23     -10.4137      2.00000
     24     -10.4137      2.00000
     25     -10.4077      2.00000
     26     -10.4077      2.00000
     27     -10.3972      2.00000
     28     -10.3972      2.00000
     29     -10.3675      2.00000
     30     -10.3675      2.00000
     31     -10.3471      2.00000
     32     -10.3471      2.00000
     33      -5.9578      2.00000
     34      -5.9578      2.00000
     35      -5.4144      2.00000
     36      -5.4144      2.00000
     37      -5.2682      2.00000
     38      -5.2682      2.00000
     39      -5.1653      2.00000
     40      -5.1653      2.00000
     41      -4.9966      2.00000
     42      -4.9966      2.00000
     43      -4.8687      2.00000
     44      -4.8687      2.00000
     45       2.0586      2.00000
     46       2.0586      2.00000
     47       2.4179      2.00000
     48       2.4179      2.00000
     49       2.8481      2.00000
     50       2.8481      2.00000
     51       2.9418      2.00000
     52       2.9418      2.00000
     53       3.0267      2.00000
     54       3.0267      2.00000
     55       3.2647      2.00000
     56       3.2647      2.00000
     57       3.3908      2.00000
     58       3.3908      2.00000
     59       3.4696      2.00000
     60       3.4696      2.00000
     61       3.6966      2.00000
     62       3.6966      2.00000
     63       3.8723      2.00000
     64       3.8723      2.00000
     65       4.0242      2.00000
     66       4.0242      2.00000
     67       4.3404      2.00000
     68       4.3404      2.00000
     69       4.4320      2.00000
     70       4.4320      2.00000
     71       4.6181      2.00000
     72       4.6181      2.00000
     73       4.7087      2.00000
     74       4.7087      2.00000
     75       4.8919      2.00000
     76       4.8919      2.00000
     77       5.1974      2.00000
     78       5.1974      2.00000
     79       5.4651      2.00000
     80       5.4651      2.00000
     81       6.9784      2.06652
     82       6.9784      2.06652
     83       7.2382      1.09639
     84       7.2382      1.09638
     85       7.2940      0.63403
     86       7.2940      0.63400
     87       7.3110      0.50641
     88       7.3110      0.50640
     89       7.3568      0.22115
     90       7.3568      0.22113
     91       7.3760      0.13222
     92       7.3760      0.13221
     93       7.3946      0.06344
     94       7.3946      0.06344
     95       7.4127      0.01207
     96       7.4127      0.01207
     97       7.4235     -0.01167
     98       7.4235     -0.01167
     99       7.4409     -0.04007
    100       7.4409     -0.04007
    101       7.4538     -0.05442
    102       7.4539     -0.05442
    103       7.4819     -0.06959
    104       7.4830     -0.06981

 k-point    23 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.6633      2.00000
      2     -27.6633      2.00000
      3     -27.6422      2.00000
      4     -27.6422      2.00000
      5     -27.6062      2.00000
      6     -27.6062      2.00000
      7     -27.5981      2.00000
      8     -27.5981      2.00000
      9     -10.9208      2.00000
     10     -10.9208      2.00000
     11     -10.8799      2.00000
     12     -10.8799      2.00000
     13     -10.8318      2.00000
     14     -10.8318      2.00000
     15     -10.7632      2.00000
     16     -10.7632      2.00000
     17     -10.6728      2.00000
     18     -10.6728      2.00000
     19     -10.6134      2.00000
     20     -10.6134      2.00000
     21     -10.5585      2.00000
     22     -10.5585      2.00000
     23     -10.5097      2.00000
     24     -10.5097      2.00000
     25     -10.4506      2.00000
     26     -10.4506      2.00000
     27     -10.4123      2.00000
     28     -10.4123      2.00000
     29     -10.3881      2.00000
     30     -10.3881      2.00000
     31     -10.3432      2.00000
     32     -10.3432      2.00000
     33      -5.6772      2.00000
     34      -5.6772      2.00000
     35      -5.4162      2.00000
     36      -5.4162      2.00000
     37      -5.2309      2.00000
     38      -5.2309      2.00000
     39      -5.1605      2.00000
     40      -5.1605      2.00000
     41      -5.0460      2.00000
     42      -5.0460      2.00000
     43      -5.0034      2.00000
     44      -5.0034      2.00000
     45       2.2740      2.00000
     46       2.2740      2.00000
     47       2.3905      2.00000
     48       2.3905      2.00000
     49       2.5763      2.00000
     50       2.5763      2.00000
     51       2.8893      2.00000
     52       2.8893      2.00000
     53       3.0334      2.00000
     54       3.0334      2.00000
     55       3.2037      2.00000
     56       3.2037      2.00000
     57       3.3965      2.00000
     58       3.3965      2.00000
     59       3.5291      2.00000
     60       3.5291      2.00000
     61       3.7132      2.00000
     62       3.7132      2.00000
     63       3.7858      2.00000
     64       3.7858      2.00000
     65       4.0368      2.00000
     66       4.0368      2.00000
     67       4.3059      2.00000
     68       4.3059      2.00000
     69       4.3762      2.00000
     70       4.3762      2.00000
     71       4.5506      2.00000
     72       4.5506      2.00000
     73       4.6128      2.00000
     74       4.6128      2.00000
     75       4.8888      2.00000
     76       4.8888      2.00000
     77       5.1346      2.00000
     78       5.1346      2.00000
     79       5.3249      2.00000
     80       5.3249      2.00000
     81       7.1477      1.75061
     82       7.1477      1.75060
     83       7.2577      0.93123
     84       7.2577      0.93122
     85       7.2997      0.59036
     86       7.2997      0.59035
     87       7.3352      0.34351
     88       7.3352      0.34350
     89       7.3483      0.26689
     90       7.3483      0.26689
     91       7.3626      0.19221
     92       7.3627      0.19221
     93       7.3823      0.10681
     94       7.3823      0.10681
     95       7.4034      0.03656
     96       7.4034      0.03656
     97       7.4244     -0.01329
     98       7.4244     -0.01329
     99       7.4471     -0.04758
    100       7.4471     -0.04758
    101       7.4654     -0.06302
    102       7.4660     -0.06335
    103       7.4741     -0.06724
    104       7.4754     -0.06773

 k-point    24 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.6537      2.00000
      2     -27.6537      2.00000
      3     -27.6334      2.00000
      4     -27.6334      2.00000
      5     -27.5960      2.00000
      6     -27.5960      2.00000
      7     -27.5916      2.00000
      8     -27.5916      2.00000
      9     -11.0526      2.00000
     10     -11.0526      2.00000
     11     -10.9238      2.00000
     12     -10.9238      2.00000
     13     -10.8873      2.00000
     14     -10.8873      2.00000
     15     -10.7814      2.00000
     16     -10.7814      2.00000
     17     -10.7151      2.00000
     18     -10.7151      2.00000
     19     -10.6683      2.00000
     20     -10.6683      2.00000
     21     -10.6139      2.00000
     22     -10.6139      2.00000
     23     -10.5026      2.00000
     24     -10.5026      2.00000
     25     -10.4530      2.00000
     26     -10.4530      2.00000
     27     -10.4241      2.00000
     28     -10.4241      2.00000
     29     -10.3755      2.00000
     30     -10.3755      2.00000
     31     -10.3331      2.00000
     32     -10.3331      2.00000
     33      -5.6575      2.00000
     34      -5.6575      2.00000
     35      -5.4561      2.00000
     36      -5.4561      2.00000
     37      -5.3010      2.00000
     38      -5.3010      2.00000
     39      -5.1716      2.00000
     40      -5.1716      2.00000
     41      -4.9879      2.00000
     42      -4.9879      2.00000
     43      -4.8935      2.00000
     44      -4.8935      2.00000
     45       2.1808      2.00000
     46       2.1808      2.00000
     47       2.3726      2.00000
     48       2.3726      2.00000
     49       2.6301      2.00000
     50       2.6301      2.00000
     51       2.7500      2.00000
     52       2.7500      2.00000
     53       2.9058      2.00000
     54       2.9058      2.00000
     55       3.1609      2.00000
     56       3.1609      2.00000
     57       3.3338      2.00000
     58       3.3338      2.00000
     59       3.5461      2.00000
     60       3.5461      2.00000
     61       3.7863      2.00000
     62       3.7863      2.00000
     63       3.8530      2.00000
     64       3.8530      2.00000
     65       4.0986      2.00000
     66       4.0986      2.00000
     67       4.1924      2.00000
     68       4.1924      2.00000
     69       4.3829      2.00000
     70       4.3829      2.00000
     71       4.5490      2.00000
     72       4.5490      2.00000
     73       4.6521      2.00000
     74       4.6521      2.00000
     75       4.8406      2.00000
     76       4.8406      2.00000
     77       4.9656      2.00000
     78       4.9656      2.00000
     79       5.2545      2.00000
     80       5.2545      2.00000
     81       7.2030      1.38272
     82       7.2030      1.38272
     83       7.2694      0.83290
     84       7.2694      0.83290
     85       7.3099      0.51460
     86       7.3099      0.51458
     87       7.3288      0.38434
     88       7.3288      0.38433
     89       7.3565      0.22300
     90       7.3565      0.22299
     91       7.3729      0.14537
     92       7.3729      0.14537
     93       7.3822      0.10743
     94       7.3822      0.10743
     95       7.4016      0.04171
     96       7.4016      0.04170
     97       7.4447     -0.04481
     98       7.4447     -0.04481
     99       7.4550     -0.05542
    100       7.4550     -0.05542
    101       7.4736     -0.06703
    102       7.4739     -0.06715
    103       7.4808     -0.06933
    104       7.4837     -0.06995

 k-point    25 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.6498      2.00000
      2     -27.6498      2.00000
      3     -27.6297      2.00000
      4     -27.6297      2.00000
      5     -27.5906      2.00000
      6     -27.5906      2.00000
      7     -27.5901      2.00000
      8     -27.5901      2.00000
      9     -11.1323      2.00000
     10     -11.1323      2.00000
     11     -10.9889      2.00000
     12     -10.9889      2.00000
     13     -10.9317      2.00000
     14     -10.9317      2.00000
     15     -10.8096      2.00000
     16     -10.8096      2.00000
     17     -10.6985      2.00000
     18     -10.6985      2.00000
     19     -10.6354      2.00000
     20     -10.6354      2.00000
     21     -10.5877      2.00000
     22     -10.5877      2.00000
     23     -10.4883      2.00000
     24     -10.4883      2.00000
     25     -10.4675      2.00000
     26     -10.4675      2.00000
     27     -10.4330      2.00000
     28     -10.4330      2.00000
     29     -10.3713      2.00000
     30     -10.3713      2.00000
     31     -10.3269      2.00000
     32     -10.3269      2.00000
     33      -5.7272      2.00000
     34      -5.7272      2.00000
     35      -5.4886      2.00000
     36      -5.4886      2.00000
     37      -5.3824      2.00000
     38      -5.3824      2.00000
     39      -5.0745      2.00000
     40      -5.0745      2.00000
     41      -4.9086      2.00000
     42      -4.9086      2.00000
     43      -4.8763      2.00000
     44      -4.8763      2.00000
     45       2.1776      2.00000
     46       2.1776      2.00000
     47       2.3061      2.00000
     48       2.3061      2.00000
     49       2.5382      2.00000
     50       2.5382      2.00000
     51       2.6951      2.00000
     52       2.6951      2.00000
     53       2.9615      2.00000
     54       2.9615      2.00000
     55       3.1242      2.00000
     56       3.1242      2.00000
     57       3.2667      2.00000
     58       3.2667      2.00000
     59       3.6076      2.00000
     60       3.6076      2.00000
     61       3.8687      2.00000
     62       3.8687      2.00000
     63       3.8714      2.00000
     64       3.8714      2.00000
     65       4.1078      2.00000
     66       4.1078      2.00000
     67       4.1777      2.00000
     68       4.1777      2.00000
     69       4.3792      2.00000
     70       4.3792      2.00000
     71       4.4700      2.00000
     72       4.4700      2.00000
     73       4.7005      2.00000
     74       4.7005      2.00000
     75       4.7642      2.00000
     76       4.7642      2.00000
     77       5.0520      2.00000
     78       5.0520      2.00000
     79       5.1639      2.00000
     80       5.1639      2.00000
     81       7.2128      1.30548
     82       7.2128      1.30545
     83       7.2447      1.04118
     84       7.2447      1.04115
     85       7.3324      0.36145
     86       7.3324      0.36144
     87       7.3330      0.35745
     88       7.3330      0.35743
     89       7.3577      0.21660
     90       7.3577      0.21659
     91       7.3702      0.15717
     92       7.3702      0.15715
     93       7.3842      0.09987
     94       7.3842      0.09986
     95       7.4052      0.03143
     96       7.4052      0.03143
     97       7.4569     -0.05708
     98       7.4569     -0.05708
     99       7.4729     -0.06675
    100       7.4729     -0.06675
    101       7.4790     -0.06886
    102       7.4792     -0.06890
    103       7.4989     -0.07077
    104       7.5068     -0.06985

 k-point    26 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.6666      2.00000
      2     -27.6666      2.00000
      3     -27.6643      2.00000
      4     -27.6643      2.00000
      5     -27.6173      2.00000
      6     -27.6173      2.00000
      7     -27.6106      2.00000
      8     -27.6106      2.00000
      9     -11.0176      2.00000
     10     -11.0176      2.00000
     11     -10.9385      2.00000
     12     -10.9385      2.00000
     13     -10.7691      2.00000
     14     -10.7691      2.00000
     15     -10.7233      2.00000
     16     -10.7233      2.00000
     17     -10.6022      2.00000
     18     -10.6022      2.00000
     19     -10.4415      2.00000
     20     -10.4415      2.00000
     21     -10.4223      2.00000
     22     -10.4223      2.00000
     23     -10.3836      2.00000
     24     -10.3836      2.00000
     25     -10.3804      2.00000
     26     -10.3804      2.00000
     27     -10.3692      2.00000
     28     -10.3692      2.00000
     29     -10.3303      2.00000
     30     -10.3303      2.00000
     31     -10.3057      2.00000
     32     -10.3057      2.00000
     33      -5.7893      2.00000
     34      -5.7893      2.00000
     35      -5.6604      2.00000
     36      -5.6604      2.00000
     37      -5.3277      2.00000
     38      -5.3277      2.00000
     39      -5.2178      2.00000
     40      -5.2178      2.00000
     41      -4.9396      2.00000
     42      -4.9396      2.00000
     43      -4.8281      2.00000
     44      -4.8281      2.00000
     45       2.2138      2.00000
     46       2.2138      2.00000
     47       2.3965      2.00000
     48       2.3965      2.00000
     49       2.6963      2.00000
     50       2.6963      2.00000
     51       3.0993      2.00000
     52       3.0993      2.00000
     53       3.2077      2.00000
     54       3.2077      2.00000
     55       3.2193      2.00000
     56       3.2193      2.00000
     57       3.2953      2.00000
     58       3.2953      2.00000
     59       3.4464      2.00000
     60       3.4464      2.00000
     61       3.6370      2.00000
     62       3.6370      2.00000
     63       3.7376      2.00000
     64       3.7376      2.00000
     65       4.0458      2.00000
     66       4.0458      2.00000
     67       4.1266      2.00000
     68       4.1266      2.00000
     69       4.5051      2.00000
     70       4.5051      2.00000
     71       4.6635      2.00000
     72       4.6635      2.00000
     73       4.8954      2.00000
     74       4.8954      2.00000
     75       5.1106      2.00000
     76       5.1106      2.00000
     77       5.2405      2.00000
     78       5.2405      2.00000
     79       5.3878      2.00000
     80       5.3878      2.00000
     81       7.0425      2.05684
     82       7.0425      2.05684
     83       7.2061      1.35833
     84       7.2061      1.35833
     85       7.3072      0.53428
     86       7.3072      0.53428
     87       7.3102      0.51178
     88       7.3102      0.51178
     89       7.3354      0.34240
     90       7.3354      0.34240
     91       7.3573      0.21857
     92       7.3573      0.21856
     93       7.4142      0.00862
     94       7.4142      0.00862
     95       7.4157      0.00508
     96       7.4157      0.00507
     97       7.4337     -0.02963
     98       7.4337     -0.02964
     99       7.4353     -0.03207
    100       7.4353     -0.03208
    101       7.4574     -0.05747
    102       7.4574     -0.05747
    103       7.5044     -0.07022
    104       7.5044     -0.07021

 k-point    27 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.6630      2.00000
      2     -27.6630      2.00000
      3     -27.6607      2.00000
      4     -27.6607      2.00000
      5     -27.6137      2.00000
      6     -27.6137      2.00000
      7     -27.6075      2.00000
      8     -27.6075      2.00000
      9     -10.9818      2.00000
     10     -10.9818      2.00000
     11     -10.9113      2.00000
     12     -10.9113      2.00000
     13     -10.7610      2.00000
     14     -10.7610      2.00000
     15     -10.7357      2.00000
     16     -10.7357      2.00000
     17     -10.5928      2.00000
     18     -10.5928      2.00000
     19     -10.4803      2.00000
     20     -10.4803      2.00000
     21     -10.4551      2.00000
     22     -10.4551      2.00000
     23     -10.4393      2.00000
     24     -10.4393      2.00000
     25     -10.4113      2.00000
     26     -10.4113      2.00000
     27     -10.3847      2.00000
     28     -10.3847      2.00000
     29     -10.3755      2.00000
     30     -10.3755      2.00000
     31     -10.3682      2.00000
     32     -10.3682      2.00000
     33      -5.7143      2.00000
     34      -5.7143      2.00000
     35      -5.5746      2.00000
     36      -5.5746      2.00000
     37      -5.2718      2.00000
     38      -5.2718      2.00000
     39      -5.1951      2.00000
     40      -5.1951      2.00000
     41      -5.0133      2.00000
     42      -5.0133      2.00000
     43      -4.9027      2.00000
     44      -4.9027      2.00000
     45       2.2057      2.00000
     46       2.2057      2.00000
     47       2.3969      2.00000
     48       2.3969      2.00000
     49       2.6802      2.00000
     50       2.6802      2.00000
     51       2.9428      2.00000
     52       2.9428      2.00000
     53       3.1468      2.00000
     54       3.1468      2.00000
     55       3.2755      2.00000
     56       3.2755      2.00000
     57       3.2935      2.00000
     58       3.2935      2.00000
     59       3.4491      2.00000
     60       3.4491      2.00000
     61       3.7334      2.00000
     62       3.7334      2.00000
     63       3.7348      2.00000
     64       3.7348      2.00000
     65       3.8748      2.00000
     66       3.8748      2.00000
     67       4.3487      2.00000
     68       4.3487      2.00000
     69       4.6515      2.00000
     70       4.6515      2.00000
     71       4.7115      2.00000
     72       4.7115      2.00000
     73       4.7270      2.00000
     74       4.7270      2.00000
     75       4.8755      2.00000
     76       4.8755      2.00000
     77       5.1755      2.00000
     78       5.1755      2.00000
     79       5.4489      2.00000
     80       5.4489      2.00000
     81       7.0940      1.96840
     82       7.0940      1.96839
     83       7.2427      1.05790
     84       7.2427      1.05790
     85       7.3024      0.56968
     86       7.3024      0.56967
     87       7.3139      0.48533
     88       7.3139      0.48532
     89       7.3348      0.34642
     90       7.3348      0.34642
     91       7.3606      0.20209
     92       7.3606      0.20209
     93       7.3993      0.04862
     94       7.3993      0.04862
     95       7.4189     -0.00209
     96       7.4189     -0.00209
     97       7.4355     -0.03235
     98       7.4355     -0.03235
     99       7.4365     -0.03383
    100       7.4365     -0.03384
    101       7.4574     -0.05743
    102       7.4574     -0.05743
    103       7.4805     -0.06926
    104       7.4806     -0.06927

 k-point    28 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.6535      2.00000
      2     -27.6535      2.00000
      3     -27.6518      2.00000
      4     -27.6518      2.00000
      5     -27.6045      2.00000
      6     -27.6045      2.00000
      7     -27.5999      2.00000
      8     -27.5999      2.00000
      9     -10.8970      2.00000
     10     -10.8970      2.00000
     11     -10.8780      2.00000
     12     -10.8780      2.00000
     13     -10.8172      2.00000
     14     -10.8172      2.00000
     15     -10.8072      2.00000
     16     -10.8072      2.00000
     17     -10.6074      2.00000
     18     -10.6074      2.00000
     19     -10.5993      2.00000
     20     -10.5993      2.00000
     21     -10.5560      2.00000
     22     -10.5560      2.00000
     23     -10.5527      2.00000
     24     -10.5527      2.00000
     25     -10.4654      2.00000
     26     -10.4654      2.00000
     27     -10.4279      2.00000
     28     -10.4279      2.00000
     29     -10.3855      2.00000
     30     -10.3855      2.00000
     31     -10.3582      2.00000
     32     -10.3582      2.00000
     33      -5.5987      2.00000
     34      -5.5987      2.00000
     35      -5.4466      2.00000
     36      -5.4466      2.00000
     37      -5.2090      2.00000
     38      -5.2090      2.00000
     39      -5.1558      2.00000
     40      -5.1558      2.00000
     41      -5.0759      2.00000
     42      -5.0759      2.00000
     43      -5.0345      2.00000
     44      -5.0345      2.00000
     45       2.1887      2.00000
     46       2.1887      2.00000
     47       2.3453      2.00000
     48       2.3453      2.00000
     49       2.5528      2.00000
     50       2.5528      2.00000
     51       2.8879      2.00000
     52       2.8879      2.00000
     53       3.0306      2.00000
     54       3.0306      2.00000
     55       3.2313      2.00000
     56       3.2313      2.00000
     57       3.3374      2.00000
     58       3.3374      2.00000
     59       3.5069      2.00000
     60       3.5069      2.00000
     61       3.6933      2.00000
     62       3.6933      2.00000
     63       3.7510      2.00000
     64       3.7510      2.00000
     65       4.0361      2.00000
     66       4.0361      2.00000
     67       4.3738      2.00000
     68       4.3738      2.00000
     69       4.4555      2.00000
     70       4.4555      2.00000
     71       4.6823      2.00000
     72       4.6823      2.00000
     73       4.7454      2.00000
     74       4.7454      2.00000
     75       4.8045      2.00000
     76       4.8045      2.00000
     77       5.0100      2.00000
     78       5.0100      2.00000
     79       5.4633      2.00000
     80       5.4633      2.00000
     81       7.1531      1.72055
     82       7.1531      1.72054
     83       7.2872      0.68785
     84       7.2872      0.68785
     85       7.2893      0.67094
     86       7.2893      0.67093
     87       7.3159      0.47112
     88       7.3159      0.47112
     89       7.3647      0.18225
     90       7.3647      0.18225
     91       7.3652      0.18026
     92       7.3652      0.18025
     93       7.3877      0.08693
     94       7.3877      0.08693
     95       7.4220     -0.00849
     96       7.4220     -0.00849
     97       7.4296     -0.02279
     98       7.4296     -0.02279
     99       7.4314     -0.02585
    100       7.4314     -0.02585
    101       7.4604     -0.05972
    102       7.4604     -0.05974
    103       7.4641     -0.06224
    104       7.4644     -0.06242

 k-point    29 :       0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.6440      2.00000
      2     -27.6440      2.00000
      3     -27.6431      2.00000
      4     -27.6431      2.00000
      5     -27.5952      2.00000
      6     -27.5952      2.00000
      7     -27.5926      2.00000
      8     -27.5926      2.00000
      9     -11.0066      2.00000
     10     -11.0066      2.00000
     11     -10.9867      2.00000
     12     -10.9867      2.00000
     13     -10.8558      2.00000
     14     -10.8558      2.00000
     15     -10.8407      2.00000
     16     -10.8407      2.00000
     17     -10.6818      2.00000
     18     -10.6818      2.00000
     19     -10.6520      2.00000
     20     -10.6520      2.00000
     21     -10.5473      2.00000
     22     -10.5473      2.00000
     23     -10.5406      2.00000
     24     -10.5406      2.00000
     25     -10.4578      2.00000
     26     -10.4578      2.00000
     27     -10.4416      2.00000
     28     -10.4416      2.00000
     29     -10.3692      2.00000
     30     -10.3692      2.00000
     31     -10.3539      2.00000
     32     -10.3539      2.00000
     33      -5.5834      2.00000
     34      -5.5834      2.00000
     35      -5.5250      2.00000
     36      -5.5250      2.00000
     37      -5.2555      2.00000
     38      -5.2555      2.00000
     39      -5.2405      2.00000
     40      -5.2405      2.00000
     41      -4.9374      2.00000
     42      -4.9374      2.00000
     43      -4.9107      2.00000
     44      -4.9107      2.00000
     45       2.2376      2.00000
     46       2.2376      2.00000
     47       2.2445      2.00000
     48       2.2445      2.00000
     49       2.4680      2.00000
     50       2.4680      2.00000
     51       2.8227      2.00000
     52       2.8228      2.00000
     53       3.0044      2.00000
     54       3.0044      2.00000
     55       3.1269      2.00000
     56       3.1269      2.00000
     57       3.2260      2.00000
     58       3.2260      2.00000
     59       3.4964      2.00000
     60       3.4964      2.00000
     61       3.7787      2.00000
     62       3.7787      2.00000
     63       3.7858      2.00000
     64       3.7858      2.00000
     65       4.1644      2.00000
     66       4.1644      2.00000
     67       4.2787      2.00000
     68       4.2787      2.00000
     69       4.3080      2.00000
     70       4.3080      2.00000
     71       4.5156      2.00000
     72       4.5156      2.00000
     73       4.7844      2.00000
     74       4.7844      2.00000
     75       4.7932      2.00000
     76       4.7932      2.00000
     77       5.0636      2.00000
     78       5.0636      2.00000
     79       5.4258      2.00000
     80       5.4258      2.00000
     81       7.1723      1.60286
     82       7.1723      1.60286
     83       7.2701      0.82694
     84       7.2701      0.82693
     85       7.3218      0.43088
     86       7.3218      0.43087
     87       7.3259      0.40322
     88       7.3259      0.40321
     89       7.3679      0.16750
     90       7.3679      0.16750
     91       7.3740      0.14040
     92       7.3740      0.14040
     93       7.3958      0.05942
     94       7.3958      0.05942
     95       7.4026      0.03887
     96       7.4026      0.03887
     97       7.4420     -0.04145
     98       7.4420     -0.04145
     99       7.4452     -0.04540
    100       7.4452     -0.04540
    101       7.4761     -0.06798
    102       7.4824     -0.06969
    103       7.4838     -0.06996
    104       7.4856     -0.07027

 k-point    30 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.6398      2.00000
      2     -27.6398      2.00000
      3     -27.6398      2.00000
      4     -27.6398      2.00000
      5     -27.5904      2.00000
      6     -27.5904      2.00000
      7     -27.5904      2.00000
      8     -27.5904      2.00000
      9     -11.0668      2.00000
     10     -11.0668      2.00000
     11     -11.0668      2.00000
     12     -11.0668      2.00000
     13     -10.8889      2.00000
     14     -10.8889      2.00000
     15     -10.8889      2.00000
     16     -10.8889      2.00000
     17     -10.6432      2.00000
     18     -10.6432      2.00000
     19     -10.6432      2.00000
     20     -10.6432      2.00000
     21     -10.5280      2.00000
     22     -10.5280      2.00000
     23     -10.5280      2.00000
     24     -10.5280      2.00000
     25     -10.4518      2.00000
     26     -10.4518      2.00000
     27     -10.4518      2.00000
     28     -10.4518      2.00000
     29     -10.3578      2.00000
     30     -10.3578      2.00000
     31     -10.3578      2.00000
     32     -10.3578      2.00000
     33      -5.6029      2.00000
     34      -5.6029      2.00000
     35      -5.6029      2.00000
     36      -5.6029      2.00000
     37      -5.2708      2.00000
     38      -5.2708      2.00000
     39      -5.2708      2.00000
     40      -5.2708      2.00000
     41      -4.8491      2.00000
     42      -4.8491      2.00000
     43      -4.8491      2.00000
     44      -4.8491      2.00000
     45       2.2127      2.00000
     46       2.2127      2.00000
     47       2.2127      2.00000
     48       2.2127      2.00000
     49       2.7286      2.00000
     50       2.7286      2.00000
     51       2.7286      2.00000
     52       2.7286      2.00000
     53       2.8453      2.00000
     54       2.8453      2.00000
     55       2.8453      2.00000
     56       2.8453      2.00000
     57       3.4347      2.00000
     58       3.4347      2.00000
     59       3.4347      2.00000
     60       3.4347      2.00000
     61       3.8472      2.00000
     62       3.8472      2.00000
     63       3.8472      2.00000
     64       3.8472      2.00000
     65       4.0577      2.00000
     66       4.0577      2.00000
     67       4.0577      2.00000
     68       4.0577      2.00000
     69       4.4838      2.00000
     70       4.4838      2.00000
     71       4.4838      2.00000
     72       4.4838      2.00000
     73       4.7422      2.00000
     74       4.7422      2.00000
     75       4.7422      2.00000
     76       4.7422      2.00000
     77       5.2878      2.00000
     78       5.2878      2.00000
     79       5.2878      2.00000
     80       5.2878      2.00000
     81       7.2202      1.24597
     82       7.2202      1.24596
     83       7.2202      1.24593
     84       7.2202      1.24591
     85       7.3339      0.35174
     86       7.3339      0.35172
     87       7.3339      0.35172
     88       7.3339      0.35170
     89       7.3681      0.16677
     90       7.3681      0.16677
     91       7.3681      0.16676
     92       7.3681      0.16675
     93       7.3977      0.05332
     94       7.3977      0.05332
     95       7.3977      0.05331
     96       7.3977      0.05331
     97       7.4619     -0.06083
     98       7.4619     -0.06083
     99       7.4619     -0.06083
    100       7.4620     -0.06084
    101       7.4938     -0.07091
    102       7.4942     -0.07092
    103       7.4957     -0.07091
    104       7.4983     -0.07081


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


 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
 23.312 -17.254   0.021   0.003  -0.000  -0.012  -0.002   0.000
-17.254   8.658  -0.010  -0.001   0.000   0.008   0.001  -0.000
  0.021  -0.010  12.119   0.000   0.000  -5.973  -0.001  -0.000
  0.003  -0.001   0.000  12.123   0.000  -0.001  -5.980  -0.000
 -0.000   0.000   0.000   0.000  12.129  -0.000  -0.000  -5.981
 -0.012   0.008  -5.973  -0.001  -0.000  14.238   0.001  -0.000
 -0.002   0.001  -0.001  -5.980  -0.000   0.001  14.248  -0.000
  0.000  -0.000  -0.000  -0.000  -5.981  -0.000  -0.000  14.247
  0.000  -0.000  -0.000  -0.000   0.007  -0.000  -0.000  -0.004
 -0.000   0.000   0.000   0.008  -0.000  -0.000  -0.004  -0.000
  0.000   0.000  -0.003   0.003   0.000   0.002  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.004  -0.001  -0.006  -0.000  -0.000   0.003   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.014   0.000   0.000   0.007
 -0.000  -0.000  -0.000  -0.015   0.000   0.001   0.008   0.000
 -0.001  -0.001   0.006  -0.005  -0.000  -0.003   0.003  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.007   0.002   0.011   0.000   0.000  -0.006  -0.000   0.000
 -0.002   0.001  -0.001   0.003  -0.000   0.001  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.006   0.000   0.000  -0.002
 -0.000   0.000   0.002   0.000   0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.004   0.004   0.000   0.001  -0.004  -0.000
 -0.000   0.000   0.000  -0.000   0.002  -0.000   0.000  -0.001
  0.002  -0.001   0.001  -0.002  -0.000  -0.000   0.002   0.000
  0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000   0.001
 -0.002   0.001  -0.001   0.003  -0.000   0.001  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.006   0.000   0.000  -0.002
 -0.000   0.000   0.002   0.000   0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004   0.000   0.001  -0.004  -0.000
 -0.000   0.000   0.000  -0.000   0.002  -0.000   0.000  -0.001
  0.002  -0.001   0.001  -0.002  -0.000  -0.000   0.002   0.000
  0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.962  -0.107   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.002  -0.001   0.000   0.001   0.000   0.000   0.001
 -0.107   0.623  -0.001  -0.003   0.000   0.001   0.001  -0.000   0.000   0.034   0.001   0.000   0.026  -0.000   0.006   0.001
  0.001  -0.001   2.027   0.002   0.000  -0.019  -0.002   0.000   0.000  -0.011   0.008   0.000  -0.021  -0.000  -0.001   0.001
  0.000  -0.003   0.002   2.029  -0.000  -0.002  -0.019   0.000   0.000   0.006  -0.008   0.000   0.013  -0.000  -0.001  -0.001
  0.000   0.000   0.000  -0.000   2.026  -0.000   0.000  -0.018  -0.032   0.000   0.000   0.022   0.000  -0.005  -0.000   0.000
 -0.000   0.001  -0.019  -0.002  -0.000   0.008   0.001   0.000   0.000   0.005  -0.003   0.000   0.008   0.000   0.001  -0.001
  0.000   0.001  -0.002  -0.019   0.000   0.001   0.008  -0.000  -0.000  -0.004   0.002  -0.000  -0.005  -0.000  -0.001   0.000
  0.000  -0.000   0.000   0.000  -0.018   0.000  -0.000   0.008   0.011  -0.000   0.000  -0.008   0.000   0.002  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.032   0.000  -0.000   0.011   0.415  -0.000  -0.000   0.174   0.000   0.064   0.000  -0.000
 -0.002   0.034  -0.011   0.006   0.000   0.005  -0.004  -0.000  -0.000   0.378  -0.084   0.000   0.081   0.000   0.058  -0.015
 -0.001   0.001   0.008  -0.008   0.000  -0.003   0.002   0.000  -0.000  -0.084   0.422   0.000  -0.001   0.000  -0.015   0.063
  0.000   0.000   0.000   0.000   0.022   0.000  -0.000  -0.008   0.174   0.000   0.000   0.412  -0.000   0.030   0.000   0.000
  0.001   0.026  -0.021   0.013   0.000   0.008  -0.005   0.000  -0.000   0.081  -0.001  -0.000   0.366  -0.000   0.016   0.001
  0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.000   0.002   0.064   0.000   0.000   0.030  -0.000   0.010  -0.000  -0.000
  0.000   0.006  -0.001  -0.001  -0.000   0.001  -0.001  -0.000   0.000   0.058  -0.015   0.000   0.016  -0.000   0.009  -0.003
  0.001   0.001   0.001  -0.001   0.000  -0.001   0.000  -0.000  -0.000  -0.015   0.063  -0.000   0.001  -0.000  -0.003   0.010
 -0.000   0.000   0.000   0.000   0.003   0.000   0.000  -0.001   0.030   0.000   0.000   0.064  -0.000   0.006  -0.000   0.000
  0.001   0.004  -0.002   0.002  -0.000   0.001  -0.001  -0.000  -0.000   0.016   0.001   0.000   0.054  -0.000   0.003   0.000
  0.022  -0.215   0.004   0.091  -0.000  -0.015  -0.051   0.000  -0.000  -0.012   0.338  -0.000   0.228  -0.000  -0.001   0.053
  0.000  -0.000  -0.000  -0.000   0.160   0.000   0.000  -0.085  -0.122  -0.000  -0.000   0.077  -0.000  -0.017  -0.000   0.000
  0.002   0.100   0.007  -0.054   0.000  -0.000   0.032   0.000   0.000   0.159   0.227  -0.000   0.265   0.000   0.025   0.034
  0.009  -0.078  -0.082   0.007   0.000   0.041   0.001   0.000   0.000   0.163  -0.377   0.000  -0.143   0.000   0.023  -0.059
 -0.000   0.000   0.000   0.000   0.038   0.000   0.000  -0.012   0.226  -0.000   0.000   0.228   0.000   0.038   0.000   0.000
 -0.013   0.163   0.067   0.002  -0.000  -0.042  -0.010   0.000  -0.000   0.113  -0.012   0.000   0.145   0.000   0.018  -0.001
  0.000   0.000   0.000   0.000  -0.040   0.000  -0.000   0.012   0.216   0.000   0.000   0.202   0.000   0.033   0.000   0.000
 -0.024   0.240  -0.012  -0.111   0.000   0.019   0.058  -0.000  -0.000   0.047  -0.368   0.000  -0.297   0.000   0.004  -0.059
  0.000   0.000  -0.000   0.000  -0.195   0.000   0.000   0.097   0.176  -0.000   0.000  -0.108   0.000   0.023  -0.000  -0.000
 -0.002  -0.110  -0.004   0.068  -0.000  -0.001  -0.037   0.000   0.000  -0.200  -0.279  -0.000  -0.283  -0.000  -0.030  -0.041
 -0.009   0.071   0.101  -0.011  -0.000  -0.048  -0.000   0.000  -0.000  -0.202   0.415  -0.000   0.165   0.000  -0.027   0.066
  0.000  -0.000  -0.000   0.000  -0.041   0.000   0.000   0.012  -0.254   0.000   0.000  -0.270   0.000  -0.043   0.000   0.000
  0.014  -0.186  -0.086  -0.008  -0.000   0.050   0.013  -0.000  -0.000  -0.138   0.009   0.000  -0.159  -0.000  -0.021   0.001
  0.000   0.000   0.000   0.000   0.043   0.000  -0.000  -0.012  -0.259  -0.000   0.000  -0.229  -0.000  -0.039  -0.000   0.000


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


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0651: real time      0.0666
    FORLOC:  cpu time      0.0070: real time      0.0076
    FORNL :  cpu time      0.6646: real time      0.6670
    STRESS:  cpu time      1.0922: real time      1.0997
    FORCOR:  cpu time      0.0081: real time      0.0113
    FORHAR:  cpu time      0.0026: real time      0.0035
    MIXING:  cpu time      0.0018: real time      0.0018
    OFIELD:  cpu time      0.0002: real time      0.0005

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   615.34246   615.34246   615.34246
  Ewald   -3458.52911 -3691.87654 -3600.51125    -0.00000    -0.00002    -0.00000
  Hartree   552.14509   451.65829   495.68888    -0.00000     0.00000    -0.00000
  E(xc)    -689.43646  -690.22864  -690.09546    -0.00000     0.00000    -0.00000
  Local    -671.81138  -338.96886  -473.81037    -0.00000     0.00001     0.00000
  n-local  1394.85713  1396.66484  1396.11063    -0.47613     0.00042     0.00038
  augment  -369.25043  -367.35231  -366.54338    -0.00000    -0.00000    -0.00000
  Kinetic  2622.83281  2621.89468  2620.57429     1.08167    -0.00108    -0.00136
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.84990    -2.86607    -3.24419     0.00000     0.00000     0.00000
  in kB     -13.25071    -9.86451   -11.16595     0.00000     0.00000     0.00000
  external pressure =      -11.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      465.50
      direct lattice vectors                 reciprocal lattice vectors
     4.039472103  0.000000000  0.000000000     0.247557100  0.000000000  0.000000000
     0.000000000  7.455473900  0.000000000     0.000000000  0.134129636  0.000000000
     0.000000000  0.000000000 15.456858635     0.000000000  0.000000000  0.064696199

  length of vectors
     4.039472103  7.455473900 15.456858635     0.247557100  0.134129636  0.064696199


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.158E-13 -.303E+02 -.800E+01   -.610E-14 0.293E+02 0.792E+01   0.969E-17 0.102E+01 0.679E-01   0.376E-12 -.409E-02 0.424E-02
   0.887E-13 0.303E+02 0.800E+01   0.246E-13 -.293E+02 -.792E+01   -.537E-17 -.102E+01 -.679E-01   -.170E-12 0.409E-02 -.424E-02
   -.437E-14 -.303E+02 0.800E+01   0.195E-13 0.293E+02 -.792E+01   0.159E-16 0.102E+01 -.679E-01   0.372E-12 -.409E-02 -.424E-02
   0.516E-13 0.303E+02 -.800E+01   0.110E-13 -.293E+02 0.792E+01   -.131E-16 -.102E+01 0.679E-01   -.207E-12 0.409E-02 0.424E-02
   -.120E-13 -.109E+00 -.134E+01   -.103E-13 -.244E+00 0.119E+01   0.745E-18 0.318E+00 0.112E+00   -.132E-12 -.899E-03 -.685E-02
   0.493E-13 0.109E+00 0.134E+01   -.422E-13 0.244E+00 -.119E+01   -.190E-18 -.318E+00 -.112E+00   0.136E-12 0.899E-03 0.685E-02
   0.268E-13 -.109E+00 0.134E+01   -.310E-13 -.244E+00 -.119E+01   -.605E-17 0.318E+00 -.112E+00   0.516E-12 -.899E-03 0.685E-02
   0.771E-13 0.109E+00 -.134E+01   0.487E-13 0.244E+00 0.119E+01   -.206E-17 -.318E+00 0.112E+00   -.480E-12 0.899E-03 -.685E-02
   -.596E-14 0.485E+01 -.129E+02   -.132E-13 -.437E+01 0.132E+02   -.127E-17 -.461E+00 -.267E+00   0.268E-12 -.121E-02 0.592E-02
   -.117E-13 -.485E+01 0.129E+02   0.195E-14 0.437E+01 -.132E+02   -.220E-17 0.461E+00 0.267E+00   -.158E-12 0.121E-02 -.592E-02
   -.251E-13 0.485E+01 0.129E+02   0.315E-13 -.437E+01 -.132E+02   0.514E-17 -.461E+00 0.267E+00   0.156E-12 -.121E-02 -.592E-02
   -.441E-13 -.485E+01 -.129E+02   0.286E-13 0.437E+01 0.132E+02   -.102E-17 0.461E+00 -.267E+00   -.116E-12 0.121E-02 0.592E-02
   -.211E-13 0.152E+02 0.696E+00   -.680E-14 -.156E+02 -.241E+00   -.233E-17 0.390E+00 -.466E+00   0.463E-12 0.298E-03 -.890E-02
   -.339E-13 -.152E+02 -.696E+00   -.146E-13 0.156E+02 0.241E+00   0.242E-17 -.390E+00 0.466E+00   -.499E-12 -.298E-03 0.890E-02
   -.188E-13 0.152E+02 -.696E+00   0.827E-14 -.156E+02 0.241E+00   0.283E-17 0.390E+00 0.466E+00   0.245E-12 0.298E-03 0.890E-02
   -.922E-14 -.152E+02 0.696E+00   0.131E-13 0.156E+02 -.241E+00   0.115E-17 -.390E+00 -.466E+00   -.315E-12 -.298E-03 -.890E-02
   -.548E-14 -.206E+02 -.988E+01   0.124E-13 0.197E+02 0.917E+01   0.774E-17 0.906E+00 0.677E+00   0.452E-12 0.266E-02 0.116E-01
   0.383E-14 0.206E+02 0.988E+01   -.102E-14 -.197E+02 -.917E+01   -.835E-17 -.906E+00 -.677E+00   -.401E-12 -.266E-02 -.116E-01
   -.255E-13 -.206E+02 0.988E+01   -.101E-13 0.197E+02 -.917E+01   0.632E-18 0.906E+00 -.677E+00   -.512E-14 0.266E-02 -.116E-01
   -.330E-14 0.206E+02 -.988E+01   0.115E-13 -.197E+02 0.917E+01   -.174E-18 -.906E+00 0.677E+00   0.158E-13 -.266E-02 0.116E-01
 -----------------------------------------------------------------------------------------------
   0.925E-13 0.268E-02 -.188E-02   0.761E-13 -.533E-13 -.657E-13   0.412E-17 0.222E-15 0.222E-15   0.518E-12 0.615E-08 -.790E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.00987      1.93355      0.66175        -0.000000     -0.059059     -0.011568
      3.02960      5.52192     14.79510         0.000000      0.059059      0.011568
      1.00987      5.66129      7.06667         0.000000     -0.059059      0.011568
      3.02960      1.79418      8.39018        -0.000000      0.059059     -0.011568
      1.00987      1.02303     12.26193        -0.000000     -0.036096     -0.051966
      3.02960      6.43245      3.19493         0.000000      0.036096      0.051966
      1.00987      4.75076     10.92336         0.000000     -0.036096      0.051966
      3.02960      2.70471      4.53350         0.000000      0.036096     -0.051966
      1.00987      1.09911      3.40338        -0.000000      0.010468      0.010899
      3.02960      6.35637     12.05347        -0.000000     -0.010468     -0.010899
      1.00987      4.82685      4.32505         0.000000      0.010468     -0.010899
      3.02960      2.62863     11.13181         0.000000     -0.010468      0.010899
      1.00987      2.76175      6.67018        -0.000000     -0.018096     -0.019943
      3.02960      4.69373      8.78668        -0.000000      0.018096      0.019943
      1.00987      6.48948      1.05825        -0.000000     -0.018096      0.019943
      3.02960      0.96599     14.39860         0.000000      0.018096     -0.019943
      3.02960      3.64496      1.66171         0.000000     -0.001837     -0.026179
      1.00987      3.81051     13.79515         0.000000      0.001837      0.026179
      3.02960      7.37270      6.06672        -0.000000     -0.001837      0.026179
      1.00987      0.08278      9.39013         0.000000      0.001837     -0.026179
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.002676     -0.001877


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -136.78434734 eV

  energy  without entropy=     -136.60544480  energy(sigma->0) =     -136.72471316
 


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


    POTLOK:  cpu time      0.0115: real time      0.0124


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


 stress matrix after NEB project (eV)
     -3.84990      0.00000      0.00000
      0.00000     -2.86607      0.00000
      0.00000      0.00000     -3.24419
  FORCES: max atom, RMS     0.063273    0.043052
  FORCE total and by dimension    0.192535    0.059059
  Stress total and by dimension    5.793173    3.849902


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


    WAVPRE:  cpu time      0.0085: real time      0.0169
    FEWALD:  cpu time      0.0003: real time      0.0003
    GENKIN:  cpu time      0.0087: real time      0.0087
    ORTHCH:  cpu time      0.2118: real time      0.2132
     LOOP+:  cpu time    143.7267: real time    144.7261


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


    POTLOK:  cpu time      0.0077: real time      0.0077
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      2.5787: real time      2.5873
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0666: real time      0.0666
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6595: real time      2.6682

 eigenvalue-minimisations  :  7960
 total energy-change (2. order) :-0.1367651E+01  (-0.2226049E+01)
 number of electron     167.9999997 magnetization 
 augmentation part      -21.5144359 magnetization 

 Broyden mixing:
  rms(total) = 0.10378E+01    rms(broyden)= 0.10378E+01
  rms(prec ) = 0.11682E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1512.03143981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       199.09783226
  PAW double counting   =     13218.70412627   -12995.11016089
  entropy T*S    EENTRO =         0.12825915
  eigenvalues    EBANDS =      -668.56255057
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -138.15200736 eV

  energy without entropy =     -138.28026651  energy(sigma->0) =     -138.19476041


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




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


    POTLOK:  cpu time      0.0078: real time      0.0168
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.9392: real time      2.9441
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0663: real time      0.0663
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0199: real time      3.0338

 eigenvalue-minimisations  :  9696
 total energy-change (2. order) :-0.4177230E+01  (-0.6832150E+01)
 number of electron     167.9999966 magnetization 
 augmentation part      -15.1137261 magnetization 

 Broyden mixing:
  rms(total) = 0.27991E+01    rms(broyden)= 0.27990E+01
  rms(prec ) = 0.36109E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2309
  0.2309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1453.55992265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.90427984
  PAW double counting   =     13465.41696317   -13235.82933921
  entropy T*S    EENTRO =        -0.36712537
  eigenvalues    EBANDS =      -735.51601983
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -142.32923783 eV

  energy without entropy =     -141.96211246  energy(sigma->0) =     -142.20686270


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




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


    POTLOK:  cpu time      0.0095: real time      0.0176
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.2848: real time      3.3001
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0667: real time      0.0667
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3674: real time      3.3908

 eigenvalue-minimisations  : 11000
 total energy-change (2. order) : 0.1223016E+01  (-0.1304662E+02)
 number of electron     167.9999988 magnetization 
 augmentation part      -15.9410701 magnetization 

 Broyden mixing:
  rms(total) = 0.21566E+01    rms(broyden)= 0.21563E+01
  rms(prec ) = 0.27836E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2559
  0.3942  0.1176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.53904020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.96484682
  PAW double counting   =     13492.77530565   -13265.89295212
  entropy T*S    EENTRO =        -0.07127192
  eigenvalues    EBANDS =      -716.96503628
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -141.10622183 eV

  energy without entropy =     -141.03494991  energy(sigma->0) =     -141.08246452


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




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


    POTLOK:  cpu time      0.0078: real time      0.0163
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.0136: real time      3.0224
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0665: real time      0.0665
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0942: real time      3.1114

 eigenvalue-minimisations  : 10008
 total energy-change (2. order) : 0.4178118E+01  (-0.3892521E+01)
 number of electron     167.9999996 magnetization 
 augmentation part      -19.8840132 magnetization 

 Broyden mixing:
  rms(total) = 0.10176E+01    rms(broyden)= 0.10174E+01
  rms(prec ) = 0.13470E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4819
  1.0568  0.1643  0.2246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1486.09521598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       198.01911079
  PAW double counting   =     13546.66430549   -13323.07978061
  entropy T*S    EENTRO =         0.06218955
  eigenvalues    EBANDS =      -692.12063914
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.92810367 eV

  energy without entropy =     -136.99029322  energy(sigma->0) =     -136.94883352


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




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


    POTLOK:  cpu time      0.0087: real time      0.0160
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.9341: real time      2.9390
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0660: real time      0.0660
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0148: real time      3.0271

 eigenvalue-minimisations  :  9872
 total energy-change (2. order) :-0.1190527E+00  (-0.1170594E+01)
 number of electron     167.9999993 magnetization 
 augmentation part      -19.6604910 magnetization 

 Broyden mixing:
  rms(total) = 0.80828E+00    rms(broyden)= 0.80799E+00
  rms(prec ) = 0.10650E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4568
  1.1376  0.3072  0.1912  0.1912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1476.55933736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.78642034
  PAW double counting   =     13581.99681312   -13358.47020213
  entropy T*S    EENTRO =        -0.04091477
  eigenvalues    EBANDS =      -701.38186184
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -137.04715641 eV

  energy without entropy =     -137.00624165  energy(sigma->0) =     -137.03351816


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




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0087: real time      0.0174
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.0953: real time      3.1004
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0665: real time      0.0665
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1770: real time      3.1909

 eigenvalue-minimisations  : 10504
 total energy-change (2. order) : 0.7968207E-01  (-0.3046448E+00)
 number of electron     167.9999992 magnetization 
 augmentation part      -20.0080410 magnetization 

 Broyden mixing:
  rms(total) = 0.39560E+00    rms(broyden)= 0.39551E+00
  rms(prec ) = 0.50689E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4671
  1.1432  0.4091  0.4091  0.1870  0.1870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1476.09264483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.79626505
  PAW double counting   =     13568.47690505   -13345.34826563
  entropy T*S    EENTRO =        -0.03823780
  eigenvalues    EBANDS =      -701.38342242
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.96747435 eV

  energy without entropy =     -136.92923655  energy(sigma->0) =     -136.95472841


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




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0085: real time      0.0168
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      2.8674: real time      2.8724
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0660: real time      0.0660
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9483: real time      2.9616

 eigenvalue-minimisations  :  9568
 total energy-change (2. order) : 0.7680852E-01  (-0.5389565E-01)
 number of electron     167.9999994 magnetization 
 augmentation part      -19.9054382 magnetization 

 Broyden mixing:
  rms(total) = 0.23551E+00    rms(broyden)= 0.23545E+00
  rms(prec ) = 0.27824E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4524
  1.0602  0.4769  0.4769  0.1937  0.1937  0.3129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1473.75029293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.77064701
  PAW double counting   =     13548.00289635   -13324.71986669
  entropy T*S    EENTRO =        -0.04198148
  eigenvalues    EBANDS =      -703.77399432
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.89066582 eV

  energy without entropy =     -136.84868434  energy(sigma->0) =     -136.87667200


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




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0098: real time      0.0171
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.0381: real time      3.0431
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0670: real time      0.0670
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1213: real time      3.1336

 eigenvalue-minimisations  : 10296
 total energy-change (2. order) : 0.2191198E-01  (-0.5351268E-02)
 number of electron     167.9999993 magnetization 
 augmentation part      -19.8342848 magnetization 

 Broyden mixing:
  rms(total) = 0.19673E+00    rms(broyden)= 0.19672E+00
  rms(prec ) = 0.23320E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5103
  0.9114  0.7007  0.7007  0.4397  0.4397  0.1899  0.1899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1472.93307342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.77111877
  PAW double counting   =     13531.13045360   -13307.75587345
  entropy T*S    EENTRO =        -0.06568573
  eigenvalues    EBANDS =      -704.63761984
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.86875384 eV

  energy without entropy =     -136.80306811  energy(sigma->0) =     -136.84685860


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




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0080: real time      0.0158
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.0128: real time      3.0381
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0662: real time      0.0662
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0934: real time      3.1265

 eigenvalue-minimisations  :  9984
 total energy-change (2. order) : 0.2802612E-01  (-0.7722095E-02)
 number of electron     167.9999993 magnetization 
 augmentation part      -19.6794781 magnetization 

 Broyden mixing:
  rms(total) = 0.20364E+00    rms(broyden)= 0.20363E+00
  rms(prec ) = 0.25595E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7444
  1.6567  1.6567  0.6287  0.6287  0.1905  0.1905  0.5017  0.5017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1471.35950764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.77240042
  PAW double counting   =     13504.71923668   -13281.20610919
  entropy T*S    EENTRO =        -0.07911146
  eigenvalues    EBANDS =      -706.30956276
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.84072772 eV

  energy without entropy =     -136.76161626  energy(sigma->0) =     -136.81435723


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




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0079: real time      0.0170
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      2.8136: real time      2.8183
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0668: real time      0.0669
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8946: real time      2.9085

 eigenvalue-minimisations  :  9336
 total energy-change (2. order) :-0.1899170E-01  (-0.6643401E-01)
 number of electron     167.9999987 magnetization 
 augmentation part      -19.1775826 magnetization 

 Broyden mixing:
  rms(total) = 0.48377E+00    rms(broyden)= 0.48367E+00
  rms(prec ) = 0.64040E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6937
  1.6436  1.6436  0.5795  0.5795  0.5541  0.5541  0.1907  0.1907  0.3076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1467.74910611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.79489061
  PAW double counting   =     13425.47698213   -13201.68067108
  entropy T*S    EENTRO =        -0.17015159
  eigenvalues    EBANDS =      -710.15358960
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.85971941 eV

  energy without entropy =     -136.68956782  energy(sigma->0) =     -136.80300222


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




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0080: real time      0.0161
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.3130: real time      3.3179
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0661: real time      0.0661
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3935: real time      3.4066

 eigenvalue-minimisations  : 11248
 total energy-change (2. order) : 0.4672963E-01  (-0.1500838E-01)
 number of electron     167.9999990 magnetization 
 augmentation part      -19.3630890 magnetization 

 Broyden mixing:
  rms(total) = 0.17047E+00    rms(broyden)= 0.17044E+00
  rms(prec ) = 0.22475E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6862
  1.6348  1.6348  0.6328  0.6328  0.5542  0.5542  0.1906  0.1906  0.4187  0.4187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1467.87605532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.79315644
  PAW double counting   =     13425.99608766   -13202.29997821
  entropy T*S    EENTRO =        -0.14912053
  eigenvalues    EBANDS =      -709.89900606
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81298978 eV

  energy without entropy =     -136.66386925  energy(sigma->0) =     -136.76328294


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




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0156: real time      0.0169
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.1891: real time      3.1954
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0659: real time      0.0659
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.2773: real time      3.2849

 eigenvalue-minimisations  : 10832
 total energy-change (2. order) : 0.4226012E-02  (-0.4639136E-02)
 number of electron     167.9999990 magnetization 
 augmentation part      -19.3464416 magnetization 

 Broyden mixing:
  rms(total) = 0.49588E-01    rms(broyden)= 0.49527E-01
  rms(prec ) = 0.60465E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7436
  2.0478  1.4706  0.9101  0.9101  0.6095  0.6095  0.1907  0.1907  0.4406  0.4406
  0.3595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1467.18891394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.76657446
  PAW double counting   =     13424.71145930   -13200.89828201
  entropy T*S    EENTRO =        -0.14602467
  eigenvalues    EBANDS =      -710.67550313
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80876377 eV

  energy without entropy =     -136.66273909  energy(sigma->0) =     -136.76008888


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




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0081: real time      0.0159
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.5278: real time      3.5406
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0664: real time      0.0664
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.6086: real time      3.6292

 eigenvalue-minimisations  : 12112
 total energy-change (2. order) :-0.1445508E-02  (-0.3538336E-03)
 number of electron     167.9999990 magnetization 
 augmentation part      -19.3631080 magnetization 

 Broyden mixing:
  rms(total) = 0.64314E-01    rms(broyden)= 0.64313E-01
  rms(prec ) = 0.80770E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7825
  2.1615  1.4727  1.1737  1.1737  0.6127  0.6127  0.1906  0.1906  0.5107  0.5107
  0.3904  0.3904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1466.98603493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.74302295
  PAW double counting   =     13421.85799342   -13197.90818969
  entropy T*S    EENTRO =        -0.15166430
  eigenvalues    EBANDS =      -710.98726296
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81020928 eV

  energy without entropy =     -136.65854498  energy(sigma->0) =     -136.75965451


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




--------------------------------------- Iteration      2(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0076: real time      0.0161
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.2228: real time      3.2289
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0658: real time      0.0658
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3030: real time      3.3176

 eigenvalue-minimisations  : 11040
 total energy-change (2. order) : 0.1702022E-02  (-0.3761981E-03)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4036432 magnetization 

 Broyden mixing:
  rms(total) = 0.30127E-01    rms(broyden)= 0.30114E-01
  rms(prec ) = 0.36197E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8491
  2.6758  1.4734  1.4734  1.0210  0.6581  0.6581  0.6825  0.6825  0.1906  0.1906
  0.5523  0.3896  0.3896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1467.29001160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.72344474
  PAW double counting   =     13425.46153293   -13201.40541500
  entropy T*S    EENTRO =        -0.14345770
  eigenvalues    EBANDS =      -710.77652685
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80850725 eV

  energy without entropy =     -136.66504955  energy(sigma->0) =     -136.76068802


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




--------------------------------------- Iteration      2(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0085: real time      0.0164
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.9336: real time      2.9387
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0662: real time      0.0662
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0149: real time      3.0279

 eigenvalue-minimisations  :  9872
 total energy-change (2. order) : 0.1031752E-02  (-0.1340624E-03)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4396593 magnetization 

 Broyden mixing:
  rms(total) = 0.24343E-01    rms(broyden)= 0.24340E-01
  rms(prec ) = 0.30819E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9132
  2.9352  1.7341  1.7341  1.1324  1.1324  0.6402  0.6402  0.1906  0.1906  0.5812
  0.5812  0.5165  0.3875  0.3875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1467.65299754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69969822
  PAW double counting   =     13428.86926021   -13204.69578156
  entropy T*S    EENTRO =        -0.14135190
  eigenvalues    EBANDS =      -710.50822917
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80747550 eV

  energy without entropy =     -136.66612360  energy(sigma->0) =     -136.76035820


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




--------------------------------------- Iteration      2(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0082: real time      0.0161
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.9856: real time      2.9900
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0658: real time      0.0659
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0663: real time      3.0786

 eigenvalue-minimisations  : 10088
 total energy-change (2. order) : 0.5005868E-03  ( 0.5635813E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4687873 magnetization 

 Broyden mixing:
  rms(total) = 0.12241E-01    rms(broyden)= 0.12239E-01
  rms(prec ) = 0.15625E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9289
  3.0971  1.7943  1.7943  1.2515  1.2515  0.6415  0.6415  0.6370  0.6370  0.1906
  0.1906  0.5171  0.5171  0.3864  0.3864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1467.91314628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69157003
  PAW double counting   =     13429.81553289   -13205.61159720
  entropy T*S    EENTRO =        -0.13693821
  eigenvalues    EBANDS =      -710.27432237
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80697492 eV

  energy without entropy =     -136.67003670  energy(sigma->0) =     -136.76132884


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




--------------------------------------- Iteration      2(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0089: real time      0.0181
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      2.4179: real time      2.4211
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0669: real time      0.0669
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.5001: real time      2.5125

 eigenvalue-minimisations  :  7576
 total energy-change (2. order) : 0.1980100E-03  ( 0.1329499E-03)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4790039 magnetization 

 Broyden mixing:
  rms(total) = 0.83331E-02    rms(broyden)= 0.83283E-02
  rms(prec ) = 0.10412E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9623
  3.0817  1.9208  1.9208  1.3348  1.3348  0.8424  0.8424  0.6425  0.6425  0.1906
  0.1906  0.5640  0.5640  0.5488  0.3877  0.3877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1467.99741155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69052827
  PAW double counting   =     13428.96383615   -13204.75641809
  entropy T*S    EENTRO =        -0.13469980
  eigenvalues    EBANDS =      -710.19453812
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80677691 eV

  energy without entropy =     -136.67207710  energy(sigma->0) =     -136.76187697


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




--------------------------------------- Iteration      2(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0080: real time      0.0159
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.1765: real time      2.1829
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0647: real time      0.0661
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.2555: real time      2.2713

 eigenvalue-minimisations  :  6288
 total energy-change (2. order) : 0.1597912E-03  ( 0.1352193E-03)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4725063 magnetization 

 Broyden mixing:
  rms(total) = 0.49516E-02    rms(broyden)= 0.49505E-02
  rms(prec ) = 0.60974E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9818
  3.2083  1.7319  1.7319  1.5941  1.5941  1.0096  1.0096  0.6415  0.6415  0.1906
  0.1906  0.6420  0.6420  0.5437  0.5437  0.3876  0.3876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1467.96469233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69291357
  PAW double counting   =     13426.50220774   -13202.30200041
  entropy T*S    EENTRO =        -0.13630866
  eigenvalues    EBANDS =      -710.22066326
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80661711 eV

  energy without entropy =     -136.67030846  energy(sigma->0) =     -136.76118090


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




--------------------------------------- Iteration      2(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0091: real time      0.0184
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time      2.1089: real time      2.1265
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0677: real time      0.0677
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.1928: real time      2.2198

 eigenvalue-minimisations  :  5480
 total energy-change (2. order) : 0.1378719E-03  ( 0.1286125E-03)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4754066 magnetization 

 Broyden mixing:
  rms(total) = 0.50609E-02    rms(broyden)= 0.50595E-02
  rms(prec ) = 0.65084E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9723
  3.1478  1.7021  1.7021  1.7326  1.7326  1.1090  1.1090  0.6419  0.6419  0.1906
  0.1906  0.6542  0.6542  0.5188  0.5188  0.3877  0.3877  0.4788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.01310302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69166954
  PAW double counting   =     13425.33060546   -13201.11663030
  entropy T*S    EENTRO =        -0.13540541
  eigenvalues    EBANDS =      -710.18554173
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80647924 eV

  energy without entropy =     -136.67107383  energy(sigma->0) =     -136.76134410


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




--------------------------------------- Iteration      2(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0159: real time      0.0166
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.9180: real time      1.9326
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0668: real time      0.0668
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0073: real time      2.0227

 eigenvalue-minimisations  :  5240
 total energy-change (2. order) : 0.1177884E-03  ( 0.1117927E-03)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4732046 magnetization 

 Broyden mixing:
  rms(total) = 0.36364E-02    rms(broyden)= 0.36353E-02
  rms(prec ) = 0.45684E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9776
  3.1808  2.1129  1.8074  1.8074  1.3627  1.1509  1.1509  0.6429  0.6429  0.7696
  0.7696  0.1906  0.1906  0.5807  0.5554  0.5554  0.3877  0.3877  0.3277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.00346863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69113049
  PAW double counting   =     13425.07690518   -13200.85752655
  entropy T*S    EENTRO =        -0.13624648
  eigenvalues    EBANDS =      -710.19908169
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80636145 eV

  energy without entropy =     -136.67011497  energy(sigma->0) =     -136.76094596


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




--------------------------------------- Iteration      2(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0077: real time      0.0160
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      1.8878: real time      1.8928
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0668: real time      0.0668
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.9690: real time      1.9823

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.9622883E-04  ( 0.9592680E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4736467 magnetization 

 Broyden mixing:
  rms(total) = 0.40257E-02    rms(broyden)= 0.40255E-02
  rms(prec ) = 0.51765E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9808
  3.2454  1.9320  1.9320  1.8229  1.8229  1.1006  1.1006  0.8190  0.8190  0.6421
  0.6421  0.1906  0.1906  0.6009  0.6009  0.5403  0.5403  0.3877  0.3877  0.2979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.01295504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69049951
  PAW double counting   =     13425.00309911   -13200.77817191
  entropy T*S    EENTRO =        -0.13623852
  eigenvalues    EBANDS =      -710.19442461
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80626522 eV

  energy without entropy =     -136.67002671  energy(sigma->0) =     -136.76085239


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




--------------------------------------- Iteration      2(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0074: real time      0.0164
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.8306: real time      1.8454
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.0667: real time      0.0668
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.9115: real time      1.9353

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.8446956E-04  ( 0.8142285E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4737708 magnetization 

 Broyden mixing:
  rms(total) = 0.27721E-02    rms(broyden)= 0.27718E-02
  rms(prec ) = 0.35131E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9476
  3.2374  1.8630  1.8630  1.9089  1.9089  1.1030  1.1030  0.8292  0.8292  0.6417
  0.6417  0.1906  0.1906  0.6043  0.6043  0.5301  0.5301  0.3876  0.3876  0.3036
  0.2412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.01199187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69023181
  PAW double counting   =     13425.04751991   -13200.82154914
  entropy T*S    EENTRO =        -0.13608437
  eigenvalues    EBANDS =      -710.19623332
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80618076 eV

  energy without entropy =     -136.67009638  energy(sigma->0) =     -136.76081930


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




--------------------------------------- Iteration      2(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0076: real time      0.0172
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      1.7343: real time      1.7360
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0655: real time      0.0670
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.8142: real time      1.8270

 eigenvalue-minimisations  :  4456
 total energy-change (2. order) : 0.7141767E-04  ( 0.7061518E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4740669 magnetization 

 Broyden mixing:
  rms(total) = 0.24553E-02    rms(broyden)= 0.24552E-02
  rms(prec ) = 0.30708E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9357
  3.2103  1.8683  1.8683  1.8354  1.8354  1.1395  1.1395  0.6601  0.8441  0.8441
  0.6421  0.6421  0.1906  0.1906  0.6003  0.6003  0.5404  0.5404  0.3876  0.3876
  0.3319  0.2858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.01278838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69019662
  PAW double counting   =     13425.13040116   -13200.90451975
  entropy T*S    EENTRO =        -0.13604170
  eigenvalues    EBANDS =      -710.19528351
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80610934 eV

  energy without entropy =     -136.67006764  energy(sigma->0) =     -136.76076211


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




--------------------------------------- Iteration      2(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0161
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.7021: real time      1.7037
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0665: real time      0.0665
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7828: real time      1.7932

 eigenvalue-minimisations  :  4344
 total energy-change (2. order) : 0.6074278E-04  ( 0.6119497E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4739276 magnetization 

 Broyden mixing:
  rms(total) = 0.29233E-02    rms(broyden)= 0.29232E-02
  rms(prec ) = 0.37041E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9647
  3.4376  2.1082  2.1082  1.9141  1.9141  1.1216  1.1216  0.8939  0.8939  0.6012
  0.6012  0.6418  0.6418  0.1906  0.1906  0.6305  0.6305  0.5486  0.5486  0.3876
  0.3876  0.3566  0.3163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.01379883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69018526
  PAW double counting   =     13425.14148691   -13200.91529761
  entropy T*S    EENTRO =        -0.13607750
  eigenvalues    EBANDS =      -710.19447305
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80604859 eV

  energy without entropy =     -136.66997110  energy(sigma->0) =     -136.76068943


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




--------------------------------------- Iteration      2(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0074: real time      0.0160
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.7224: real time      1.7336
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0662: real time      0.0663
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.8028: real time      1.8226

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.5659851E-04  ( 0.5538167E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4741058 magnetization 

 Broyden mixing:
  rms(total) = 0.20680E-02    rms(broyden)= 0.20678E-02
  rms(prec ) = 0.25902E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9697
  2.9283  2.1773  2.1773  1.7016  1.7016  1.7002  1.3021  1.3021  0.8379  0.7700
  0.7700  0.6428  0.6428  0.1906  0.1906  0.6308  0.5546  0.5546  0.5157  0.5157
  0.3878  0.3878  0.3860  0.3035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.01051611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.68994902
  PAW double counting   =     13425.09291095   -13200.86552193
  entropy T*S    EENTRO =        -0.13601850
  eigenvalues    EBANDS =      -710.19872165
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80599200 eV

  energy without entropy =     -136.66997349  energy(sigma->0) =     -136.76065250


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




--------------------------------------- Iteration      2(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0084: real time      0.0180
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.8506: real time      1.8687
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0657: real time      0.0657
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.9314: real time      1.9592

 eigenvalue-minimisations  :  5008
 total energy-change (2. order) : 0.4940753E-04  ( 0.4778930E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4744969 magnetization 

 Broyden mixing:
  rms(total) = 0.14667E-02    rms(broyden)= 0.14660E-02
  rms(prec ) = 0.17568E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9752
  2.8368  2.8368  1.9655  1.9655  1.6823  1.6823  1.3277  1.3277  0.8523  0.8523
  0.8790  0.6422  0.6422  0.1906  0.1906  0.5802  0.5802  0.5546  0.5546  0.3876
  0.3876  0.3987  0.3987  0.3500  0.3127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.01147421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69043710
  PAW double counting   =     13425.00532936   -13200.78092679
  entropy T*S    EENTRO =        -0.13583204
  eigenvalues    EBANDS =      -710.19540223
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80594259 eV

  energy without entropy =     -136.67011055  energy(sigma->0) =     -136.76066524


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




--------------------------------------- Iteration      2(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0075: real time      0.0166
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time      1.6791: real time      1.6824
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0660: real time      0.0660
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7597: real time      1.7721

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) : 0.4500179E-04  ( 0.4429548E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4744986 magnetization 

 Broyden mixing:
  rms(total) = 0.91439E-03    rms(broyden)= 0.91425E-03
  rms(prec ) = 0.98246E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9667
  2.9882  2.9882  1.8710  1.8710  1.6704  1.6704  1.1827  1.1827  1.1726  0.8352
  0.8352  0.6420  0.6420  0.1906  0.1906  0.6287  0.6287  0.5848  0.5481  0.5481
  0.3877  0.3877  0.4178  0.4178  0.3377  0.3141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.01490459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69065403
  PAW double counting   =     13424.93040131   -13200.70721862
  entropy T*S    EENTRO =        -0.13588483
  eigenvalues    EBANDS =      -710.19087111
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80589759 eV

  energy without entropy =     -136.67001276  energy(sigma->0) =     -136.76060264


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




--------------------------------------- Iteration      2(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0163
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.6132: real time      1.6151
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0650: real time      0.0663
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6923: real time      1.7046

 eigenvalue-minimisations  :  4008
 total energy-change (2. order) : 0.4059869E-04  ( 0.4015364E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4748743 magnetization 

 Broyden mixing:
  rms(total) = 0.82431E-03    rms(broyden)= 0.82411E-03
  rms(prec ) = 0.87402E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9433
  2.8971  2.8971  1.8477  1.8477  1.7746  1.7746  1.2023  1.2023  1.1375  0.8363
  0.8363  0.6420  0.6420  0.2962  0.6466  0.6466  0.5929  0.5483  0.5483  0.1906
  0.1906  0.4207  0.4207  0.3877  0.3877  0.3391  0.3149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.01925317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69076740
  PAW double counting   =     13424.88347874   -13200.66147423
  entropy T*S    EENTRO =        -0.13581240
  eigenvalues    EBANDS =      -710.18548956
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80585699 eV

  energy without entropy =     -136.67004459  energy(sigma->0) =     -136.76058619


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




--------------------------------------- Iteration      2(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0183: real time      0.0187
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.6019: real time      1.6039
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0672: real time      0.0672
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6942: real time      1.6965

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) : 0.3670668E-04  ( 0.3666268E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4748142 magnetization 

 Broyden mixing:
  rms(total) = 0.87268E-03    rms(broyden)= 0.87260E-03
  rms(prec ) = 0.91705E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9125
  2.9172  2.9172  1.8434  1.8434  1.7553  1.7553  1.2326  1.2326  1.0755  0.8523
  0.8523  0.6421  0.6421  0.6477  0.6477  0.6011  0.5491  0.5491  0.1906  0.1906
  0.4196  0.4196  0.3877  0.3877  0.1723  0.1723  0.3404  0.3144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.01896319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69076539
  PAW double counting   =     13424.88630229   -13200.66425633
  entropy T*S    EENTRO =        -0.13581749
  eigenvalues    EBANDS =      -710.18577719
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80582028 eV

  energy without entropy =     -136.67000280  energy(sigma->0) =     -136.76054779


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




--------------------------------------- Iteration      2(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0072: real time      0.0182
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.5913: real time      1.5947
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0662: real time      0.0662
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6719: real time      1.6864

 eigenvalue-minimisations  :  3896
 total energy-change (2. order) : 0.3334344E-04  ( 0.3335286E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4749130 magnetization 

 Broyden mixing:
  rms(total) = 0.97176E-03    rms(broyden)= 0.97166E-03
  rms(prec ) = 0.10609E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9095
  2.9728  2.9728  1.8403  1.8403  1.6955  1.6955  1.2521  1.2521  1.0497  0.8579
  0.8579  0.2556  0.6418  0.6418  0.5003  0.5003  0.6507  0.6507  0.6187  0.5528
  0.5528  0.1906  0.1906  0.3877  0.3877  0.3514  0.3114  0.3523  0.3523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.01850792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69075986
  PAW double counting   =     13424.87644339   -13200.65421993
  entropy T*S    EENTRO =        -0.13585022
  eigenvalues    EBANDS =      -710.18633835
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80578694 eV

  energy without entropy =     -136.66993672  energy(sigma->0) =     -136.76050353


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




--------------------------------------- Iteration      2(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0071: real time      0.0177
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.5851: real time      1.5885
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0669: real time      0.0669
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6660: real time      1.6799

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.3019703E-04  ( 0.3009756E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4750327 magnetization 

 Broyden mixing:
  rms(total) = 0.12372E-02    rms(broyden)= 0.12371E-02
  rms(prec ) = 0.14841E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9091
  2.8556  2.8556  1.9646  1.9646  1.7147  1.7147  1.2652  1.2652  0.8805  0.9320
  0.8822  0.8822  0.6420  0.6420  0.2840  0.6801  0.6801  0.6461  0.5532  0.5532
  0.4598  0.4598  0.1906  0.1906  0.3877  0.3877  0.3672  0.3087  0.3311  0.3311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.02177668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69087021
  PAW double counting   =     13424.88565905   -13200.66450784
  entropy T*S    EENTRO =        -0.13584872
  eigenvalues    EBANDS =      -710.18207899
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80575674 eV

  energy without entropy =     -136.66990802  energy(sigma->0) =     -136.76047383


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




--------------------------------------- Iteration      2(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0158
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      1.5808: real time      1.5831
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0664: real time      0.0664
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6618: real time      1.6727

 eigenvalue-minimisations  :  3864
 total energy-change (2. order) : 0.2736759E-04  ( 0.2718193E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4752198 magnetization 

 Broyden mixing:
  rms(total) = 0.12226E-02    rms(broyden)= 0.12225E-02
  rms(prec ) = 0.14711E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9118
  2.8066  2.8066  2.1347  2.1347  1.6448  1.6448  1.2480  1.2480  0.8578  0.8578
  1.0700  0.8936  0.8936  0.2837  0.6421  0.6421  0.6729  0.6729  0.6417  0.5519
  0.5519  0.1906  0.1906  0.4483  0.4483  0.3877  0.3877  0.3745  0.3076  0.3152
  0.3152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.02404378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69094047
  PAW double counting   =     13424.87897740   -13200.65861719
  entropy T*S    EENTRO =        -0.13580807
  eigenvalues    EBANDS =      -710.17910443
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80572937 eV

  energy without entropy =     -136.66992131  energy(sigma->0) =     -136.76046002


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




--------------------------------------- Iteration      2(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0071: real time      0.0167
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.5859: real time      1.5889
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0657: real time      0.0657
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6659: real time      1.6785

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.2452683E-04  ( 0.2452092E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4754642 magnetization 

 Broyden mixing:
  rms(total) = 0.14235E-02    rms(broyden)= 0.14235E-02
  rms(prec ) = 0.17813E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9642
  3.0535  3.0535  2.0392  2.0392  1.7248  1.7248  1.5581  1.5581  1.3023  1.3023
  1.0219  0.9724  0.9724  0.2850  0.6421  0.6421  0.6878  0.6878  0.6603  0.4530
  0.4530  0.5535  0.5535  0.1906  0.1906  0.4648  0.3877  0.3877  0.3707  0.3062
  0.3075  0.3075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.02727720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69099052
  PAW double counting   =     13424.89027031   -13200.67057305
  entropy T*S    EENTRO =        -0.13578186
  eigenvalues    EBANDS =      -710.17525980
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80570485 eV

  energy without entropy =     -136.66992299  energy(sigma->0) =     -136.76044423


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




--------------------------------------- Iteration      2(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0163
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      1.5723: real time      1.5755
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0666: real time      0.0666
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6534: real time      1.6656

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.2297149E-04  ( 0.2263511E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4756835 magnetization 

 Broyden mixing:
  rms(total) = 0.10416E-02    rms(broyden)= 0.10415E-02
  rms(prec ) = 0.12655E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9850
  3.0869  3.0869  2.1742  2.1742  2.1380  2.1380  1.5483  1.5483  1.3726  1.3726
  0.9610  0.9610  0.8863  0.2854  0.6422  0.6422  0.6755  0.6755  0.4535  0.4535
  0.1906  0.1906  0.6516  0.5519  0.5519  0.5307  0.5307  0.3877  0.3877  0.3623
  0.3080  0.2919  0.2919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.02945915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69109529
  PAW double counting   =     13424.85718582   -13200.63870257
  entropy T*S    EENTRO =        -0.13569733
  eigenvalues    EBANDS =      -710.17203017
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80568188 eV

  energy without entropy =     -136.66998455  energy(sigma->0) =     -136.76044943


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




--------------------------------------- Iteration      2(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0168: real time      0.0173
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.5855: real time      1.5981
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0679: real time      0.0679
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6774: real time      1.6905

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) : 0.2032670E-04  ( 0.2026563E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4758749 magnetization 

 Broyden mixing:
  rms(total) = 0.10518E-02    rms(broyden)= 0.10517E-02
  rms(prec ) = 0.13031E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0194
  3.3069  2.7219  2.7219  2.4993  2.4993  2.1815  1.5737  1.5737  1.3575  1.3575
  0.9536  0.8985  0.8985  0.8159  0.8159  0.2855  0.6422  0.6422  0.6584  0.6584
  0.6577  0.4511  0.4511  0.1906  0.1906  0.5518  0.5518  0.5074  0.3877  0.3877
  0.3640  0.3073  0.2988  0.2988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.03024517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69126899
  PAW double counting   =     13424.80281571   -13200.58580011
  entropy T*S    EENTRO =        -0.13568117
  eigenvalues    EBANDS =      -710.16994602
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80566155 eV

  energy without entropy =     -136.66998038  energy(sigma->0) =     -136.76043449


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




--------------------------------------- Iteration      2(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0161: real time      0.0164
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.6042: real time      1.6073
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0661: real time      0.0661
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6939: real time      1.6973

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) : 0.1830311E-04  ( 0.1821728E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4759693 magnetization 

 Broyden mixing:
  rms(total) = 0.97163E-03    rms(broyden)= 0.97156E-03
  rms(prec ) = 0.11888E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9898
  3.2920  2.6846  2.6846  2.4661  2.4661  2.2626  1.5690  1.5690  1.3599  1.3599
  0.9027  0.9027  0.9239  0.7996  0.7996  0.2855  0.6422  0.6422  0.1119  0.4512
  0.4512  0.1906  0.1906  0.6598  0.6598  0.6607  0.5516  0.5516  0.5093  0.3877
  0.3877  0.3637  0.3073  0.2985  0.2985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.03096162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69137565
  PAW double counting   =     13424.75546670   -13200.53977390
  entropy T*S    EENTRO =        -0.13564798
  eigenvalues    EBANDS =      -710.16802833
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80564325 eV

  energy without entropy =     -136.66999527  energy(sigma->0) =     -136.76042725


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




--------------------------------------- Iteration      2(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0072: real time      0.0167
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      1.5647: real time      1.5679
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0656: real time      0.0656
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6450: real time      1.6578

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) : 0.1656035E-04  ( 0.1653824E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4760535 magnetization 

 Broyden mixing:
  rms(total) = 0.10543E-02    rms(broyden)= 0.10543E-02
  rms(prec ) = 0.13002E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9878
  3.3361  2.7314  2.7314  2.5607  2.5607  2.0138  1.5869  1.5869  1.3109  1.3109
  1.0391  0.8801  0.8801  0.8793  0.8793  0.2856  0.6422  0.6422  0.6717  0.6717
  0.6390  0.4501  0.4501  0.5517  0.5517  0.5413  0.1906  0.1906  0.3754  0.3754
  0.3877  0.3877  0.3650  0.3073  0.2979  0.2979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.03100434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69136911
  PAW double counting   =     13424.75888851   -13200.54301353
  entropy T*S    EENTRO =        -0.13565003
  eigenvalues    EBANDS =      -710.16814264
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80562669 eV

  energy without entropy =     -136.66997665  energy(sigma->0) =     -136.76041001


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




--------------------------------------- Iteration      2(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0071: real time      0.0162
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.5674: real time      1.5691
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0661: real time      0.0661
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6481: real time      1.6588

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) : 0.1495997E-04  ( 0.1493826E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4761383 magnetization 

 Broyden mixing:
  rms(total) = 0.11013E-02    rms(broyden)= 0.11012E-02
  rms(prec ) = 0.13533E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0093
  4.5532  2.5515  2.5515  2.5787  2.5787  1.6595  1.6595  1.6764  1.2619  1.2619
  1.1884  1.1884  0.5145  0.9140  0.9140  0.9210  0.2856  0.6422  0.6422  0.7078
  0.7078  0.4516  0.4516  0.1906  0.1906  0.6244  0.5542  0.5542  0.5240  0.3877
  0.3877  0.4382  0.3657  0.3657  0.3071  0.2953  0.2953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.03169068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69137747
  PAW double counting   =     13424.76228748   -13200.54665929
  entropy T*S    EENTRO =        -0.13563466
  eigenvalues    EBANDS =      -710.16721827
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80561173 eV

  energy without entropy =     -136.66997706  energy(sigma->0) =     -136.76040017


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




--------------------------------------- Iteration      2(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0072: real time      0.0161
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.5803: real time      1.5836
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0681: real time      0.0682
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6645: real time      1.6769

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) : 0.1369890E-04  ( 0.1361051E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4762543 magnetization 

 Broyden mixing:
  rms(total) = 0.10335E-02    rms(broyden)= 0.10335E-02
  rms(prec ) = 0.12661E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9821
  4.5426  2.5548  2.5548  2.5718  2.5718  1.6567  1.6567  1.6857  1.2595  1.2595
  1.1887  1.1887  0.4783  0.9121  0.9121  0.9264  0.2856  0.6422  0.6422  0.7076
  0.7076  0.4516  0.4516  0.6244  0.5542  0.5542  0.0323  0.1906  0.1906  0.5235
  0.4439  0.3877  0.3877  0.3619  0.3619  0.3071  0.2954  0.2954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.03199672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69139719
  PAW double counting   =     13424.75116539   -13200.53560031
  entropy T*S    EENTRO =        -0.13562145
  eigenvalues    EBANDS =      -710.16686835
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80559803 eV

  energy without entropy =     -136.66997658  energy(sigma->0) =     -136.76039088


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




--------------------------------------- Iteration      2(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0093: real time      0.0184
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time      1.5729: real time      1.5758
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0664: real time      0.0664
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6563: real time      1.6684

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) : 0.1229915E-04  ( 0.1237874E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4761563 magnetization 

 Broyden mixing:
  rms(total) = 0.12725E-02    rms(broyden)= 0.12725E-02
  rms(prec ) = 0.16081E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0022
  4.2245  2.6089  2.6089  2.5599  2.5599  1.3644  1.7088  1.7088  1.6701  1.2735
  1.2735  1.1730  1.1730  0.9316  0.9316  0.2856  0.6422  0.6422  0.7628  0.7628
  0.5522  0.5522  0.6854  0.6854  0.4515  0.4515  0.5523  0.5523  0.1906  0.1906
  0.5198  0.5092  0.3877  0.3877  0.3551  0.2969  0.2969  0.3082  0.2956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.03046371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69142883
  PAW double counting   =     13424.72560859   -13200.50992380
  entropy T*S    EENTRO =        -0.13566873
  eigenvalues    EBANDS =      -710.16849314
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80558573 eV

  energy without entropy =     -136.66991699  energy(sigma->0) =     -136.76036282


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




--------------------------------------- Iteration      2(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0074: real time      0.0173
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.5659: real time      1.5676
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0659: real time      0.0659
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6467: real time      1.6583

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) : 0.1162744E-04  ( 0.1150748E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4760302 magnetization 

 Broyden mixing:
  rms(total) = 0.12625E-02    rms(broyden)= 0.12625E-02
  rms(prec ) = 0.15797E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9945
  4.3192  2.7131  2.7131  2.5858  2.5858  1.7328  1.7328  1.4480  1.2930  1.2930
  0.8648  0.8648  1.1733  1.1733  0.9343  0.9343  0.2856  0.8660  0.6421  0.6421
  0.7285  0.7285  0.5628  0.5628  0.4517  0.4517  0.6321  0.1906  0.1906  0.5521
  0.5521  0.5302  0.5302  0.3877  0.3877  0.2972  0.2972  0.3585  0.3076  0.2822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.02824076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69143688
  PAW double counting   =     13424.71407040   -13200.49779554
  entropy T*S    EENTRO =        -0.13569794
  eigenvalues    EBANDS =      -710.17127338
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80557410 eV

  energy without entropy =     -136.66987616  energy(sigma->0) =     -136.76034145


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




--------------------------------------- Iteration      2(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0074: real time      0.0162
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.5648: real time      1.5680
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0656: real time      0.0656
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6456: real time      1.6576

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) : 0.1026395E-04  ( 0.1024767E-04)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4760132 magnetization 

 Broyden mixing:
  rms(total) = 0.13079E-02    rms(broyden)= 0.13079E-02
  rms(prec ) = 0.16400E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0050
  3.9827  2.6679  2.6679  2.1643  2.2801  2.2801  2.1279  1.6432  1.6432  1.2704
  1.2704  1.2126  1.2126  0.8351  0.8351  0.9596  0.9596  0.2856  0.6422  0.6422
  0.7238  0.7238  0.4517  0.4517  0.6818  0.6818  0.5344  0.5344  0.5803  0.5511
  0.5511  0.1906  0.1906  0.4596  0.3877  0.3877  0.3589  0.3076  0.2972  0.2972
  0.2803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.02797101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69144077
  PAW double counting   =     13424.71131831   -13200.49466614
  entropy T*S    EENTRO =        -0.13570472
  eigenvalues    EBANDS =      -710.17190727
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80556384 eV

  energy without entropy =     -136.66985912  energy(sigma->0) =     -136.76032893


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




--------------------------------------- Iteration      2(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0072: real time      0.0159
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.5676: real time      1.5710
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.5808: real time      1.5928

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) : 0.9562335E-05  ( 0.9531151E-05)
 number of electron     167.9999991 magnetization 
 augmentation part      -19.4760132 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.36710562
  Ewald energy   TEWEN  =    -10837.05334256
  -Hartree energ DENC   =     -1468.02753599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.69145498
  PAW double counting   =     13424.69881831   -13200.48181751
  entropy T*S    EENTRO =        -0.13571453
  eigenvalues    EBANDS =      -710.17268577
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80555427 eV

  energy without entropy =     -136.66983974  energy(sigma->0) =     -136.76031610


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




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -76.9011       2 -76.9011       3 -76.9011       4 -76.9011       5 -76.8702
       6 -76.8702       7 -76.8702       8 -76.8702       9 -84.3799      10 -84.3799
      11 -84.3798      12 -84.3799      13 -84.2993      14 -84.2993      15 -84.2993
      16 -84.2993      17 -84.1072      18 -84.1072      19 -84.1072      20 -84.1072
 
 
 
 E-fermi :   7.4965     XC(G=0): -10.3551     alpha+bet :-14.2715

 Fermi energy:         7.4964825398

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.3996      2.00000
      2     -27.3933      2.00000
      3     -27.3632      2.00000
      4     -27.3600      2.00000
      5     -27.3403      2.00000
      6     -27.3383      2.00000
      7     -27.3258      2.00000
      8     -27.3239      2.00000
      9     -10.8844      2.00000
     10     -10.8826      2.00000
     11     -10.7884      2.00000
     12     -10.6764      2.00000
     13     -10.6277      2.00000
     14     -10.5228      2.00000
     15     -10.4660      2.00000
     16     -10.3953      2.00000
     17     -10.3875      2.00000
     18     -10.2492      2.00000
     19     -10.1555      2.00000
     20     -10.1555      2.00000
     21     -10.1518      2.00000
     22     -10.1376      2.00000
     23     -10.1210      2.00000
     24     -10.0893      2.00000
     25     -10.0715      2.00000
     26     -10.0540      2.00000
     27     -10.0473      2.00000
     28     -10.0435      2.00000
     29     -10.0353      2.00000
     30     -10.0240      2.00000
     31     -10.0202      2.00000
     32     -10.0071      2.00000
     33      -6.2665      2.00000
     34      -5.7471      2.00000
     35      -5.5622      2.00000
     36      -5.1993      2.00000
     37      -5.0956      2.00000
     38      -4.9999      2.00000
     39      -4.8487      2.00000
     40      -4.8405      2.00000
     41      -4.7121      2.00000
     42      -4.6133      2.00000
     43      -4.5687      2.00000
     44      -4.4428      2.00000
     45       1.9098      2.00000
     46       2.0400      2.00000
     47       2.3452      2.00000
     48       2.6060      2.00000
     49       2.8068      2.00000
     50       3.0795      2.00000
     51       3.2242      2.00000
     52       3.2521      2.00000
     53       3.2785      2.00000
     54       3.2924      2.00000
     55       3.4706      2.00000
     56       3.4906      2.00000
     57       3.6299      2.00000
     58       3.7602      2.00000
     59       3.8017      2.00000
     60       3.8756      2.00000
     61       3.9308      2.00000
     62       3.9461      2.00000
     63       3.9587      2.00000
     64       4.1990      2.00000
     65       4.2810      2.00000
     66       4.4056      2.00000
     67       4.5000      2.00000
     68       4.5002      2.00000
     69       4.5321      2.00000
     70       4.6033      2.00000
     71       4.6090      2.00000
     72       4.8800      2.00000
     73       4.9430      2.00000
     74       4.9725      2.00000
     75       5.0595      2.00000
     76       5.2707      2.00000
     77       5.3333      2.00000
     78       5.3659      2.00000
     79       5.8354      2.00000
     80       5.8491      2.00000
     81       6.6867      2.00000
     82       7.1720      2.04405
     83       7.3440      1.95951
     84       7.4551      1.34179
     85       7.5084      0.89913
     86       7.5343      0.68585
     87       7.5897      0.29834
     88       7.5929      0.27968
     89       7.5978      0.25256
     90       7.6184      0.15159
     91       7.6404      0.06685
     92       7.6459      0.04949
     93       7.6590      0.01354
     94       7.6662     -0.00283
     95       7.6720     -0.01470
     96       7.6810     -0.03030
     97       7.6866     -0.03839
     98       7.6874     -0.03956
     99       7.6935     -0.04703
    100       7.6964     -0.05015
    101       7.6984     -0.05215
    102       7.7015     -0.05507
    103       7.7243     -0.06840
    104       7.7549     -0.06963

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.3947      2.00000
      2     -27.3889      2.00000
      3     -27.3587      2.00000
      4     -27.3562      2.00000
      5     -27.3359      2.00000
      6     -27.3341      2.00000
      7     -27.3226      2.00000
      8     -27.3206      2.00000
      9     -10.8382      2.00000
     10     -10.8368      2.00000
     11     -10.7432      2.00000
     12     -10.6479      2.00000
     13     -10.5995      2.00000
     14     -10.5227      2.00000
     15     -10.4754      2.00000
     16     -10.4007      2.00000
     17     -10.3880      2.00000
     18     -10.2665      2.00000
     19     -10.2428      2.00000
     20     -10.2319      2.00000
     21     -10.2033      2.00000
     22     -10.1530      2.00000
     23     -10.1505      2.00000
     24     -10.1352      2.00000
     25     -10.1278      2.00000
     26     -10.1205      2.00000
     27     -10.1003      2.00000
     28     -10.0921      2.00000
     29     -10.0771      2.00000
     30     -10.0635      2.00000
     31     -10.0535      2.00000
     32     -10.0235      2.00000
     33      -6.0682      2.00000
     34      -5.5884      2.00000
     35      -5.4799      2.00000
     36      -5.1135      2.00000
     37      -5.0268      2.00000
     38      -4.9428      2.00000
     39      -4.9257      2.00000
     40      -4.9055      2.00000
     41      -4.8142      2.00000
     42      -4.7072      2.00000
     43      -4.6318      2.00000
     44      -4.5384      2.00000
     45       2.1228      2.00000
     46       2.2389      2.00000
     47       2.4137      2.00000
     48       2.6853      2.00000
     49       2.6987      2.00000
     50       2.9842      2.00000
     51       3.1379      2.00000
     52       3.2415      2.00000
     53       3.2627      2.00000
     54       3.3637      2.00000
     55       3.4102      2.00000
     56       3.4447      2.00000
     57       3.4815      2.00000
     58       3.7623      2.00000
     59       3.8868      2.00000
     60       3.9178      2.00000
     61       3.9709      2.00000
     62       3.9969      2.00000
     63       4.0516      2.00000
     64       4.1077      2.00000
     65       4.1736      2.00000
     66       4.2019      2.00000
     67       4.2519      2.00000
     68       4.3878      2.00000
     69       4.4841      2.00000
     70       4.5909      2.00000
     71       4.7628      2.00000
     72       4.8934      2.00000
     73       4.9075      2.00000
     74       4.9240      2.00000
     75       5.0448      2.00000
     76       5.1807      2.00000
     77       5.2822      2.00000
     78       5.3584      2.00000
     79       5.7375      2.00000
     80       5.7787      2.00000
     81       6.9074      2.00025
     82       7.2851      2.06012
     83       7.3710      1.86366
     84       7.4957      1.00622
     85       7.5278      0.73834
     86       7.5451      0.60152
     87       7.5728      0.40322
     88       7.5770      0.37593
     89       7.6046      0.21699
     90       7.6206      0.14178
     91       7.6277      0.11268
     92       7.6288      0.10835
     93       7.6305      0.10199
     94       7.6591      0.01330
     95       7.6662     -0.00292
     96       7.6663     -0.00320
     97       7.6758     -0.02166
     98       7.6915     -0.04472
     99       7.6920     -0.04527
    100       7.6943     -0.04793
    101       7.6968     -0.05054
    102       7.7089     -0.06085
    103       7.7216     -0.06746
    104       7.7612     -0.06830

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.3825      2.00000
      2     -27.3783      2.00000
      3     -27.3487      2.00000
      4     -27.3466      2.00000
      5     -27.3248      2.00000
      6     -27.3239      2.00000
      7     -27.3148      2.00000
      8     -27.3130      2.00000
      9     -10.7216      2.00000
     10     -10.7117      2.00000
     11     -10.6636      2.00000
     12     -10.6255      2.00000
     13     -10.6196      2.00000
     14     -10.5801      2.00000
     15     -10.5728      2.00000
     16     -10.4425      2.00000
     17     -10.4292      2.00000
     18     -10.4267      2.00000
     19     -10.4082      2.00000
     20     -10.3751      2.00000
     21     -10.2837      2.00000
     22     -10.2830      2.00000
     23     -10.2780      2.00000
     24     -10.2173      2.00000
     25     -10.2119      2.00000
     26     -10.1967      2.00000
     27     -10.1269      2.00000
     28     -10.1216      2.00000
     29     -10.1204      2.00000
     30     -10.0596      2.00000
     31     -10.0465      2.00000
     32     -10.0107      2.00000
     33      -5.6090      2.00000
     34      -5.3970      2.00000
     35      -5.2539      2.00000
     36      -5.1826      2.00000
     37      -5.0575      2.00000
     38      -5.0133      2.00000
     39      -4.9681      2.00000
     40      -4.9184      2.00000
     41      -4.8051      2.00000
     42      -4.7829      2.00000
     43      -4.7749      2.00000
     44      -4.7397      2.00000
     45       2.4601      2.00000
     46       2.5532      2.00000
     47       2.6451      2.00000
     48       2.7196      2.00000
     49       2.7561      2.00000
     50       2.8850      2.00000
     51       2.9059      2.00000
     52       2.9619      2.00000
     53       3.0743      2.00000
     54       3.1975      2.00000
     55       3.3423      2.00000
     56       3.4827      2.00000
     57       3.5280      2.00000
     58       3.5900      2.00000
     59       3.8492      2.00000
     60       3.8579      2.00000
     61       3.9522      2.00000
     62       3.9557      2.00000
     63       4.0959      2.00000
     64       4.1156      2.00000
     65       4.1552      2.00000
     66       4.2047      2.00000
     67       4.2657      2.00000
     68       4.2766      2.00000
     69       4.5367      2.00000
     70       4.5606      2.00000
     71       4.5913      2.00000
     72       4.8074      2.00000
     73       4.9608      2.00000
     74       4.9653      2.00000
     75       4.9754      2.00000
     76       5.0734      2.00000
     77       5.1062      2.00000
     78       5.3598      2.00000
     79       5.3820      2.00000
     80       5.5887      2.00000
     81       7.2959      2.05090
     82       7.4312      1.52151
     83       7.4647      1.26550
     84       7.5409      0.63433
     85       7.5495      0.56813
     86       7.5577      0.50814
     87       7.5588      0.50024
     88       7.5691      0.42782
     89       7.5883      0.30635
     90       7.5973      0.25514
     91       7.6077      0.20133
     92       7.6187      0.14994
     93       7.6234      0.12995
     94       7.6260      0.11955
     95       7.6401      0.06808
     96       7.6553      0.02309
     97       7.6624      0.00562
     98       7.6939     -0.04744
     99       7.6951     -0.04879
    100       7.7086     -0.06062
    101       7.7176     -0.06581
    102       7.7268     -0.06909
    103       7.7387     -0.07086
    104       7.7524     -0.07006

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.3700      2.00000
      2     -27.3678      2.00000
      3     -27.3382      2.00000
      4     -27.3371      2.00000
      5     -27.3127      2.00000
      6     -27.3124      2.00000
      7     -27.3077      2.00000
      8     -27.3061      2.00000
      9     -10.8806      2.00000
     10     -10.8597      2.00000
     11     -10.6890      2.00000
     12     -10.6635      2.00000
     13     -10.5927      2.00000
     14     -10.5925      2.00000
     15     -10.5843      2.00000
     16     -10.5493      2.00000
     17     -10.5215      2.00000
     18     -10.4971      2.00000
     19     -10.4609      2.00000
     20     -10.4169      2.00000
     21     -10.3447      2.00000
     22     -10.3260      2.00000
     23     -10.2752      2.00000
     24     -10.2550      2.00000
     25     -10.1723      2.00000
     26     -10.1710      2.00000
     27     -10.1665      2.00000
     28     -10.1542      2.00000
     29     -10.1059      2.00000
     30     -10.0737      2.00000
     31     -10.0224      2.00000
     32     -10.0020      2.00000
     33      -5.5480      2.00000
     34      -5.4797      2.00000
     35      -5.2557      2.00000
     36      -5.1336      2.00000
     37      -5.1093      2.00000
     38      -5.0923      2.00000
     39      -5.0546      2.00000
     40      -4.8700      2.00000
     41      -4.7563      2.00000
     42      -4.7255      2.00000
     43      -4.7114      2.00000
     44      -4.6679      2.00000
     45       2.3964      2.00000
     46       2.4321      2.00000
     47       2.4951      2.00000
     48       2.5754      2.00000
     49       2.6545      2.00000
     50       2.8299      2.00000
     51       2.8582      2.00000
     52       3.0975      2.00000
     53       3.1405      2.00000
     54       3.1653      2.00000
     55       3.3245      2.00000
     56       3.4075      2.00000
     57       3.5098      2.00000
     58       3.7309      2.00000
     59       3.7520      2.00000
     60       3.8517      2.00000
     61       3.9120      2.00000
     62       4.0832      2.00000
     63       4.1088      2.00000
     64       4.2134      2.00000
     65       4.2274      2.00000
     66       4.2311      2.00000
     67       4.2905      2.00000
     68       4.3262      2.00000
     69       4.4313      2.00000
     70       4.6022      2.00000
     71       4.7232      2.00000
     72       4.7592      2.00000
     73       4.7834      2.00000
     74       4.9007      2.00000
     75       4.9355      2.00000
     76       5.0338      2.00000
     77       5.0644      2.00000
     78       5.1709      2.00000
     79       5.2561      2.00000
     80       5.3702      2.00000
     81       7.4766      1.16740
     82       7.5003      0.96795
     83       7.5136      0.85572
     84       7.5175      0.82306
     85       7.5247      0.76389
     86       7.5637      0.46543
     87       7.5670      0.44249
     88       7.5711      0.41466
     89       7.5907      0.29262
     90       7.6001      0.24022
     91       7.6043      0.21841
     92       7.6118      0.18142
     93       7.6119      0.18114
     94       7.6172      0.15684
     95       7.6747     -0.01963
     96       7.6817     -0.03125
     97       7.6817     -0.03133
     98       7.6834     -0.03386
     99       7.7095     -0.06128
    100       7.7283     -0.06946
    101       7.7383     -0.07084
    102       7.7396     -0.07089
    103       7.7612     -0.06829
    104       7.7672     -0.06664

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.3641      2.00000
      2     -27.3641      2.00000
      3     -27.3335      2.00000
      4     -27.3335      2.00000
      5     -27.3063      2.00000
      6     -27.3063      2.00000
      7     -27.3052      2.00000
      8     -27.3052      2.00000
      9     -10.9626      2.00000
     10     -10.9626      2.00000
     11     -10.7482      2.00000
     12     -10.7482      2.00000
     13     -10.6649      2.00000
     14     -10.6649      2.00000
     15     -10.5541      2.00000
     16     -10.5541      2.00000
     17     -10.5012      2.00000
     18     -10.5012      2.00000
     19     -10.3540      2.00000
     20     -10.3540      2.00000
     21     -10.3538      2.00000
     22     -10.3538      2.00000
     23     -10.2358      2.00000
     24     -10.2358      2.00000
     25     -10.2263      2.00000
     26     -10.2263      2.00000
     27     -10.1200      2.00000
     28     -10.1200      2.00000
     29     -10.1124      2.00000
     30     -10.1124      2.00000
     31     -10.0051      2.00000
     32     -10.0051      2.00000
     33      -5.6248      2.00000
     34      -5.6248      2.00000
     35      -5.2602      2.00000
     36      -5.2601      2.00000
     37      -5.1437      2.00000
     38      -5.1437      2.00000
     39      -4.8102      2.00000
     40      -4.8102      2.00000
     41      -4.7101      2.00000
     42      -4.7101      2.00000
     43      -4.6492      2.00000
     44      -4.6492      2.00000
     45       2.2918      2.00000
     46       2.2918      2.00000
     47       2.5177      2.00000
     48       2.5177      2.00000
     49       2.5728      2.00000
     50       2.5728      2.00000
     51       2.9097      2.00000
     52       2.9097      2.00000
     53       3.1829      2.00000
     54       3.1829      2.00000
     55       3.5195      2.00000
     56       3.5195      2.00000
     57       3.7243      2.00000
     58       3.7243      2.00000
     59       3.8277      2.00000
     60       3.8277      2.00000
     61       4.0415      2.00000
     62       4.0415      2.00000
     63       4.0633      2.00000
     64       4.0633      2.00000
     65       4.2280      2.00000
     66       4.2280      2.00000
     67       4.4301      2.00000
     68       4.4301      2.00000
     69       4.4342      2.00000
     70       4.4342      2.00000
     71       4.6253      2.00000
     72       4.6253      2.00000
     73       4.9129      2.00000
     74       4.9129      2.00000
     75       4.9713      2.00000
     76       4.9713      2.00000
     77       5.1267      2.00000
     78       5.1267      2.00000
     79       5.2579      2.00000
     80       5.2579      2.00000
     81       7.4840      1.10567
     82       7.4840      1.10566
     83       7.4883      1.06924
     84       7.4883      1.06921
     85       7.5587      0.50049
     86       7.5587      0.50049
     87       7.5960      0.26245
     88       7.5960      0.26242
     89       7.5973      0.25525
     90       7.5973      0.25524
     91       7.6089      0.19566
     92       7.6089      0.19564
     93       7.6195      0.14683
     94       7.6195      0.14681
     95       7.6670     -0.00453
     96       7.6670     -0.00454
     97       7.7123     -0.06303
     98       7.7123     -0.06303
     99       7.7374     -0.07079
    100       7.7374     -0.07079
    101       7.7390     -0.07087
    102       7.7390     -0.07087
    103       7.7703     -0.06568
    104       7.7831     -0.06100

 k-point     6 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.3942      2.00000
      2     -27.3881      2.00000
      3     -27.3678      2.00000
      4     -27.3643      2.00000
      5     -27.3404      2.00000
      6     -27.3368      2.00000
      7     -27.3277      2.00000
      8     -27.3251      2.00000
      9     -10.8718      2.00000
     10     -10.8060      2.00000
     11     -10.7916      2.00000
     12     -10.6623      2.00000
     13     -10.5840      2.00000
     14     -10.5406      2.00000
     15     -10.4798      2.00000
     16     -10.4180      2.00000
     17     -10.3741      2.00000
     18     -10.2419      2.00000
     19     -10.2204      2.00000
     20     -10.1963      2.00000
     21     -10.1411      2.00000
     22     -10.1304      2.00000
     23     -10.1081      2.00000
     24     -10.0898      2.00000
     25     -10.0841      2.00000
     26     -10.0644      2.00000
     27     -10.0640      2.00000
     28     -10.0607      2.00000
     29     -10.0420      2.00000
     30     -10.0410      2.00000
     31     -10.0243      2.00000
     32     -10.0077      2.00000
     33      -6.0742      2.00000
     34      -5.6223      2.00000
     35      -5.4762      2.00000
     36      -5.2401      2.00000
     37      -5.1544      2.00000
     38      -5.0052      2.00000
     39      -4.9500      2.00000
     40      -4.8913      2.00000
     41      -4.8027      2.00000
     42      -4.6609      2.00000
     43      -4.5206      2.00000
     44      -4.5179      2.00000
     45       2.0675      2.00000
     46       2.1983      2.00000
     47       2.3533      2.00000
     48       2.7230      2.00000
     49       2.9082      2.00000
     50       3.0551      2.00000
     51       3.1712      2.00000
     52       3.2729      2.00000
     53       3.3033      2.00000
     54       3.3465      2.00000
     55       3.3846      2.00000
     56       3.4206      2.00000
     57       3.5409      2.00000
     58       3.6079      2.00000
     59       3.6441      2.00000
     60       3.7221      2.00000
     61       3.9335      2.00000
     62       3.9512      2.00000
     63       4.0135      2.00000
     64       4.1071      2.00000
     65       4.1410      2.00000
     66       4.1507      2.00000
     67       4.4184      2.00000
     68       4.4871      2.00000
     69       4.6116      2.00000
     70       4.7087      2.00000
     71       4.7653      2.00000
     72       4.8025      2.00000
     73       5.0300      2.00000
     74       5.1063      2.00000
     75       5.2323      2.00000
     76       5.3374      2.00000
     77       5.3715      2.00000
     78       5.5930      2.00000
     79       5.6019      2.00000
     80       5.6784      2.00000
     81       6.9297      2.00046
     82       7.2879      2.05802
     83       7.3128      2.02885
     84       7.4687      1.23294
     85       7.5201      0.80166
     86       7.5308      0.71433
     87       7.5706      0.41768
     88       7.5860      0.32020
     89       7.5952      0.26677
     90       7.6137      0.17271
     91       7.6407      0.06586
     92       7.6439      0.05570
     93       7.6513      0.03374
     94       7.6516      0.03290
     95       7.6748     -0.01986
     96       7.6780     -0.02546
     97       7.6821     -0.03189
     98       7.6909     -0.04396
     99       7.6909     -0.04399
    100       7.7005     -0.05420
    101       7.7086     -0.06065
    102       7.7122     -0.06293
    103       7.7307     -0.06996
    104       7.7731     -0.06476

 k-point     7 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.3894      2.00000
      2     -27.3838      2.00000
      3     -27.3635      2.00000
      4     -27.3604      2.00000
      5     -27.3358      2.00000
      6     -27.3328      2.00000
      7     -27.3242      2.00000
      8     -27.3219      2.00000
      9     -10.8270      2.00000
     10     -10.7676      2.00000
     11     -10.7483      2.00000
     12     -10.6321      2.00000
     13     -10.5791      2.00000
     14     -10.5346      2.00000
     15     -10.4839      2.00000
     16     -10.4145      2.00000
     17     -10.3722      2.00000
     18     -10.2876      2.00000
     19     -10.2404      2.00000
     20     -10.2205      2.00000
     21     -10.1908      2.00000
     22     -10.1779      2.00000
     23     -10.1721      2.00000
     24     -10.1560      2.00000
     25     -10.1257      2.00000
     26     -10.1241      2.00000
     27     -10.1149      2.00000
     28     -10.0975      2.00000
     29     -10.0825      2.00000
     30     -10.0736      2.00000
     31     -10.0562      2.00000
     32     -10.0528      2.00000
     33      -5.9058      2.00000
     34      -5.4928      2.00000
     35      -5.4048      2.00000
     36      -5.1483      2.00000
     37      -5.0870      2.00000
     38      -5.0364      2.00000
     39      -4.9320      2.00000
     40      -4.9214      2.00000
     41      -4.8403      2.00000
     42      -4.7408      2.00000
     43      -4.6161      2.00000
     44      -4.6157      2.00000
     45       2.2122      2.00000
     46       2.3083      2.00000
     47       2.3658      2.00000
     48       2.8207      2.00000
     49       2.8251      2.00000
     50       2.9751      2.00000
     51       2.9889      2.00000
     52       3.1618      2.00000
     53       3.2293      2.00000
     54       3.2874      2.00000
     55       3.4169      2.00000
     56       3.4268      2.00000
     57       3.6171      2.00000
     58       3.6542      2.00000
     59       3.6860      2.00000
     60       3.6862      2.00000
     61       3.8695      2.00000
     62       3.8798      2.00000
     63       4.0706      2.00000
     64       4.0992      2.00000
     65       4.1669      2.00000
     66       4.2082      2.00000
     67       4.4132      2.00000
     68       4.4816      2.00000
     69       4.5140      2.00000
     70       4.6916      2.00000
     71       4.8569      2.00000
     72       4.9042      2.00000
     73       4.9824      2.00000
     74       5.0070      2.00000
     75       5.0446      2.00000
     76       5.2140      2.00000
     77       5.2156      2.00000
     78       5.5447      2.00000
     79       5.6189      2.00000
     80       5.7241      2.00000
     81       7.0822      2.01261
     82       7.3383      1.97548
     83       7.3710      1.86397
     84       7.5076      0.90632
     85       7.5392      0.64711
     86       7.5479      0.58060
     87       7.5530      0.54208
     88       7.5793      0.36156
     89       7.5987      0.24791
     90       7.6082      0.19898
     91       7.6239      0.12790
     92       7.6259      0.11988
     93       7.6518      0.03231
     94       7.6519      0.03213
     95       7.6581      0.01579
     96       7.6709     -0.01249
     97       7.6771     -0.02389
     98       7.6906     -0.04354
     99       7.6913     -0.04444
    100       7.7023     -0.05580
    101       7.7078     -0.06012
    102       7.7154     -0.06472
    103       7.7320     -0.07019
    104       7.7492     -0.07048

 k-point     8 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.3775      2.00000
      2     -27.3733      2.00000
      3     -27.3532      2.00000
      4     -27.3510      2.00000
      5     -27.3245      2.00000
      6     -27.3228      2.00000
      7     -27.3161      2.00000
      8     -27.3140      2.00000
      9     -10.7169      2.00000
     10     -10.6740      2.00000
     11     -10.6716      2.00000
     12     -10.6365      2.00000
     13     -10.5939      2.00000
     14     -10.5896      2.00000
     15     -10.5668      2.00000
     16     -10.4760      2.00000
     17     -10.4413      2.00000
     18     -10.3953      2.00000
     19     -10.3590      2.00000
     20     -10.3563      2.00000
     21     -10.3145      2.00000
     22     -10.2837      2.00000
     23     -10.2645      2.00000
     24     -10.2245      2.00000
     25     -10.2058      2.00000
     26     -10.1905      2.00000
     27     -10.1648      2.00000
     28     -10.1351      2.00000
     29     -10.1298      2.00000
     30     -10.0620      2.00000
     31     -10.0566      2.00000
     32     -10.0415      2.00000
     33      -5.5378      2.00000
     34      -5.3667      2.00000
     35      -5.2233      2.00000
     36      -5.1923      2.00000
     37      -5.0408      2.00000
     38      -5.0103      2.00000
     39      -4.9579      2.00000
     40      -4.9274      2.00000
     41      -4.8549      2.00000
     42      -4.8263      2.00000
     43      -4.7885      2.00000
     44      -4.7441      2.00000
     45       2.3386      2.00000
     46       2.4884      2.00000
     47       2.5306      2.00000
     48       2.6565      2.00000
     49       2.7078      2.00000
     50       2.8438      2.00000
     51       2.8839      2.00000
     52       3.0009      2.00000
     53       3.2357      2.00000
     54       3.3093      2.00000
     55       3.3516      2.00000
     56       3.4200      2.00000
     57       3.4314      2.00000
     58       3.6257      2.00000
     59       3.6275      2.00000
     60       3.8477      2.00000
     61       3.8977      2.00000
     62       3.9593      2.00000
     63       4.0103      2.00000
     64       4.0790      2.00000
     65       4.1731      2.00000
     66       4.1907      2.00000
     67       4.4526      2.00000
     68       4.4758      2.00000
     69       4.5026      2.00000
     70       4.5808      2.00000
     71       4.6757      2.00000
     72       4.8831      2.00000
     73       4.9276      2.00000
     74       4.9562      2.00000
     75       5.0187      2.00000
     76       5.1304      2.00000
     77       5.2491      2.00000
     78       5.3135      2.00000
     79       5.4631      2.00000
     80       5.6679      2.00000
     81       7.3518      1.93566
     82       7.3844      1.80300
     83       7.4973      0.99303
     84       7.5013      0.95932
     85       7.5572      0.51155
     86       7.5586      0.50113
     87       7.5674      0.43981
     88       7.5825      0.34137
     89       7.6019      0.23052
     90       7.6034      0.22305
     91       7.6059      0.21043
     92       7.6218      0.13682
     93       7.6311      0.09972
     94       7.6468      0.04668
     95       7.6509      0.03486
     96       7.6518      0.03226
     97       7.6635      0.00301
     98       7.6873     -0.03941
     99       7.6989     -0.05267
    100       7.7034     -0.05668
    101       7.7223     -0.06772
    102       7.7299     -0.06980
    103       7.7320     -0.07019
    104       7.7376     -0.07080

 k-point     9 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.3654      2.00000
      2     -27.3632      2.00000
      3     -27.3427      2.00000
      4     -27.3416      2.00000
      5     -27.3125      2.00000
      6     -27.3120      2.00000
      7     -27.3084      2.00000
      8     -27.3068      2.00000
      9     -10.8577      2.00000
     10     -10.8299      2.00000
     11     -10.7318      2.00000
     12     -10.7236      2.00000
     13     -10.6146      2.00000
     14     -10.5996      2.00000
     15     -10.5681      2.00000
     16     -10.5360      2.00000
     17     -10.4996      2.00000
     18     -10.4606      2.00000
     19     -10.4473      2.00000
     20     -10.4236      2.00000
     21     -10.3538      2.00000
     22     -10.3078      2.00000
     23     -10.2488      2.00000
     24     -10.2293      2.00000
     25     -10.1965      2.00000
     26     -10.1680      2.00000
     27     -10.1600      2.00000
     28     -10.1486      2.00000
     29     -10.1334      2.00000
     30     -10.0681      2.00000
     31     -10.0444      2.00000
     32     -10.0332      2.00000
     33      -5.4911      2.00000
     34      -5.4161      2.00000
     35      -5.3583      2.00000
     36      -5.1682      2.00000
     37      -5.1278      2.00000
     38      -5.0668      2.00000
     39      -4.9758      2.00000
     40      -4.9239      2.00000
     41      -4.8087      2.00000
     42      -4.7138      2.00000
     43      -4.6621      2.00000
     44      -4.6587      2.00000
     45       2.2811      2.00000
     46       2.3819      2.00000
     47       2.4789      2.00000
     48       2.6390      2.00000
     49       2.6808      2.00000
     50       2.8014      2.00000
     51       2.8737      2.00000
     52       3.0070      2.00000
     53       3.0759      2.00000
     54       3.0948      2.00000
     55       3.2573      2.00000
     56       3.4066      2.00000
     57       3.4977      2.00000
     58       3.6258      2.00000
     59       3.7019      2.00000
     60       3.7763      2.00000
     61       3.8578      2.00000
     62       3.9732      2.00000
     63       4.0908      2.00000
     64       4.1371      2.00000
     65       4.2515      2.00000
     66       4.2963      2.00000
     67       4.3168      2.00000
     68       4.4496      2.00000
     69       4.4928      2.00000
     70       4.5754      2.00000
     71       4.6920      2.00000
     72       4.8676      2.00000
     73       4.8708      2.00000
     74       4.9578      2.00000
     75       5.0148      2.00000
     76       5.0825      2.00000
     77       5.1482      2.00000
     78       5.2207      2.00000
     79       5.4576      2.00000
     80       5.4585      2.00000
     81       7.4425      1.43881
     82       7.4530      1.35875
     83       7.4919      1.03836
     84       7.5224      0.78255
     85       7.5348      0.68196
     86       7.5686      0.43131
     87       7.5770      0.37593
     88       7.5891      0.30182
     89       7.6033      0.22367
     90       7.6049      0.21523
     91       7.6145      0.16881
     92       7.6272      0.11492
     93       7.6306      0.10148
     94       7.6374      0.07714
     95       7.6703     -0.01141
     96       7.6800     -0.02868
     97       7.6813     -0.03063
     98       7.6959     -0.04967
     99       7.7085     -0.06058
    100       7.7147     -0.06438
    101       7.7267     -0.06908
    102       7.7365     -0.07072
    103       7.7410     -0.07091
    104       7.7421     -0.07091

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.3597      2.00000
      2     -27.3597      2.00000
      3     -27.3379      2.00000
      4     -27.3379      2.00000
      5     -27.3063      2.00000
      6     -27.3063      2.00000
      7     -27.3057      2.00000
      8     -27.3057      2.00000
      9     -10.9311      2.00000
     10     -10.9311      2.00000
     11     -10.7932      2.00000
     12     -10.7932      2.00000
     13     -10.6732      2.00000
     14     -10.6732      2.00000
     15     -10.5834      2.00000
     16     -10.5834      2.00000
     17     -10.4433      2.00000
     18     -10.4433      2.00000
     19     -10.3691      2.00000
     20     -10.3691      2.00000
     21     -10.3561      2.00000
     22     -10.3561      2.00000
     23     -10.2040      2.00000
     24     -10.2040      2.00000
     25     -10.2024      2.00000
     26     -10.2024      2.00000
     27     -10.1504      2.00000
     28     -10.1504      2.00000
     29     -10.1018      2.00000
     30     -10.1018      2.00000
     31     -10.0331      2.00000
     32     -10.0331      2.00000
     33      -5.5427      2.00000
     34      -5.5427      2.00000
     35      -5.3290      2.00000
     36      -5.3290      2.00000
     37      -5.1623      2.00000
     38      -5.1623      2.00000
     39      -4.8321      2.00000
     40      -4.8321      2.00000
     41      -4.7076      2.00000
     42      -4.7076      2.00000
     43      -4.6124      2.00000
     44      -4.6124      2.00000
     45       2.3621      2.00000
     46       2.3621      2.00000
     47       2.4776      2.00000
     48       2.4776      2.00000
     49       2.5865      2.00000
     50       2.5865      2.00000
     51       2.9268      2.00000
     52       2.9268      2.00000
     53       3.0343      2.00000
     54       3.0343      2.00000
     55       3.3574      2.00000
     56       3.3574      2.00000
     57       3.6464      2.00000
     58       3.6464      2.00000
     59       3.7462      2.00000
     60       3.7462      2.00000
     61       3.9878      2.00000
     62       3.9878      2.00000
     63       4.0126      2.00000
     64       4.0126      2.00000
     65       4.3552      2.00000
     66       4.3552      2.00000
     67       4.4052      2.00000
     68       4.4052      2.00000
     69       4.5149      2.00000
     70       4.5149      2.00000
     71       4.6786      2.00000
     72       4.6786      2.00000
     73       4.9447      2.00000
     74       4.9447      2.00000
     75       4.9666      2.00000
     76       4.9666      2.00000
     77       5.2730      2.00000
     78       5.2730      2.00000
     79       5.3988      2.00000
     80       5.3988      2.00000
     81       7.4563      1.33266
     82       7.4563      1.33263
     83       7.4873      1.07799
     84       7.4873      1.07796
     85       7.5725      0.40533
     86       7.5725      0.40532
     87       7.5889      0.30315
     88       7.5889      0.30314
     89       7.5995      0.24323
     90       7.5995      0.24321
     91       7.6244      0.12619
     92       7.6244      0.12618
     93       7.6319      0.09666
     94       7.6319      0.09665
     95       7.6934     -0.04695
     96       7.6934     -0.04695
     97       7.6947     -0.04833
     98       7.6947     -0.04833
     99       7.7320     -0.07019
    100       7.7321     -0.07019
    101       7.7359     -0.07067
    102       7.7360     -0.07068
    103       7.7529     -0.06998
    104       7.7552     -0.06960

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.3809      2.00000
      2     -27.3809      2.00000
      3     -27.3758      2.00000
      4     -27.3758      2.00000
      5     -27.3373      2.00000
      6     -27.3373      2.00000
      7     -27.3282      2.00000
      8     -27.3282      2.00000
      9     -10.8317      2.00000
     10     -10.8317      2.00000
     11     -10.6370      2.00000
     12     -10.6370      2.00000
     13     -10.5844      2.00000
     14     -10.5844      2.00000
     15     -10.4576      2.00000
     16     -10.4576      2.00000
     17     -10.3724      2.00000
     18     -10.3724      2.00000
     19     -10.1898      2.00000
     20     -10.1898      2.00000
     21     -10.1479      2.00000
     22     -10.1479      2.00000
     23     -10.1062      2.00000
     24     -10.1062      2.00000
     25     -10.0770      2.00000
     26     -10.0770      2.00000
     27     -10.0710      2.00000
     28     -10.0710      2.00000
     29     -10.0544      2.00000
     30     -10.0544      2.00000
     31     -10.0174      2.00000
     32     -10.0174      2.00000
     33      -5.6505      2.00000
     34      -5.6505      2.00000
     35      -5.3363      2.00000
     36      -5.3363      2.00000
     37      -5.1447      2.00000
     38      -5.1447      2.00000
     39      -5.0530      2.00000
     40      -5.0530      2.00000
     41      -4.7395      2.00000
     42      -4.7395      2.00000
     43      -4.5439      2.00000
     44      -4.5439      2.00000
     45       2.3696      2.00000
     46       2.3696      2.00000
     47       2.5648      2.00000
     48       2.5648      2.00000
     49       2.8973      2.00000
     50       2.8973      2.00000
     51       3.2244      2.00000
     52       3.2244      2.00000
     53       3.3591      2.00000
     54       3.3591      2.00000
     55       3.3864      2.00000
     56       3.3864      2.00000
     57       3.5048      2.00000
     58       3.5048      2.00000
     59       3.7175      2.00000
     60       3.7175      2.00000
     61       3.7409      2.00000
     62       3.7409      2.00000
     63       3.7605      2.00000
     64       3.7605      2.00000
     65       4.3315      2.00000
     66       4.3315      2.00000
     67       4.4439      2.00000
     68       4.4439      2.00000
     69       4.6945      2.00000
     70       4.6945      2.00000
     71       4.9768      2.00000
     72       4.9768      2.00000
     73       5.0524      2.00000
     74       5.0524      2.00000
     75       5.2560      2.00000
     76       5.2560      2.00000
     77       5.3431      2.00000
     78       5.3431      2.00000
     79       5.7211      2.00000
     80       5.7212      2.00000
     81       7.2653      2.06933
     82       7.2653      2.06933
     83       7.4255      1.56083
     84       7.4255      1.56082
     85       7.5439      0.61061
     86       7.5439      0.61060
     87       7.5666      0.44524
     88       7.5666      0.44523
     89       7.5864      0.31783
     90       7.5864      0.31783
     91       7.6106      0.18741
     92       7.6106      0.18740
     93       7.6661     -0.00259
     94       7.6661     -0.00259
     95       7.6754     -0.02083
     96       7.6754     -0.02084
     97       7.6865     -0.03834
     98       7.6865     -0.03834
     99       7.6955     -0.04924
    100       7.6955     -0.04925
    101       7.7163     -0.06516
    102       7.7163     -0.06516
    103       7.7627     -0.06791
    104       7.7627     -0.06790

 k-point    12 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.3764      2.00000
      2     -27.3764      2.00000
      3     -27.3717      2.00000
      4     -27.3717      2.00000
      5     -27.3330      2.00000
      6     -27.3330      2.00000
      7     -27.3249      2.00000
      8     -27.3249      2.00000
      9     -10.7882      2.00000
     10     -10.7882      2.00000
     11     -10.6151      2.00000
     12     -10.6151      2.00000
     13     -10.5824      2.00000
     14     -10.5824      2.00000
     15     -10.4627      2.00000
     16     -10.4627      2.00000
     17     -10.3565      2.00000
     18     -10.3565      2.00000
     19     -10.2075      2.00000
     20     -10.2075      2.00000
     21     -10.1881      2.00000
     22     -10.1881      2.00000
     23     -10.1691      2.00000
     24     -10.1691      2.00000
     25     -10.1479      2.00000
     26     -10.1479      2.00000
     27     -10.1133      2.00000
     28     -10.1133      2.00000
     29     -10.0934      2.00000
     30     -10.0934      2.00000
     31     -10.0601      2.00000
     32     -10.0601      2.00000
     33      -5.5476      2.00000
     34      -5.5476      2.00000
     35      -5.2718      2.00000
     36      -5.2718      2.00000
     37      -5.0770      2.00000
     38      -5.0770      2.00000
     39      -5.0315      2.00000
     40      -5.0315      2.00000
     41      -4.8091      2.00000
     42      -4.8091      2.00000
     43      -4.6334      2.00000
     44      -4.6334      2.00000
     45       2.3500      2.00000
     46       2.3500      2.00000
     47       2.5774      2.00000
     48       2.5774      2.00000
     49       2.8948      2.00000
     50       2.8948      2.00000
     51       3.0336      2.00000
     52       3.0336      2.00000
     53       3.2821      2.00000
     54       3.2822      2.00000
     55       3.4181      2.00000
     56       3.4181      2.00000
     57       3.4969      2.00000
     58       3.4969      2.00000
     59       3.7527      2.00000
     60       3.7527      2.00000
     61       3.8234      2.00000
     62       3.8234      2.00000
     63       3.9637      2.00000
     64       3.9637      2.00000
     65       4.0503      2.00000
     66       4.0503      2.00000
     67       4.5728      2.00000
     68       4.5728      2.00000
     69       4.7782      2.00000
     70       4.7782      2.00000
     71       4.9042      2.00000
     72       4.9042      2.00000
     73       5.0633      2.00000
     74       5.0633      2.00000
     75       5.1444      2.00000
     76       5.1444      2.00000
     77       5.3057      2.00000
     78       5.3057      2.00000
     79       5.6886      2.00000
     80       5.6886      2.00000
     81       7.3138      2.02731
     82       7.3138      2.02731
     83       7.4669      1.24767
     84       7.4669      1.24766
     85       7.5486      0.57542
     86       7.5486      0.57541
     87       7.5711      0.41429
     88       7.5712      0.41428
     89       7.5897      0.29800
     90       7.5897      0.29800
     91       7.6057      0.21111
     92       7.6057      0.21110
     93       7.6530      0.02900
     94       7.6530      0.02899
     95       7.6797     -0.02813
     96       7.6797     -0.02813
     97       7.6832     -0.03364
     98       7.6832     -0.03364
     99       7.6968     -0.05057
    100       7.6968     -0.05057
    101       7.7134     -0.06364
    102       7.7134     -0.06364
    103       7.7423     -0.07091
    104       7.7423     -0.07091

 k-point    13 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.3653      2.00000
      2     -27.3653      2.00000
      3     -27.3618      2.00000
      4     -27.3618      2.00000
      5     -27.3225      2.00000
      6     -27.3225      2.00000
      7     -27.3165      2.00000
      8     -27.3164      2.00000
      9     -10.6788      2.00000
     10     -10.6788      2.00000
     11     -10.6525      2.00000
     12     -10.6525      2.00000
     13     -10.6043      2.00000
     14     -10.6043      2.00000
     15     -10.5224      2.00000
     16     -10.5224      2.00000
     17     -10.3857      2.00000
     18     -10.3857      2.00000
     19     -10.3157      2.00000
     20     -10.3157      2.00000
     21     -10.3074      2.00000
     22     -10.3074      2.00000
     23     -10.2823      2.00000
     24     -10.2823      2.00000
     25     -10.2024      2.00000
     26     -10.2024      2.00000
     27     -10.1607      2.00000
     28     -10.1607      2.00000
     29     -10.1188      2.00000
     30     -10.1188      2.00000
     31     -10.0532      2.00000
     32     -10.0532      2.00000
     33      -5.3966      2.00000
     34      -5.3966      2.00000
     35      -5.1981      2.00000
     36      -5.1981      2.00000
     37      -5.0076      2.00000
     38      -5.0076      2.00000
     39      -4.9346      2.00000
     40      -4.9346      2.00000
     41      -4.9096      2.00000
     42      -4.9096      2.00000
     43      -4.7726      2.00000
     44      -4.7726      2.00000
     45       2.2927      2.00000
     46       2.2927      2.00000
     47       2.5767      2.00000
     48       2.5767      2.00000
     49       2.7007      2.00000
     50       2.7007      2.00000
     51       3.0625      2.00000
     52       3.0625      2.00000
     53       3.1926      2.00000
     54       3.1926      2.00000
     55       3.3293      2.00000
     56       3.3293      2.00000
     57       3.5842      2.00000
     58       3.5842      2.00000
     59       3.6667      2.00000
     60       3.6667      2.00000
     61       3.9221      2.00000
     62       3.9221      2.00000
     63       3.9773      2.00000
     64       3.9773      2.00000
     65       4.2261      2.00000
     66       4.2261      2.00000
     67       4.5019      2.00000
     68       4.5019      2.00000
     69       4.7057      2.00000
     70       4.7057      2.00000
     71       4.8261      2.00000
     72       4.8261      2.00000
     73       4.9707      2.00000
     74       4.9708      2.00000
     75       5.0472      2.00000
     76       5.0472      2.00000
     77       5.2663      2.00000
     78       5.2663      2.00000
     79       5.6922      2.00000
     80       5.6922      2.00000
     81       7.3729      1.85596
     82       7.3729      1.85595
     83       7.5193      0.80867
     84       7.5193      0.80866
     85       7.5438      0.61139
     86       7.5438      0.61138
     87       7.5912      0.28949
     88       7.5912      0.28948
     89       7.5958      0.26371
     90       7.5958      0.26371
     91       7.6197      0.14575
     92       7.6197      0.14575
     93       7.6442      0.05472
     94       7.6442      0.05472
     95       7.6652     -0.00071
     96       7.6652     -0.00071
     97       7.6810     -0.03030
     98       7.6810     -0.03030
     99       7.6890     -0.04165
    100       7.6890     -0.04165
    101       7.7194     -0.06659
    102       7.7194     -0.06659
    103       7.7232     -0.06802
    104       7.7232     -0.06802

 k-point    14 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.3541      2.00000
      2     -27.3541      2.00000
      3     -27.3521      2.00000
      4     -27.3521      2.00000
      5     -27.3118      2.00000
      6     -27.3118      2.00000
      7     -27.3084      2.00000
      8     -27.3084      2.00000
      9     -10.8021      2.00000
     10     -10.8021      2.00000
     11     -10.7749      2.00000
     12     -10.7749      2.00000
     13     -10.6095      2.00000
     14     -10.6095      2.00000
     15     -10.5705      2.00000
     16     -10.5705      2.00000
     17     -10.5062      2.00000
     18     -10.5062      2.00000
     19     -10.3566      2.00000
     20     -10.3566      2.00000
     21     -10.2926      2.00000
     22     -10.2926      2.00000
     23     -10.2679      2.00000
     24     -10.2679      2.00000
     25     -10.1945      2.00000
     26     -10.1945      2.00000
     27     -10.1638      2.00000
     28     -10.1638      2.00000
     29     -10.1013      2.00000
     30     -10.1013      2.00000
     31     -10.0558      2.00000
     32     -10.0558      2.00000
     33      -5.4148      2.00000
     34      -5.4148      2.00000
     35      -5.2956      2.00000
     36      -5.2956      2.00000
     37      -5.0697      2.00000
     38      -5.0697      2.00000
     39      -5.0032      2.00000
     40      -5.0032      2.00000
     41      -4.7375      2.00000
     42      -4.7375      2.00000
     43      -4.6484      2.00000
     44      -4.6484      2.00000
     45       2.3528      2.00000
     46       2.3528      2.00000
     47       2.4069      2.00000
     48       2.4069      2.00000
     49       2.6734      2.00000
     50       2.6734      2.00000
     51       3.0118      2.00000
     52       3.0118      2.00000
     53       3.1591      2.00000
     54       3.1591      2.00000
     55       3.2700      2.00000
     56       3.2700      2.00000
     57       3.3788      2.00000
     58       3.3788      2.00000
     59       3.7543      2.00000
     60       3.7543      2.00000
     61       3.9254      2.00000
     62       3.9254      2.00000
     63       3.9896      2.00000
     64       3.9896      2.00000
     65       4.3058      2.00000
     66       4.3058      2.00000
     67       4.5256      2.00000
     68       4.5256      2.00000
     69       4.6080      2.00000
     70       4.6080      2.00000
     71       4.7403      2.00000
     72       4.7403      2.00000
     73       4.8707      2.00000
     74       4.8707      2.00000
     75       5.0830      2.00000
     76       5.0830      2.00000
     77       5.2237      2.00000
     78       5.2237      2.00000
     79       5.6902      2.00000
     80       5.6902      2.00000
     81       7.4132      1.64145
     82       7.4132      1.64145
     83       7.5098      0.88721
     84       7.5098      0.88720
     85       7.5575      0.50922
     86       7.5575      0.50921
     87       7.5970      0.25673
     88       7.5970      0.25671
     89       7.6185      0.15112
     90       7.6185      0.15111
     91       7.6240      0.12782
     92       7.6240      0.12781
     93       7.6436      0.05666
     94       7.6436      0.05666
     95       7.6603      0.01048
     96       7.6603      0.01047
     97       7.6910     -0.04414
     98       7.6910     -0.04414
     99       7.7010     -0.05464
    100       7.7010     -0.05464
    101       7.7369     -0.07075
    102       7.7373     -0.07078
    103       7.7462     -0.07075
    104       7.7545     -0.06972

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.3489      2.00000
      2     -27.3489      2.00000
      3     -27.3489      2.00000
      4     -27.3489      2.00000
      5     -27.3062      2.00000
      6     -27.3062      2.00000
      7     -27.3062      2.00000
      8     -27.3062      2.00000
      9     -10.8634      2.00000
     10     -10.8634      2.00000
     11     -10.8634      2.00000
     12     -10.8634      2.00000
     13     -10.6499      2.00000
     14     -10.6499      2.00000
     15     -10.6499      2.00000
     16     -10.6499      2.00000
     17     -10.4000      2.00000
     18     -10.4000      2.00000
     19     -10.4000      2.00000
     20     -10.4000      2.00000
     21     -10.2551      2.00000
     22     -10.2551      2.00000
     23     -10.2551      2.00000
     24     -10.2551      2.00000
     25     -10.1789      2.00000
     26     -10.1789      2.00000
     27     -10.1789      2.00000
     28     -10.1789      2.00000
     29     -10.0743      2.00000
     30     -10.0743      2.00000
     31     -10.0743      2.00000
     32     -10.0743      2.00000
     33      -5.4214      2.00000
     34      -5.4214      2.00000
     35      -5.4214      2.00000
     36      -5.4214      2.00000
     37      -5.0566      2.00000
     38      -5.0566      2.00000
     39      -5.0566      2.00000
     40      -5.0566      2.00000
     41      -4.6091      2.00000
     42      -4.6091      2.00000
     43      -4.6091      2.00000
     44      -4.6091      2.00000
     45       2.3867      2.00000
     46       2.3867      2.00000
     47       2.3867      2.00000
     48       2.3867      2.00000
     49       2.7945      2.00000
     50       2.7945      2.00000
     51       2.7945      2.00000
     52       2.7945      2.00000
     53       3.0982      2.00000
     54       3.0982      2.00000
     55       3.0982      2.00000
     56       3.0982      2.00000
     57       3.6282      2.00000
     58       3.6282      2.00000
     59       3.6282      2.00000
     60       3.6282      2.00000
     61       4.0026      2.00000
     62       4.0026      2.00000
     63       4.0026      2.00000
     64       4.0026      2.00000
     65       4.3420      2.00000
     66       4.3420      2.00000
     67       4.3420      2.00000
     68       4.3420      2.00000
     69       4.6225      2.00000
     70       4.6225      2.00000
     71       4.6225      2.00000
     72       4.6225      2.00000
     73       4.9667      2.00000
     74       4.9667      2.00000
     75       4.9667      2.00000
     76       4.9667      2.00000
     77       5.5177      2.00000
     78       5.5177      2.00000
     79       5.5177      2.00000
     80       5.5177      2.00000
     81       7.4656      1.25762
     82       7.4656      1.25761
     83       7.4656      1.25758
     84       7.4656      1.25757
     85       7.5791      0.36287
     86       7.5791      0.36285
     87       7.5791      0.36285
     88       7.5791      0.36284
     89       7.6247      0.12470
     90       7.6247      0.12469
     91       7.6247      0.12468
     92       7.6247      0.12467
     93       7.6501      0.03727
     94       7.6501      0.03726
     95       7.6501      0.03726
     96       7.6501      0.03726
     97       7.7210     -0.06725
     98       7.7210     -0.06725
     99       7.7210     -0.06725
    100       7.7210     -0.06725
    101       7.7559     -0.06945
    102       7.7565     -0.06933
    103       7.7576     -0.06911
    104       7.7619     -0.06812

 k-point    16 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.3967      2.00000
      2     -27.3967      2.00000
      3     -27.3611      2.00000
      4     -27.3611      2.00000
      5     -27.3395      2.00000
      6     -27.3395      2.00000
      7     -27.3248      2.00000
      8     -27.3248      2.00000
      9     -10.8764      2.00000
     10     -10.8764      2.00000
     11     -10.7244      2.00000
     12     -10.7244      2.00000
     13     -10.6463      2.00000
     14     -10.6463      2.00000
     15     -10.4094      2.00000
     16     -10.4094      2.00000
     17     -10.2315      2.00000
     18     -10.2315      2.00000
     19     -10.1835      2.00000
     20     -10.1835      2.00000
     21     -10.1428      2.00000
     22     -10.1428      2.00000
     23     -10.1119      2.00000
     24     -10.1119      2.00000
     25     -10.0639      2.00000
     26     -10.0639      2.00000
     27     -10.0603      2.00000
     28     -10.0603      2.00000
     29     -10.0374      2.00000
     30     -10.0374      2.00000
     31     -10.0098      2.00000
     32     -10.0098      2.00000
     33      -6.0835      2.00000
     34      -6.0835      2.00000
     35      -5.2826      2.00000
     36      -5.2826      2.00000
     37      -5.0608      2.00000
     38      -5.0608      2.00000
     39      -4.8540      2.00000
     40      -4.8540      2.00000
     41      -4.6827      2.00000
     42      -4.6827      2.00000
     43      -4.4840      2.00000
     44      -4.4840      2.00000
     45       1.9335      2.00000
     46       1.9335      2.00000
     47       2.5579      2.00000
     48       2.5579      2.00000
     49       2.9486      2.00000
     50       2.9486      2.00000
     51       3.1914      2.00000
     52       3.1914      2.00000
     53       3.2362      2.00000
     54       3.2362      2.00000
     55       3.6078      2.00000
     56       3.6078      2.00000
     57       3.6573      2.00000
     58       3.6573      2.00000
     59       3.7547      2.00000
     60       3.7547      2.00000
     61       3.8957      2.00000
     62       3.8958      2.00000
     63       4.0854      2.00000
     64       4.0854      2.00000
     65       4.4049      2.00000
     66       4.4049      2.00000
     67       4.4079      2.00000
     68       4.4079      2.00000
     69       4.5826      2.00000
     70       4.5826      2.00000
     71       4.7605      2.00000
     72       4.7605      2.00000
     73       4.9729      2.00000
     74       4.9729      2.00000
     75       5.3450      2.00000
     76       5.3450      2.00000
     77       5.4211      2.00000
     78       5.4211      2.00000
     79       5.6324      2.00000
     80       5.6324      2.00000
     81       6.9153      2.00031
     82       6.9153      2.00031
     83       7.4468      1.40661
     84       7.4468      1.40659
     85       7.5098      0.88759
     86       7.5098      0.88755
     87       7.5808      0.35221
     88       7.5808      0.35220
     89       7.6239      0.12803
     90       7.6239      0.12802
     91       7.6428      0.05919
     92       7.6428      0.05919
     93       7.6616      0.00738
     94       7.6616      0.00737
     95       7.6730     -0.01662
     96       7.6730     -0.01662
     97       7.6829     -0.03315
     98       7.6829     -0.03316
     99       7.6926     -0.04597
    100       7.6926     -0.04597
    101       7.6971     -0.05092
    102       7.6971     -0.05092
    103       7.7475     -0.07065
    104       7.7475     -0.07065

 k-point    17 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.3920      2.00000
      2     -27.3920      2.00000
      3     -27.3570      2.00000
      4     -27.3570      2.00000
      5     -27.3353      2.00000
      6     -27.3353      2.00000
      7     -27.3214      2.00000
      8     -27.3214      2.00000
      9     -10.8304      2.00000
     10     -10.8304      2.00000
     11     -10.6849      2.00000
     12     -10.6849      2.00000
     13     -10.6277      2.00000
     14     -10.6277      2.00000
     15     -10.4124      2.00000
     16     -10.4124      2.00000
     17     -10.2888      2.00000
     18     -10.2888      2.00000
     19     -10.2400      2.00000
     20     -10.2400      2.00000
     21     -10.1674      2.00000
     22     -10.1674      2.00000
     23     -10.1427      2.00000
     24     -10.1427      2.00000
     25     -10.1200      2.00000
     26     -10.1200      2.00000
     27     -10.1116      2.00000
     28     -10.1116      2.00000
     29     -10.0752      2.00000
     30     -10.0752      2.00000
     31     -10.0462      2.00000
     32     -10.0462      2.00000
     33      -5.9077      2.00000
     34      -5.9077      2.00000
     35      -5.2019      2.00000
     36      -5.2019      2.00000
     37      -5.0026      2.00000
     38      -5.0026      2.00000
     39      -4.9030      2.00000
     40      -4.9030      2.00000
     41      -4.7858      2.00000
     42      -4.7858      2.00000
     43      -4.5698      2.00000
     44      -4.5698      2.00000
     45       2.1502      2.00000
     46       2.1502      2.00000
     47       2.5167      2.00000
     48       2.5167      2.00000
     49       2.9800      2.00000
     50       2.9800      2.00000
     51       3.1402      2.00000
     52       3.1402      2.00000
     53       3.3345      2.00000
     54       3.3345      2.00000
     55       3.4460      2.00000
     56       3.4460      2.00000
     57       3.5976      2.00000
     58       3.5976      2.00000
     59       3.7258      2.00000
     60       3.7258      2.00000
     61       4.0492      2.00000
     62       4.0492      2.00000
     63       4.0722      2.00000
     64       4.0722      2.00000
     65       4.1431      2.00000
     66       4.1431      2.00000
     67       4.4542      2.00000
     68       4.4542      2.00000
     69       4.5802      2.00000
     70       4.5802      2.00000
     71       4.6808      2.00000
     72       4.6808      2.00000
     73       4.9813      2.00000
     74       4.9813      2.00000
     75       5.0795      2.00000
     76       5.0795      2.00000
     77       5.5186      2.00000
     78       5.5186      2.00000
     79       5.6170      2.00000
     80       5.6170      2.00000
     81       7.0722      2.01060
     82       7.0722      2.01060
     83       7.4793      1.14458
     84       7.4793      1.14457
     85       7.5255      0.75767
     86       7.5255      0.75766
     87       7.5630      0.47030
     88       7.5630      0.47030
     89       7.6191      0.14842
     90       7.6191      0.14841
     91       7.6280      0.11169
     92       7.6280      0.11169
     93       7.6593      0.01284
     94       7.6593      0.01284
     95       7.6664     -0.00341
     96       7.6664     -0.00341
     97       7.6721     -0.01475
     98       7.6721     -0.01475
     99       7.6908     -0.04379
    100       7.6908     -0.04379
    101       7.6976     -0.05138
    102       7.6976     -0.05138
    103       7.7434     -0.07089
    104       7.7434     -0.07089

 k-point    18 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.3805      2.00000
      2     -27.3805      2.00000
      3     -27.3475      2.00000
      4     -27.3475      2.00000
      5     -27.3245      2.00000
      6     -27.3245      2.00000
      7     -27.3138      2.00000
      8     -27.3138      2.00000
      9     -10.7099      2.00000
     10     -10.7099      2.00000
     11     -10.6601      2.00000
     12     -10.6601      2.00000
     13     -10.5948      2.00000
     14     -10.5948      2.00000
     15     -10.5141      2.00000
     16     -10.5141      2.00000
     17     -10.4322      2.00000
     18     -10.4322      2.00000
     19     -10.4005      2.00000
     20     -10.4005      2.00000
     21     -10.2790      2.00000
     22     -10.2790      2.00000
     23     -10.2411      2.00000
     24     -10.2411      2.00000
     25     -10.1659      2.00000
     26     -10.1659      2.00000
     27     -10.1317      2.00000
     28     -10.1317      2.00000
     29     -10.1062      2.00000
     30     -10.1062      2.00000
     31     -10.0311      2.00000
     32     -10.0311      2.00000
     33      -5.5284      2.00000
     34      -5.5283      2.00000
     35      -5.1853      2.00000
     36      -5.1853      2.00000
     37      -5.0440      2.00000
     38      -5.0440      2.00000
     39      -4.9390      2.00000
     40      -4.9390      2.00000
     41      -4.8041      2.00000
     42      -4.8041      2.00000
     43      -4.7503      2.00000
     44      -4.7503      2.00000
     45       2.4655      2.00000
     46       2.4655      2.00000
     47       2.6918      2.00000
     48       2.6918      2.00000
     49       2.8655      2.00000
     50       2.8655      2.00000
     51       2.9394      2.00000
     52       2.9394      2.00000
     53       3.1496      2.00000
     54       3.1496      2.00000
     55       3.3612      2.00000
     56       3.3612      2.00000
     57       3.5955      2.00000
     58       3.5955      2.00000
     59       3.8468      2.00000
     60       3.8468      2.00000
     61       3.9419      2.00000
     62       3.9419      2.00000
     63       4.0013      2.00000
     64       4.0013      2.00000
     65       4.2453      2.00000
     66       4.2453      2.00000
     67       4.4314      2.00000
     68       4.4314      2.00000
     69       4.5129      2.00000
     70       4.5129      2.00000
     71       4.6830      2.00000
     72       4.6830      2.00000
     73       4.7187      2.00000
     74       4.7187      2.00000
     75       5.0857      2.00000
     76       5.0857      2.00000
     77       5.2884      2.00000
     78       5.2884      2.00000
     79       5.5564      2.00000
     80       5.5564      2.00000
     81       7.3488      1.94523
     82       7.3488      1.94522
     83       7.5200      0.80246
     84       7.5200      0.80245
     85       7.5485      0.57616
     86       7.5485      0.57616
     87       7.5653      0.45408
     88       7.5653      0.45407
     89       7.5897      0.29841
     90       7.5897      0.29840
     91       7.6084      0.19767
     92       7.6084      0.19767
     93       7.6394      0.07014
     94       7.6394      0.07013
     95       7.6401      0.06790
     96       7.6401      0.06789
     97       7.6824     -0.03240
     98       7.6824     -0.03240
     99       7.7027     -0.05615
    100       7.7027     -0.05615
    101       7.7121     -0.06289
    102       7.7121     -0.06289
    103       7.7456     -0.07078
    104       7.7457     -0.07078

 k-point    19 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.3690      2.00000
      2     -27.3690      2.00000
      3     -27.3378      2.00000
      4     -27.3377      2.00000
      5     -27.3128      2.00000
      6     -27.3128      2.00000
      7     -27.3068      2.00000
      8     -27.3068      2.00000
      9     -10.8700      2.00000
     10     -10.8700      2.00000
     11     -10.6564      2.00000
     12     -10.6564      2.00000
     13     -10.6333      2.00000
     14     -10.6333      2.00000
     15     -10.5660      2.00000
     16     -10.5660      2.00000
     17     -10.4898      2.00000
     18     -10.4898      2.00000
     19     -10.4200      2.00000
     20     -10.4200      2.00000
     21     -10.3659      2.00000
     22     -10.3659      2.00000
     23     -10.2636      2.00000
     24     -10.2636      2.00000
     25     -10.1659      2.00000
     26     -10.1659      2.00000
     27     -10.1401      2.00000
     28     -10.1401      2.00000
     29     -10.1020      2.00000
     30     -10.1020      2.00000
     31     -10.0156      2.00000
     32     -10.0156      2.00000
     33      -5.5207      2.00000
     34      -5.5207      2.00000
     35      -5.2017      2.00000
     36      -5.2017      2.00000
     37      -5.0781      2.00000
     38      -5.0780      2.00000
     39      -4.9890      2.00000
     40      -4.9890      2.00000
     41      -4.7181      2.00000
     42      -4.7181      2.00000
     43      -4.6947      2.00000
     44      -4.6947      2.00000
     45       2.4437      2.00000
     46       2.4437      2.00000
     47       2.5448      2.00000
     48       2.5448      2.00000
     49       2.6596      2.00000
     50       2.6596      2.00000
     51       2.9877      2.00000
     52       2.9877      2.00000
     53       3.1350      2.00000
     54       3.1350      2.00000
     55       3.3960      2.00000
     56       3.3960      2.00000
     57       3.6752      2.00000
     58       3.6752      2.00000
     59       3.7852      2.00000
     60       3.7852      2.00000
     61       3.9456      2.00000
     62       3.9456      2.00000
     63       4.1413      2.00000
     64       4.1413      2.00000
     65       4.2338      2.00000
     66       4.2338      2.00000
     67       4.3782      2.00000
     68       4.3782      2.00000
     69       4.5197      2.00000
     70       4.5197      2.00000
     71       4.7427      2.00000
     72       4.7427      2.00000
     73       4.8270      2.00000
     74       4.8270      2.00000
     75       4.9800      2.00000
     76       4.9800      2.00000
     77       5.0462      2.00000
     78       5.0462      2.00000
     79       5.3839      2.00000
     80       5.3839      2.00000
     81       7.4918      1.03931
     82       7.4918      1.03929
     83       7.5170      0.82700
     84       7.5170      0.82699
     85       7.5448      0.60382
     86       7.5448      0.60380
     87       7.5602      0.48968
     88       7.5602      0.48968
     89       7.5926      0.28128
     90       7.5926      0.28127
     91       7.6201      0.14419
     92       7.6201      0.14418
     93       7.6282      0.11070
     94       7.6282      0.11070
     95       7.6387      0.07255
     96       7.6387      0.07255
     97       7.7061     -0.05883
     98       7.7061     -0.05884
     99       7.7168     -0.06540
    100       7.7168     -0.06540
    101       7.7366     -0.07073
    102       7.7367     -0.07073
    103       7.7661     -0.06698
    104       7.7670     -0.06671

 k-point    20 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.3643      2.00000
      2     -27.3643      2.00000
      3     -27.3335      2.00000
      4     -27.3335      2.00000
      5     -27.3066      2.00000
      6     -27.3066      2.00000
      7     -27.3053      2.00000
      8     -27.3053      2.00000
      9     -10.9621      2.00000
     10     -10.9621      2.00000
     11     -10.7224      2.00000
     12     -10.7224      2.00000
     13     -10.7063      2.00000
     14     -10.7063      2.00000
     15     -10.5413      2.00000
     16     -10.5413      2.00000
     17     -10.4989      2.00000
     18     -10.4989      2.00000
     19     -10.3712      2.00000
     20     -10.3712      2.00000
     21     -10.3217      2.00000
     22     -10.3217      2.00000
     23     -10.2522      2.00000
     24     -10.2522      2.00000
     25     -10.2275      2.00000
     26     -10.2275      2.00000
     27     -10.1301      2.00000
     28     -10.1301      2.00000
     29     -10.0958      2.00000
     30     -10.0957      2.00000
     31     -10.0093      2.00000
     32     -10.0093      2.00000
     33      -5.6252      2.00000
     34      -5.6252      2.00000
     35      -5.2279      2.00000
     36      -5.2278      2.00000
     37      -5.1883      2.00000
     38      -5.1883      2.00000
     39      -4.7572      2.00000
     40      -4.7572      2.00000
     41      -4.7394      2.00000
     42      -4.7394      2.00000
     43      -4.6605      2.00000
     44      -4.6605      2.00000
     45       2.3018      2.00000
     46       2.3018      2.00000
     47       2.4914      2.00000
     48       2.4914      2.00000
     49       2.6562      2.00000
     50       2.6562      2.00000
     51       2.8401      2.00000
     52       2.8401      2.00000
     53       3.1570      2.00000
     54       3.1570      2.00000
     55       3.6031      2.00000
     56       3.6031      2.00000
     57       3.6187      2.00000
     58       3.6187      2.00000
     59       3.7890      2.00000
     60       3.7890      2.00000
     61       4.0086      2.00000
     62       4.0086      2.00000
     63       4.1245      2.00000
     64       4.1246      2.00000
     65       4.2858      2.00000
     66       4.2858      2.00000
     67       4.4189      2.00000
     68       4.4189      2.00000
     69       4.5386      2.00000
     70       4.5386      2.00000
     71       4.5949      2.00000
     72       4.5949      2.00000
     73       4.9456      2.00000
     74       4.9456      2.00000
     75       4.9478      2.00000
     76       4.9478      2.00000
     77       5.0666      2.00000
     78       5.0666      2.00000
     79       5.2466      2.00000
     80       5.2466      2.00000
     81       7.4883      1.06895
     82       7.4883      1.06893
     83       7.4945      1.01677
     84       7.4945      1.01676
     85       7.5548      0.52886
     86       7.5548      0.52885
     87       7.5808      0.35206
     88       7.5808      0.35203
     89       7.6069      0.20531
     90       7.6069      0.20530
     91       7.6135      0.17350
     92       7.6135      0.17349
     93       7.6324      0.09478
     94       7.6324      0.09477
     95       7.6432      0.05791
     96       7.6432      0.05790
     97       7.7199     -0.06681
     98       7.7199     -0.06682
     99       7.7380     -0.07082
    100       7.7380     -0.07082
    101       7.7411     -0.07091
    102       7.7411     -0.07091
    103       7.7754     -0.06394
    104       7.7797     -0.06234

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.3913      2.00000
      2     -27.3913      2.00000
      3     -27.3656      2.00000
      4     -27.3656      2.00000
      5     -27.3385      2.00000
      6     -27.3385      2.00000
      7     -27.3262      2.00000
      8     -27.3262      2.00000
      9     -10.8361      2.00000
     10     -10.8361      2.00000
     11     -10.7249      2.00000
     12     -10.7249      2.00000
     13     -10.6211      2.00000
     14     -10.6211      2.00000
     15     -10.4070      2.00000
     16     -10.4070      2.00000
     17     -10.2781      2.00000
     18     -10.2781      2.00000
     19     -10.1847      2.00000
     20     -10.1847      2.00000
     21     -10.1490      2.00000
     22     -10.1490      2.00000
     23     -10.1293      2.00000
     24     -10.1293      2.00000
     25     -10.0673      2.00000
     26     -10.0673      2.00000
     27     -10.0625      2.00000
     28     -10.0624      2.00000
     29     -10.0493      2.00000
     30     -10.0493      2.00000
     31     -10.0134      2.00000
     32     -10.0134      2.00000
     33      -5.9143      2.00000
     34      -5.9143      2.00000
     35      -5.2749      2.00000
     36      -5.2749      2.00000
     37      -5.0913      2.00000
     38      -5.0913      2.00000
     39      -4.9546      2.00000
     40      -4.9546      2.00000
     41      -4.6862      2.00000
     42      -4.6862      2.00000
     43      -4.5362      2.00000
     44      -4.5362      2.00000
     45       2.0757      2.00000
     46       2.0757      2.00000
     47       2.6248      2.00000
     48       2.6248      2.00000
     49       3.0256      2.00000
     50       3.0256      2.00000
     51       3.1863      2.00000
     52       3.1863      2.00000
     53       3.3365      2.00000
     54       3.3365      2.00000
     55       3.3480      2.00000
     56       3.3480      2.00000
     57       3.5153      2.00000
     58       3.5153      2.00000
     59       3.6785      2.00000
     60       3.6785      2.00000
     61       3.9074      2.00000
     62       3.9074      2.00000
     63       3.9809      2.00000
     64       3.9809      2.00000
     65       4.3277      2.00000
     66       4.3277      2.00000
     67       4.5535      2.00000
     68       4.5535      2.00000
     69       4.7193      2.00000
     70       4.7193      2.00000
     71       4.7566      2.00000
     72       4.7566      2.00000
     73       4.9882      2.00000
     74       4.9882      2.00000
     75       5.2319      2.00000
     76       5.2319      2.00000
     77       5.3477      2.00000
     78       5.3477      2.00000
     79       5.7636      2.00000
     80       5.7636      2.00000
     81       7.0759      2.01130
     82       7.0759      2.01130
     83       7.4505      1.37786
     84       7.4505      1.37784
     85       7.5147      0.84646
     86       7.5147      0.84641
     87       7.5735      0.39883
     88       7.5735      0.39882
     89       7.6118      0.18152
     90       7.6118      0.18150
     91       7.6378      0.07578
     92       7.6378      0.07577
     93       7.6520      0.03169
     94       7.6521      0.03168
     95       7.6752     -0.02060
     96       7.6752     -0.02061
     97       7.6878     -0.03997
     98       7.6878     -0.03997
     99       7.6934     -0.04694
    100       7.6934     -0.04694
    101       7.7078     -0.06006
    102       7.7078     -0.06006
    103       7.7500     -0.07038
    104       7.7500     -0.07038

 k-point    22 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.3868      2.00000
      2     -27.3868      2.00000
      3     -27.3617      2.00000
      4     -27.3617      2.00000
      5     -27.3343      2.00000
      6     -27.3343      2.00000
      7     -27.3229      2.00000
      8     -27.3229      2.00000
      9     -10.7942      2.00000
     10     -10.7942      2.00000
     11     -10.6880      2.00000
     12     -10.6880      2.00000
     13     -10.6084      2.00000
     14     -10.6084      2.00000
     15     -10.3997      2.00000
     16     -10.3997      2.00000
     17     -10.3302      2.00000
     18     -10.3302      2.00000
     19     -10.2319      2.00000
     20     -10.2319      2.00000
     21     -10.1751      2.00000
     22     -10.1751      2.00000
     23     -10.1374      2.00000
     24     -10.1374      2.00000
     25     -10.1309      2.00000
     26     -10.1309      2.00000
     27     -10.1198      2.00000
     28     -10.1198      2.00000
     29     -10.0883      2.00000
     30     -10.0883      2.00000
     31     -10.0622      2.00000
     32     -10.0622      2.00000
     33      -5.7662      2.00000
     34      -5.7662      2.00000
     35      -5.2003      2.00000
     36      -5.2003      2.00000
     37      -5.0565      2.00000
     38      -5.0565      2.00000
     39      -4.9516      2.00000
     40      -4.9516      2.00000
     41      -4.7695      2.00000
     42      -4.7695      2.00000
     43      -4.6264      2.00000
     44      -4.6264      2.00000
     45       2.2144      2.00000
     46       2.2144      2.00000
     47       2.5736      2.00000
     48       2.5736      2.00000
     49       3.0148      2.00000
     50       3.0148      2.00000
     51       3.1075      2.00000
     52       3.1075      2.00000
     53       3.1936      2.00000
     54       3.1936      2.00000
     55       3.4402      2.00000
     56       3.4402      2.00000
     57       3.5753      2.00000
     58       3.5754      2.00000
     59       3.6507      2.00000
     60       3.6507      2.00000
     61       3.8846      2.00000
     62       3.8846      2.00000
     63       4.0739      2.00000
     64       4.0739      2.00000
     65       4.2209      2.00000
     66       4.2209      2.00000
     67       4.5338      2.00000
     68       4.5338      2.00000
     69       4.6367      2.00000
     70       4.6367      2.00000
     71       4.8238      2.00000
     72       4.8238      2.00000
     73       4.9177      2.00000
     74       4.9177      2.00000
     75       5.1025      2.00000
     76       5.1025      2.00000
     77       5.4184      2.00000
     78       5.4184      2.00000
     79       5.6935      2.00000
     80       5.6935      2.00000
     81       7.1909      2.05277
     82       7.1909      2.05277
     83       7.4774      1.16044
     84       7.4774      1.16043
     85       7.5389      0.64975
     86       7.5389      0.64972
     87       7.5569      0.51390
     88       7.5569      0.51390
     89       7.6072      0.20357
     90       7.6073      0.20355
     91       7.6291      0.10745
     92       7.6291      0.10744
     93       7.6487      0.04119
     94       7.6487      0.04119
     95       7.6672     -0.00497
     96       7.6672     -0.00498
     97       7.6800     -0.02870
     98       7.6800     -0.02871
     99       7.6982     -0.05197
    100       7.6982     -0.05197
    101       7.7110     -0.06223
    102       7.7110     -0.06223
    103       7.7409     -0.07091
    104       7.7409     -0.07091

 k-point    23 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.3755      2.00000
      2     -27.3755      2.00000
      3     -27.3520      2.00000
      4     -27.3520      2.00000
      5     -27.3238      2.00000
      6     -27.3238      2.00000
      7     -27.3149      2.00000
      8     -27.3149      2.00000
      9     -10.6915      2.00000
     10     -10.6915      2.00000
     11     -10.6548      2.00000
     12     -10.6548      2.00000
     13     -10.6013      2.00000
     14     -10.6013      2.00000
     15     -10.5240      2.00000
     16     -10.5240      2.00000
     17     -10.4229      2.00000
     18     -10.4229      2.00000
     19     -10.3601      2.00000
     20     -10.3601      2.00000
     21     -10.2959      2.00000
     22     -10.2959      2.00000
     23     -10.2443      2.00000
     24     -10.2443      2.00000
     25     -10.1755      2.00000
     26     -10.1755      2.00000
     27     -10.1399      2.00000
     28     -10.1399      2.00000
     29     -10.1092      2.00000
     30     -10.1092      2.00000
     31     -10.0562      2.00000
     32     -10.0562      2.00000
     33      -5.4688      2.00000
     34      -5.4688      2.00000
     35      -5.1938      2.00000
     36      -5.1938      2.00000
     37      -5.0247      2.00000
     38      -5.0247      2.00000
     39      -4.9392      2.00000
     40      -4.9392      2.00000
     41      -4.8306      2.00000
     42      -4.8306      2.00000
     43      -4.7781      2.00000
     44      -4.7781      2.00000
     45       2.4301      2.00000
     46       2.4301      2.00000
     47       2.5526      2.00000
     48       2.5526      2.00000
     49       2.7259      2.00000
     50       2.7259      2.00000
     51       3.0560      2.00000
     52       3.0560      2.00000
     53       3.2108      2.00000
     54       3.2108      2.00000
     55       3.3864      2.00000
     56       3.3864      2.00000
     57       3.5899      2.00000
     58       3.5899      2.00000
     59       3.7110      2.00000
     60       3.7110      2.00000
     61       3.9085      2.00000
     62       3.9085      2.00000
     63       3.9863      2.00000
     64       3.9863      2.00000
     65       4.2308      2.00000
     66       4.2308      2.00000
     67       4.5063      2.00000
     68       4.5063      2.00000
     69       4.5761      2.00000
     70       4.5761      2.00000
     71       4.7494      2.00000
     72       4.7494      2.00000
     73       4.8223      2.00000
     74       4.8223      2.00000
     75       5.1021      2.00000
     76       5.1021      2.00000
     77       5.3553      2.00000
     78       5.3554      2.00000
     79       5.5528      2.00000
     80       5.5528      2.00000
     81       7.3760      1.84228
     82       7.3760      1.84228
     83       7.4984      0.98372
     84       7.4984      0.98371
     85       7.5447      0.60492
     86       7.5447      0.60491
     87       7.5838      0.33313
     88       7.5838      0.33313
     89       7.5976      0.25395
     90       7.5976      0.25394
     91       7.6141      0.17089
     92       7.6141      0.17088
     93       7.6351      0.08526
     94       7.6351      0.08525
     95       7.6576      0.01719
     96       7.6576      0.01719
     97       7.6796     -0.02793
     98       7.6796     -0.02793
     99       7.7050     -0.05797
    100       7.7050     -0.05800
    101       7.7243     -0.06839
    102       7.7248     -0.06853
    103       7.7342     -0.07049
    104       7.7425     -0.07091

 k-point    24 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.3643      2.00000
      2     -27.3643      2.00000
      3     -27.3420      2.00000
      4     -27.3420      2.00000
      5     -27.3123      2.00000
      6     -27.3123      2.00000
      7     -27.3075      2.00000
      8     -27.3075      2.00000
      9     -10.8440      2.00000
     10     -10.8440      2.00000
     11     -10.7035      2.00000
     12     -10.7035      2.00000
     13     -10.6597      2.00000
     14     -10.6597      2.00000
     15     -10.5410      2.00000
     16     -10.5410      2.00000
     17     -10.4656      2.00000
     18     -10.4656      2.00000
     19     -10.4148      2.00000
     20     -10.4148      2.00000
     21     -10.3549      2.00000
     22     -10.3549      2.00000
     23     -10.2381      2.00000
     24     -10.2381      2.00000
     25     -10.1798      2.00000
     26     -10.1798      2.00000
     27     -10.1513      2.00000
     28     -10.1513      2.00000
     29     -10.0957      2.00000
     30     -10.0957      2.00000
     31     -10.0439      2.00000
     32     -10.0439      2.00000
     33      -5.4651      2.00000
     34      -5.4651      2.00000
     35      -5.2619      2.00000
     36      -5.2619      2.00000
     37      -5.1012      2.00000
     38      -5.1012      2.00000
     39      -4.9380      2.00000
     40      -4.9380      2.00000
     41      -4.7614      2.00000
     42      -4.7614      2.00000
     43      -4.6580      2.00000
     44      -4.6580      2.00000
     45       2.3350      2.00000
     46       2.3350      2.00000
     47       2.5191      2.00000
     48       2.5192      2.00000
     49       2.7981      2.00000
     50       2.7981      2.00000
     51       2.9206      2.00000
     52       2.9206      2.00000
     53       3.0768      2.00000
     54       3.0768      2.00000
     55       3.3407      2.00000
     56       3.3407      2.00000
     57       3.5269      2.00000
     58       3.5269      2.00000
     59       3.7341      2.00000
     60       3.7341      2.00000
     61       3.9783      2.00000
     62       3.9783      2.00000
     63       4.0522      2.00000
     64       4.0522      2.00000
     65       4.2955      2.00000
     66       4.2955      2.00000
     67       4.3916      2.00000
     68       4.3916      2.00000
     69       4.5857      2.00000
     70       4.5857      2.00000
     71       4.7599      2.00000
     72       4.7599      2.00000
     73       4.8616      2.00000
     74       4.8616      2.00000
     75       5.0543      2.00000
     76       5.0543      2.00000
     77       5.1846      2.00000
     78       5.1846      2.00000
     79       5.4851      2.00000
     80       5.4851      2.00000
     81       7.4388      1.46669
     82       7.4388      1.46668
     83       7.5128      0.86233
     84       7.5128      0.86232
     85       7.5567      0.51476
     86       7.5568      0.51474
     87       7.5768      0.37702
     88       7.5768      0.37701
     89       7.6063      0.20830
     90       7.6063      0.20830
     91       7.6244      0.12593
     92       7.6244      0.12592
     93       7.6352      0.08472
     94       7.6352      0.08471
     95       7.6556      0.02220
     96       7.6556      0.02220
     97       7.7026     -0.05605
     98       7.7026     -0.05605
     99       7.7138     -0.06385
    100       7.7138     -0.06385
    101       7.7333     -0.07038
    102       7.7334     -0.07039
    103       7.7409     -0.07091
    104       7.7409     -0.07091

 k-point    25 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.3597      2.00000
      2     -27.3597      2.00000
      3     -27.3379      2.00000
      4     -27.3379      2.00000
      5     -27.3064      2.00000
      6     -27.3064      2.00000
      7     -27.3056      2.00000
      8     -27.3056      2.00000
      9     -10.9307      2.00000
     10     -10.9307      2.00000
     11     -10.7747      2.00000
     12     -10.7746      2.00000
     13     -10.7097      2.00000
     14     -10.7097      2.00000
     15     -10.5742      2.00000
     16     -10.5742      2.00000
     17     -10.4396      2.00000
     18     -10.4396      2.00000
     19     -10.3767      2.00000
     20     -10.3767      2.00000
     21     -10.3249      2.00000
     22     -10.3249      2.00000
     23     -10.2230      2.00000
     24     -10.2230      2.00000
     25     -10.2019      2.00000
     26     -10.2019      2.00000
     27     -10.1575      2.00000
     28     -10.1575      2.00000
     29     -10.0913      2.00000
     30     -10.0913      2.00000
     31     -10.0368      2.00000
     32     -10.0368      2.00000
     33      -5.5443      2.00000
     34      -5.5443      2.00000
     35      -5.3033      2.00000
     36      -5.3032      2.00000
     37      -5.1952      2.00000
     38      -5.1952      2.00000
     39      -4.8307      2.00000
     40      -4.8307      2.00000
     41      -4.6739      2.00000
     42      -4.6739      2.00000
     43      -4.6388      2.00000
     44      -4.6388      2.00000
     45       2.3402      2.00000
     46       2.3402      2.00000
     47       2.4560      2.00000
     48       2.4560      2.00000
     49       2.6884      2.00000
     50       2.6884      2.00000
     51       2.8600      2.00000
     52       2.8600      2.00000
     53       3.1409      2.00000
     54       3.1409      2.00000
     55       3.3042      2.00000
     56       3.3042      2.00000
     57       3.4508      2.00000
     58       3.4508      2.00000
     59       3.8025      2.00000
     60       3.8025      2.00000
     61       4.0565      2.00000
     62       4.0565      2.00000
     63       4.0769      2.00000
     64       4.0769      2.00000
     65       4.3036      2.00000
     66       4.3036      2.00000
     67       4.3757      2.00000
     68       4.3757      2.00000
     69       4.5817      2.00000
     70       4.5817      2.00000
     71       4.6843      2.00000
     72       4.6843      2.00000
     73       4.9086      2.00000
     74       4.9086      2.00000
     75       4.9786      2.00000
     76       4.9786      2.00000
     77       5.2791      2.00000
     78       5.2791      2.00000
     79       5.3933      2.00000
     80       5.3933      2.00000
     81       7.4505      1.37830
     82       7.4505      1.37827
     83       7.4854      1.09325
     84       7.4854      1.09321
     85       7.5816      0.34678
     86       7.5816      0.34677
     87       7.5833      0.33659
     88       7.5833      0.33656
     89       7.6076      0.20202
     90       7.6076      0.20201
     91       7.6226      0.13366
     92       7.6226      0.13365
     93       7.6372      0.07792
     94       7.6372      0.07791
     95       7.6597      0.01185
     96       7.6597      0.01184
     97       7.7156     -0.06483
     98       7.7156     -0.06483
     99       7.7325     -0.07026
    100       7.7325     -0.07026
    101       7.7392     -0.07088
    102       7.7393     -0.07088
    103       7.7565     -0.06935
    104       7.7590     -0.06882

 k-point    26 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.3801      2.00000
      2     -27.3801      2.00000
      3     -27.3768      2.00000
      4     -27.3768      2.00000
      5     -27.3367      2.00000
      6     -27.3367      2.00000
      7     -27.3288      2.00000
      8     -27.3288      2.00000
      9     -10.8035      2.00000
     10     -10.8035      2.00000
     11     -10.7131      2.00000
     12     -10.7131      2.00000
     13     -10.5315      2.00000
     14     -10.5315      2.00000
     15     -10.4803      2.00000
     16     -10.4803      2.00000
     17     -10.3492      2.00000
     18     -10.3492      2.00000
     19     -10.1654      2.00000
     20     -10.1654      2.00000
     21     -10.1497      2.00000
     22     -10.1497      2.00000
     23     -10.1025      2.00000
     24     -10.1025      2.00000
     25     -10.0995      2.00000
     26     -10.0995      2.00000
     27     -10.0861      2.00000
     28     -10.0861      2.00000
     29     -10.0467      2.00000
     30     -10.0467      2.00000
     31     -10.0199      2.00000
     32     -10.0199      2.00000
     33      -5.5866      2.00000
     34      -5.5866      2.00000
     35      -5.4561      2.00000
     36      -5.4561      2.00000
     37      -5.1369      2.00000
     38      -5.1369      2.00000
     39      -4.9975      2.00000
     40      -4.9975      2.00000
     41      -4.7183      2.00000
     42      -4.7183      2.00000
     43      -4.5724      2.00000
     44      -4.5724      2.00000
     45       2.3763      2.00000
     46       2.3763      2.00000
     47       2.5577      2.00000
     48       2.5577      2.00000
     49       2.8551      2.00000
     50       2.8551      2.00000
     51       3.2653      2.00000
     52       3.2653      2.00000
     53       3.3786      2.00000
     54       3.3786      2.00000
     55       3.3950      2.00000
     56       3.3950      2.00000
     57       3.4645      2.00000
     58       3.4645      2.00000
     59       3.6282      2.00000
     60       3.6282      2.00000
     61       3.8317      2.00000
     62       3.8317      2.00000
     63       3.9236      2.00000
     64       3.9236      2.00000
     65       4.2505      2.00000
     66       4.2505      2.00000
     67       4.3274      2.00000
     68       4.3274      2.00000
     69       4.7056      2.00000
     70       4.7056      2.00000
     71       4.8658      2.00000
     72       4.8658      2.00000
     73       5.1049      2.00000
     74       5.1049      2.00000
     75       5.3335      2.00000
     76       5.3335      2.00000
     77       5.4588      2.00000
     78       5.4588      2.00000
     79       5.6096      2.00000
     80       5.6096      2.00000
     81       7.2621      2.07000
     82       7.2621      2.07000
     83       7.4408      1.45179
     84       7.4408      1.45178
     85       7.5550      0.52771
     86       7.5550      0.52770
     87       7.5554      0.52445
     88       7.5554      0.52444
     89       7.5861      0.31940
     90       7.5861      0.31940
     91       7.6077      0.20156
     92       7.6077      0.20156
     93       7.6695     -0.00973
     94       7.6695     -0.00973
     95       7.6705     -0.01171
     96       7.6705     -0.01171
     97       7.6907     -0.04369
     98       7.6907     -0.04369
     99       7.6918     -0.04509
    100       7.6918     -0.04509
    101       7.7153     -0.06466
    102       7.7153     -0.06466
    103       7.7649     -0.06731
    104       7.7649     -0.06731

 k-point    27 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.3758      2.00000
      2     -27.3758      2.00000
      3     -27.3726      2.00000
      4     -27.3726      2.00000
      5     -27.3326      2.00000
      6     -27.3325      2.00000
      7     -27.3253      2.00000
      8     -27.3253      2.00000
      9     -10.7636      2.00000
     10     -10.7636      2.00000
     11     -10.6834      2.00000
     12     -10.6834      2.00000
     13     -10.5235      2.00000
     14     -10.5234      2.00000
     15     -10.4943      2.00000
     16     -10.4943      2.00000
     17     -10.3378      2.00000
     18     -10.3378      2.00000
     19     -10.2103      2.00000
     20     -10.2103      2.00000
     21     -10.1810      2.00000
     22     -10.1810      2.00000
     23     -10.1646      2.00000
     24     -10.1646      2.00000
     25     -10.1347      2.00000
     26     -10.1347      2.00000
     27     -10.1073      2.00000
     28     -10.1073      2.00000
     29     -10.0979      2.00000
     30     -10.0979      2.00000
     31     -10.0862      2.00000
     32     -10.0862      2.00000
     33      -5.5042      2.00000
     34      -5.5042      2.00000
     35      -5.3619      2.00000
     36      -5.3619      2.00000
     37      -5.0753      2.00000
     38      -5.0753      2.00000
     39      -4.9722      2.00000
     40      -4.9722      2.00000
     41      -4.8006      2.00000
     42      -4.8006      2.00000
     43      -4.6562      2.00000
     44      -4.6562      2.00000
     45       2.3659      2.00000
     46       2.3659      2.00000
     47       2.5567      2.00000
     48       2.5567      2.00000
     49       2.8359      2.00000
     50       2.8359      2.00000
     51       3.0987      2.00000
     52       3.0987      2.00000
     53       3.3141      2.00000
     54       3.3141      2.00000
     55       3.4556      2.00000
     56       3.4556      2.00000
     57       3.4773      2.00000
     58       3.4773      2.00000
     59       3.6294      2.00000
     60       3.6294      2.00000
     61       3.9272      2.00000
     62       3.9272      2.00000
     63       3.9336      2.00000
     64       3.9336      2.00000
     65       4.0750      2.00000
     66       4.0750      2.00000
     67       4.5483      2.00000
     68       4.5483      2.00000
     69       4.8657      2.00000
     70       4.8657      2.00000
     71       4.9212      2.00000
     72       4.9212      2.00000
     73       4.9297      2.00000
     74       4.9297      2.00000
     75       5.0861      2.00000
     76       5.0861      2.00000
     77       5.3930      2.00000
     78       5.3930      2.00000
     79       5.6747      2.00000
     80       5.6747      2.00000
     81       7.3185      2.01925
     82       7.3185      2.01925
     83       7.4816      1.12540
     84       7.4816      1.12539
     85       7.5486      0.57488
     86       7.5486      0.57488
     87       7.5594      0.49553
     88       7.5594      0.49552
     89       7.5859      0.32094
     90       7.5859      0.32094
     91       7.6109      0.18578
     92       7.6109      0.18578
     93       7.6536      0.02734
     94       7.6536      0.02733
     95       7.6738     -0.01800
     96       7.6738     -0.01801
     97       7.6916     -0.04486
     98       7.6916     -0.04486
     99       7.6935     -0.04699
    100       7.6935     -0.04700
    101       7.7151     -0.06458
    102       7.7151     -0.06458
    103       7.7401     -0.07090
    104       7.7401     -0.07090

 k-point    28 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.3648      2.00000
      2     -27.3648      2.00000
      3     -27.3624      2.00000
      4     -27.3624      2.00000
      5     -27.3222      2.00000
      6     -27.3222      2.00000
      7     -27.3167      2.00000
      8     -27.3167      2.00000
      9     -10.6685      2.00000
     10     -10.6685      2.00000
     11     -10.6526      2.00000
     12     -10.6526      2.00000
     13     -10.5879      2.00000
     14     -10.5879      2.00000
     15     -10.5688      2.00000
     16     -10.5688      2.00000
     17     -10.3527      2.00000
     18     -10.3527      2.00000
     19     -10.3420      2.00000
     20     -10.3420      2.00000
     21     -10.2909      2.00000
     22     -10.2909      2.00000
     23     -10.2874      2.00000
     24     -10.2874      2.00000
     25     -10.1986      2.00000
     26     -10.1986      2.00000
     27     -10.1539      2.00000
     28     -10.1539      2.00000
     29     -10.1058      2.00000
     30     -10.1058      2.00000
     31     -10.0751      2.00000
     32     -10.0751      2.00000
     33      -5.3855      2.00000
     34      -5.3855      2.00000
     35      -5.2254      2.00000
     36      -5.2254      2.00000
     37      -5.0057      2.00000
     38      -5.0057      2.00000
     39      -4.9348      2.00000
     40      -4.9348      2.00000
     41      -4.8533      2.00000
     42      -4.8533      2.00000
     43      -4.8145      2.00000
     44      -4.8145      2.00000
     45       2.3440      2.00000
     46       2.3440      2.00000
     47       2.4957      2.00000
     48       2.4957      2.00000
     49       2.7076      2.00000
     50       2.7076      2.00000
     51       3.0456      2.00000
     52       3.0456      2.00000
     53       3.2086      2.00000
     54       3.2086      2.00000
     55       3.4192      2.00000
     56       3.4192      2.00000
     57       3.5153      2.00000
     58       3.5153      2.00000
     59       3.6935      2.00000
     60       3.6935      2.00000
     61       3.8896      2.00000
     62       3.8896      2.00000
     63       3.9529      2.00000
     64       3.9529      2.00000
     65       4.2413      2.00000
     66       4.2413      2.00000
     67       4.5708      2.00000
     68       4.5708      2.00000
     69       4.6535      2.00000
     70       4.6535      2.00000
     71       4.8995      2.00000
     72       4.8995      2.00000
     73       4.9540      2.00000
     74       4.9540      2.00000
     75       5.0202      2.00000
     76       5.0202      2.00000
     77       5.2260      2.00000
     78       5.2260      2.00000
     79       5.6947      2.00000
     80       5.6947      2.00000
     81       7.3827      1.81135
     82       7.3827      1.81134
     83       7.5304      0.71787
     84       7.5304      0.71787
     85       7.5343      0.68599
     86       7.5343      0.68599
     87       7.5634      0.46745
     88       7.5634      0.46745
     89       7.6150      0.16690
     90       7.6150      0.16690
     91       7.6179      0.15375
     92       7.6179      0.15374
     93       7.6413      0.06412
     94       7.6413      0.06412
     95       7.6773     -0.02412
     96       7.6773     -0.02412
     97       7.6847     -0.03572
     98       7.6847     -0.03572
     99       7.6871     -0.03911
    100       7.6871     -0.03911
    101       7.7201     -0.06686
    102       7.7201     -0.06686
    103       7.7220     -0.06762
    104       7.7220     -0.06762

 k-point    29 :       0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.3538      2.00000
      2     -27.3538      2.00000
      3     -27.3525      2.00000
      4     -27.3525      2.00000
      5     -27.3117      2.00000
      6     -27.3116      2.00000
      7     -27.3085      2.00000
      8     -27.3085      2.00000
      9     -10.7942      2.00000
     10     -10.7942      2.00000
     11     -10.7718      2.00000
     12     -10.7718      2.00000
     13     -10.6250      2.00000
     14     -10.6250      2.00000
     15     -10.6087      2.00000
     16     -10.6087      2.00000
     17     -10.4314      2.00000
     18     -10.4314      2.00000
     19     -10.3931      2.00000
     20     -10.3931      2.00000
     21     -10.2809      2.00000
     22     -10.2809      2.00000
     23     -10.2720      2.00000
     24     -10.2720      2.00000
     25     -10.1902      2.00000
     26     -10.1902      2.00000
     27     -10.1712      2.00000
     28     -10.1712      2.00000
     29     -10.0868      2.00000
     30     -10.0868      2.00000
     31     -10.0704      2.00000
     32     -10.0704      2.00000
     33      -5.3855      2.00000
     34      -5.3855      2.00000
     35      -5.3315      2.00000
     36      -5.3315      2.00000
     37      -5.0487      2.00000
     38      -5.0487      2.00000
     39      -5.0261      2.00000
     40      -5.0261      2.00000
     41      -4.6990      2.00000
     42      -4.6990      2.00000
     43      -4.6782      2.00000
     44      -4.6782      2.00000
     45       2.3865      2.00000
     46       2.3865      2.00000
     47       2.3956      2.00000
     48       2.3956      2.00000
     49       2.6318      2.00000
     50       2.6318      2.00000
     51       2.9907      2.00000
     52       2.9907      2.00000
     53       3.1815      2.00000
     54       3.1815      2.00000
     55       3.3111      2.00000
     56       3.3111      2.00000
     57       3.3962      2.00000
     58       3.3962      2.00000
     59       3.6845      2.00000
     60       3.6845      2.00000
     61       3.9726      2.00000
     62       3.9726      2.00000
     63       3.9839      2.00000
     64       3.9839      2.00000
     65       4.3621      2.00000
     66       4.3621      2.00000
     67       4.4777      2.00000
     68       4.4777      2.00000
     69       4.5175      2.00000
     70       4.5175      2.00000
     71       4.7204      2.00000
     72       4.7204      2.00000
     73       5.0021      2.00000
     74       5.0021      2.00000
     75       5.0072      2.00000
     76       5.0072      2.00000
     77       5.2894      2.00000
     78       5.2894      2.00000
     79       5.6635      2.00000
     80       5.6635      2.00000
     81       7.4052      1.69033
     82       7.4052      1.69032
     83       7.5139      0.85347
     84       7.5139      0.85347
     85       7.5703      0.41988
     86       7.5703      0.41988
     87       7.5745      0.39211
     88       7.5745      0.39210
     89       7.6190      0.14870
     90       7.6190      0.14870
     91       7.6256      0.12097
     92       7.6256      0.12097
     93       7.6497      0.03829
     94       7.6497      0.03829
     95       7.6572      0.01796
     96       7.6572      0.01796
     97       7.6996     -0.05335
     98       7.6996     -0.05335
     99       7.7033     -0.05660
    100       7.7033     -0.05660
    101       7.7355     -0.07064
    102       7.7390     -0.07087
    103       7.7440     -0.07087
    104       7.7463     -0.07074

 k-point    30 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.3488      2.00000
      2     -27.3488      2.00000
      3     -27.3488      2.00000
      4     -27.3488      2.00000
      5     -27.3061      2.00000
      6     -27.3061      2.00000
      7     -27.3061      2.00000
      8     -27.3061      2.00000
      9     -10.8594      2.00000
     10     -10.8594      2.00000
     11     -10.8594      2.00000
     12     -10.8594      2.00000
     13     -10.6623      2.00000
     14     -10.6623      2.00000
     15     -10.6623      2.00000
     16     -10.6623      2.00000
     17     -10.3829      2.00000
     18     -10.3829      2.00000
     19     -10.3829      2.00000
     20     -10.3829      2.00000
     21     -10.2584      2.00000
     22     -10.2584      2.00000
     23     -10.2584      2.00000
     24     -10.2584      2.00000
     25     -10.1839      2.00000
     26     -10.1839      2.00000
     27     -10.1839      2.00000
     28     -10.1839      2.00000
     29     -10.0747      2.00000
     30     -10.0747      2.00000
     31     -10.0747      2.00000
     32     -10.0747      2.00000
     33      -5.4177      2.00000
     34      -5.4177      2.00000
     35      -5.4177      2.00000
     36      -5.4177      2.00000
     37      -5.0625      2.00000
     38      -5.0625      2.00000
     39      -5.0625      2.00000
     40      -5.0625      2.00000
     41      -4.6067      2.00000
     42      -4.6067      2.00000
     43      -4.6067      2.00000
     44      -4.6067      2.00000
     45       2.3640      2.00000
     46       2.3640      2.00000
     47       2.3640      2.00000
     48       2.3640      2.00000
     49       2.8956      2.00000
     50       2.8956      2.00000
     51       2.8956      2.00000
     52       2.8956      2.00000
     53       3.0245      2.00000
     54       3.0245      2.00000
     55       3.0245      2.00000
     56       3.0245      2.00000
     57       3.6090      2.00000
     58       3.6090      2.00000
     59       3.6090      2.00000
     60       3.6090      2.00000
     61       4.0411      2.00000
     62       4.0411      2.00000
     63       4.0411      2.00000
     64       4.0411      2.00000
     65       4.2600      2.00000
     66       4.2600      2.00000
     67       4.2600      2.00000
     68       4.2600      2.00000
     69       4.6907      2.00000
     70       4.6907      2.00000
     71       4.6907      2.00000
     72       4.6907      2.00000
     73       4.9569      2.00000
     74       4.9569      2.00000
     75       4.9569      2.00000
     76       4.9569      2.00000
     77       5.5243      2.00000
     78       5.5243      2.00000
     79       5.5243      2.00000
     80       5.5243      2.00000
     81       7.4593      1.30882
     82       7.4593      1.30881
     83       7.4593      1.30878
     84       7.4593      1.30876
     85       7.5835      0.33539
     86       7.5835      0.33538
     87       7.5835      0.33538
     88       7.5835      0.33536
     89       7.6200      0.14438
     90       7.6200      0.14437
     91       7.6200      0.14437
     92       7.6200      0.14435
     93       7.6522      0.03122
     94       7.6522      0.03121
     95       7.6522      0.03121
     96       7.6522      0.03120
     97       7.7208     -0.06716
     98       7.7208     -0.06716
     99       7.7208     -0.06716
    100       7.7208     -0.06716
    101       7.7554     -0.06955
    102       7.7554     -0.06954
    103       7.7555     -0.06953
    104       7.7589     -0.06884


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


 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
 23.248 -17.196   0.022   0.003  -0.000  -0.013  -0.003   0.000
-17.196   8.616  -0.011  -0.001   0.000   0.008   0.001  -0.000
  0.022  -0.011  12.042   0.000  -0.000  -5.947  -0.001   0.000
  0.003  -0.001   0.000  12.047   0.000  -0.001  -5.955  -0.000
 -0.000   0.000  -0.000   0.000  12.053   0.000  -0.000  -5.956
 -0.013   0.008  -5.947  -0.001   0.000  14.236   0.001   0.000
 -0.003   0.001  -0.001  -5.955  -0.000   0.001  14.247  -0.000
  0.000  -0.000   0.000  -0.000  -5.956   0.000  -0.000  14.245
 -0.000   0.000  -0.000   0.000   0.007   0.000   0.000  -0.004
  0.000   0.000   0.000   0.008   0.000  -0.001  -0.004   0.000
  0.001   0.000  -0.003   0.003   0.000   0.002  -0.002   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.004  -0.001  -0.006  -0.000  -0.000   0.003   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.014  -0.000  -0.000   0.008
 -0.001   0.000  -0.001  -0.015  -0.000   0.001   0.008  -0.000
 -0.002  -0.001   0.006  -0.006  -0.000  -0.003   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.007   0.002   0.012   0.000   0.000  -0.006  -0.000   0.000
 -0.002   0.001  -0.001   0.003   0.000   0.001  -0.001  -0.000
 -0.000   0.000  -0.000   0.000   0.006   0.000  -0.000  -0.002
 -0.000   0.000   0.002   0.000  -0.000  -0.002  -0.001   0.000
 -0.002   0.001  -0.003   0.004   0.000   0.001  -0.005  -0.000
 -0.000   0.000  -0.000  -0.000   0.002   0.000   0.000  -0.001
  0.002  -0.001   0.000  -0.002  -0.000  -0.000   0.002   0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.000   0.000   0.001
 -0.002   0.001  -0.001   0.003   0.000   0.001  -0.001  -0.000
 -0.000   0.000  -0.000   0.000   0.006   0.000  -0.000  -0.002
 -0.000   0.000   0.002   0.000  -0.000  -0.002  -0.001   0.000
 -0.002   0.001  -0.003   0.004   0.000   0.001  -0.005  -0.000
 -0.000   0.000  -0.000  -0.000   0.002   0.000   0.000  -0.001
  0.002  -0.001   0.000  -0.002  -0.000  -0.000   0.002   0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.000   0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.961  -0.109   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.001
 -0.109   0.640  -0.001  -0.002   0.000   0.001   0.001   0.000   0.000   0.036   0.001  -0.000   0.028   0.000   0.006   0.001
  0.001  -0.001   2.027   0.002   0.000  -0.020  -0.002  -0.000   0.000  -0.011   0.008   0.000  -0.021   0.000  -0.001   0.001
  0.000  -0.002   0.002   2.029   0.000  -0.002  -0.020   0.000  -0.000   0.007  -0.007   0.000   0.014  -0.000  -0.001  -0.001
  0.000   0.000   0.000   0.000   2.026   0.000   0.000  -0.019  -0.032   0.000   0.000   0.023  -0.000  -0.005   0.000  -0.000
 -0.000   0.001  -0.020  -0.002   0.000   0.008   0.001   0.000  -0.000   0.005  -0.004  -0.000   0.008   0.000   0.001  -0.001
  0.000   0.001  -0.002  -0.020   0.000   0.001   0.009   0.000   0.000  -0.004   0.002  -0.000  -0.005  -0.000  -0.001   0.000
 -0.000   0.000  -0.000   0.000  -0.019   0.000   0.000   0.008   0.012   0.000  -0.000  -0.008  -0.000   0.002   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.032   0.000   0.000   0.012   0.433   0.000   0.000   0.178  -0.000   0.067   0.000  -0.000
 -0.002   0.036  -0.011   0.007   0.000   0.005  -0.004   0.000   0.000   0.395  -0.085  -0.000   0.082   0.000   0.061  -0.016
 -0.001   0.001   0.008  -0.007   0.000  -0.004   0.002  -0.000   0.000  -0.085   0.441   0.000  -0.002  -0.000  -0.016   0.067
 -0.000  -0.000   0.000   0.000   0.023  -0.000  -0.000  -0.008   0.178  -0.000   0.000   0.432   0.000   0.032   0.000   0.000
  0.001   0.028  -0.021   0.014  -0.000   0.008  -0.005  -0.000  -0.000   0.082  -0.002   0.000   0.383   0.000   0.016   0.001
  0.000   0.000   0.000  -0.000  -0.005   0.000  -0.000   0.002   0.067   0.000  -0.000   0.032   0.000   0.011   0.000   0.000
  0.000   0.006  -0.001  -0.001   0.000   0.001  -0.001   0.000  -0.000   0.061  -0.016  -0.000   0.016   0.000   0.010  -0.003
  0.001   0.001   0.001  -0.001  -0.000  -0.001   0.000   0.000  -0.000  -0.016   0.067   0.000   0.001   0.000  -0.003   0.011
  0.000   0.000   0.000   0.000   0.003   0.000   0.000  -0.002   0.032   0.000   0.000   0.068  -0.000   0.006   0.000  -0.000
  0.001   0.004  -0.002   0.002   0.000   0.001  -0.001  -0.000   0.000   0.016   0.001   0.000   0.057  -0.000   0.003   0.000
  0.021  -0.222   0.005   0.093   0.000  -0.016  -0.054   0.000  -0.000  -0.013   0.354   0.000   0.242   0.000  -0.001   0.056
 -0.000  -0.000  -0.000   0.000   0.164   0.000   0.000  -0.090  -0.127   0.000   0.000   0.086  -0.000  -0.018   0.000   0.000
  0.003   0.106   0.007  -0.056   0.000  -0.000   0.033   0.000   0.000   0.170   0.240  -0.000   0.277   0.000   0.027   0.036
  0.009  -0.084  -0.084   0.007  -0.000   0.044   0.001   0.000   0.000   0.172  -0.397   0.000  -0.153  -0.000   0.024  -0.063
 -0.000   0.000   0.000   0.000   0.039   0.000   0.000  -0.013   0.239   0.000   0.000   0.244  -0.000   0.041   0.000   0.000
 -0.012   0.176   0.069   0.002   0.000  -0.045  -0.011   0.000   0.000   0.120  -0.013  -0.000   0.156  -0.000   0.019  -0.001
  0.000   0.000   0.000  -0.000  -0.041   0.000   0.000   0.013   0.228  -0.000  -0.000   0.215   0.000   0.036   0.000   0.000
 -0.023   0.247  -0.013  -0.114  -0.000   0.020   0.061  -0.000  -0.000   0.048  -0.386  -0.000  -0.314  -0.000   0.004  -0.063
  0.000   0.000   0.000  -0.000  -0.200   0.000  -0.000   0.103   0.184  -0.000  -0.000  -0.120   0.000   0.024   0.000   0.000
 -0.002  -0.117  -0.004   0.070   0.000  -0.001  -0.039   0.000  -0.000  -0.211  -0.292   0.000  -0.296  -0.000  -0.032  -0.043
 -0.009   0.077   0.103  -0.011   0.000  -0.050  -0.000   0.000   0.000  -0.211   0.435  -0.000   0.176   0.000  -0.029   0.070
  0.000   0.000   0.000   0.000  -0.042   0.000  -0.000   0.013  -0.268  -0.000   0.000  -0.288   0.000  -0.046  -0.000   0.000
  0.013  -0.199  -0.089  -0.008   0.000   0.052   0.014  -0.000   0.000  -0.146   0.009   0.000  -0.172   0.000  -0.022   0.001
  0.000   0.000   0.000   0.000   0.044   0.000   0.000  -0.013  -0.272   0.000  -0.000  -0.243  -0.000  -0.042   0.000  -0.000


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


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0656: real time      0.0656
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.6582: real time      0.6583
    STRESS:  cpu time      1.0912: real time      1.0978
    FORCOR:  cpu time      0.0070: real time      0.0070
    FORHAR:  cpu time      0.0020: real time      0.0020
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   630.36711   630.36711   630.36711
  Ewald   -3483.57479 -3723.03487 -3630.47030    -0.00000    -0.00002    -0.00000
  Hartree   543.10973   440.32847   484.56763    -0.00000     0.00000    -0.00000
  E(xc)    -690.52800  -691.33596  -691.20820     0.00000     0.00000     0.00000
  Local    -655.85218  -314.75727  -451.03879     0.00000     0.00001     0.00000
  n-local  1396.70851  1398.61706  1398.01480    -0.49249     0.00028    -0.00051
  augment  -371.55749  -369.48395  -368.60823     0.00000    -0.00000    -0.00000
  Kinetic  2633.27492  2631.13421  2630.02782     1.18436    -0.00112     0.00113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.94781     1.83479     1.65183     0.00000     0.00000     0.00000
  in kB       6.86771     6.46924     5.82414     0.00000     0.00000     0.00000
  external pressure =        6.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      454.41
      direct lattice vectors                 reciprocal lattice vectors
     4.001959645  0.000000000  0.000000000     0.249877582  0.000000000  0.000000000
     0.000000000  7.403931729  0.000000000     0.000000000  0.135063374  0.000000000
     0.000000000  0.000000000 15.335902269     0.000000000  0.000000000  0.065206467

  length of vectors
     4.001959645  7.403931729 15.335902269     0.249877582  0.135063374  0.065206467


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E-13 -.313E+02 -.817E+01   0.101E-14 0.302E+02 0.804E+01   0.801E-17 0.104E+01 0.110E+00   0.237E-12 -.374E-02 0.767E-02
   0.754E-13 0.313E+02 0.817E+01   0.122E-13 -.302E+02 -.804E+01   -.493E-17 -.104E+01 -.110E+00   -.291E-12 0.374E-02 -.767E-02
   -.159E-13 -.313E+02 0.817E+01   0.133E-13 0.302E+02 -.804E+01   0.116E-16 0.104E+01 -.110E+00   0.129E-12 -.374E-02 -.767E-02
   0.543E-13 0.313E+02 -.817E+01   -.294E-13 -.302E+02 0.804E+01   -.108E-16 -.104E+01 0.110E+00   -.150E-12 0.374E-02 0.767E-02
   0.466E-15 -.350E+00 -.136E+01   0.334E-14 -.591E-01 0.124E+01   -.753E-18 0.336E+00 0.992E-01   0.743E-13 0.271E-03 -.862E-02
   0.221E-13 0.350E+00 0.136E+01   0.189E-13 0.590E-01 -.124E+01   0.847E-18 -.336E+00 -.992E-01   -.984E-13 -.271E-03 0.862E-02
   0.463E-13 -.350E+00 0.136E+01   0.788E-14 -.591E-01 -.124E+01   -.277E-17 0.336E+00 -.992E-01   -.307E-12 0.271E-03 0.862E-02
   0.844E-13 0.350E+00 -.136E+01   -.357E-14 0.591E-01 0.124E+01   0.397E-17 -.336E+00 0.992E-01   0.214E-12 -.271E-03 -.862E-02
   0.101E-13 0.500E+01 -.130E+02   -.255E-13 -.449E+01 0.133E+02   0.123E-17 -.541E+00 -.278E+00   -.531E-12 -.153E-02 0.894E-02
   -.188E-13 -.500E+01 0.130E+02   0.830E-14 0.449E+01 -.133E+02   -.513E-17 0.541E+00 0.278E+00   0.568E-12 0.153E-02 -.894E-02
   -.117E-13 0.500E+01 0.130E+02   0.427E-13 -.449E+01 -.133E+02   0.154E-17 -.541E+00 0.278E+00   0.273E-12 -.153E-02 -.894E-02
   -.311E-13 -.500E+01 -.130E+02   -.145E-13 0.449E+01 0.133E+02   0.237E-17 0.541E+00 -.278E+00   -.306E-12 0.153E-02 0.894E-02
   -.218E-13 0.154E+02 0.961E+00   0.577E-15 -.158E+02 -.457E+00   -.118E-17 0.436E+00 -.548E+00   -.417E-12 -.584E-04 -.152E-01
   -.246E-13 -.154E+02 -.961E+00   -.206E-13 0.158E+02 0.457E+00   -.283E-17 -.436E+00 0.548E+00   0.435E-12 0.584E-04 0.152E-01
   -.572E-14 0.154E+02 -.961E+00   -.104E-13 -.158E+02 0.457E+00   0.682E-18 0.436E+00 0.548E+00   0.677E-13 -.584E-04 0.152E-01
   -.242E-13 -.154E+02 0.961E+00   0.353E-14 0.158E+02 -.457E+00   -.754E-18 -.436E+00 -.548E+00   -.338E-13 0.584E-04 -.152E-01
   -.138E-13 -.214E+02 -.982E+01   0.747E-14 0.204E+02 0.907E+01   -.109E-16 0.105E+01 0.761E+00   -.652E-13 0.403E-02 0.167E-01
   -.585E-14 0.214E+02 0.982E+01   -.220E-13 -.204E+02 -.907E+01   -.422E-17 -.105E+01 -.761E+00   0.551E-13 -.403E-02 -.167E-01
   -.293E-13 -.214E+02 0.982E+01   0.173E-13 0.204E+02 -.907E+01   -.119E-16 0.105E+01 -.761E+00   -.315E-13 0.403E-02 -.167E-01
   -.220E-13 0.214E+02 -.982E+01   0.448E-14 -.204E+02 0.907E+01   -.420E-17 -.105E+01 0.761E+00   0.377E-13 -.403E-02 0.167E-01
 -----------------------------------------------------------------------------------------------
   0.808E-13 0.264E-02 -.186E-02   0.150E-13 -.746E-13 0.533E-14   -.301E-16 0.666E-15 0.222E-15   -.142E-12 0.429E-09 -.655E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.00049      1.91736      0.65602        -0.000000     -0.072783     -0.009046
      3.00147      5.48657     14.67988        -0.000000      0.072783      0.009046
      1.00049      5.61932      7.01193         0.000000     -0.072783      0.009046
      3.00147      1.78461      8.32397        -0.000000      0.072783     -0.009046
      1.00049      1.01422     12.16348        -0.000000     -0.072676     -0.022634
      3.00147      6.38971      3.17242         0.000000      0.072676      0.022634
      1.00049      4.71619     10.84037         0.000000     -0.072676      0.022634
      3.00147      2.68774      4.49553        -0.000000      0.072676     -0.022634
      1.00049      1.09201      3.37727        -0.000000     -0.029169      0.032580
      3.00147      6.31192     11.95863         0.000000      0.029169     -0.032580
      1.00049      4.79398      4.29068        -0.000000     -0.029169     -0.032580
      3.00147      2.60995     11.04522         0.000000      0.029169      0.032580
      1.00049      2.74179      6.61702        -0.000000     -0.029887     -0.058402
      3.00147      4.66215      8.71888        -0.000000      0.029887      0.058402
      1.00049      6.44375      1.05093         0.000000     -0.029887      0.058402
      3.00147      0.96018     14.28498         0.000000      0.029887     -0.058402
      3.00147      3.61967      1.64745         0.000000      0.072874      0.022151
      1.00049      3.78426     13.68845        -0.000000     -0.072874     -0.022151
      3.00147      7.32164      6.02050        -0.000000      0.072874     -0.022151
      1.00049      0.08229      9.31540         0.000000     -0.072874      0.022151
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.002644     -0.001856


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -136.80555427 eV

  energy  without entropy=     -136.66983974  energy(sigma->0) =     -136.76031610
 
 d Force = 0.1773212E-02[ 0.177E-02, 0.178E-02]  d Energy = 0.2120693E-01-0.194E-01
 d Force =-0.3434510E+00[-0.349E+00,-0.338E+00]  d Ewald  = 0.8616302E+02-0.865E+02


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


    POTLOK:  cpu time      0.0109: real time      0.0111


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


 stress matrix after NEB project (eV)
      1.94781      0.00000      0.00000
      0.00000      1.83479      0.00000
      0.00000      0.00000      1.65183
  FORCES: max atom, RMS     0.076166    0.068104
  FORCE total and by dimension    0.304572    0.072874
  Stress total and by dimension    3.144673    1.947807
 Steepest descent step on ions:
 trial-energy change:   -0.021207  1 .order   -0.020413   -0.082742    0.041915
  (g-gl).g = 0.827E-01      g.g   = 0.827E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.179E-02   g(Stress)= 0.810E-01 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.67217  (harmonic =   0.66376) maximal distance =0.00191513
 next E    =  -136.812397   (d E  =  -0.02805)


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


    WAVPRE:  cpu time      0.0025: real time      0.0139
    FEWALD:  cpu time      0.0003: real time      0.0003
    GENKIN:  cpu time      0.0090: real time      0.0090
    ORTHCH:  cpu time      0.2098: real time      0.2111
     LOOP+:  cpu time    100.6250: real time    101.2646


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


    POTLOK:  cpu time      0.0072: real time      0.0076
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      2.4444: real time      2.4478
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0668: real time      0.0668
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.5251: real time      2.5290

 eigenvalue-minimisations  :  7840
 total energy-change (2. order) :-0.1463249E+00  (-0.2405429E+00)
 number of electron     167.9999987 magnetization 
 augmentation part      -18.8070819 magnetization 

 Broyden mixing:
  rms(total) = 0.33131E+00    rms(broyden)= 0.33129E+00
  rms(prec ) = 0.37729E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1464.00591777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       196.76999585
  PAW double counting   =     13424.70319320   -13200.48609653
  entropy T*S    EENTRO =        -0.25726439
  eigenvalues    EBANDS =      -736.71670273
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.95188874 eV

  energy without entropy =     -136.69462434  energy(sigma->0) =     -136.86613394


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




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


    POTLOK:  cpu time      0.0079: real time      0.0181
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.9385: real time      2.9437
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0653: real time      0.0653
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0180: real time      3.0334

 eigenvalue-minimisations  :  9904
 total energy-change (2. order) :-0.8717586E+00  (-0.9012587E+00)
 number of electron     167.9999994 magnetization 
 augmentation part      -19.6146197 magnetization 

 Broyden mixing:
  rms(total) = 0.12024E+01    rms(broyden)= 0.12023E+01
  rms(prec ) = 0.15883E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1410
  0.1410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1482.29818450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.13452407
  PAW double counting   =     13345.13761203   -13122.86782601
  entropy T*S    EENTRO =        -0.10647447
  eigenvalues    EBANDS =      -717.86420206
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -137.82364732 eV

  energy without entropy =     -137.71717284  energy(sigma->0) =     -137.78815583


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




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


    POTLOK:  cpu time      0.0086: real time      0.0174
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      3.1543: real time      3.1593
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0661: real time      0.0662
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2356: real time      3.2494

 eigenvalue-minimisations  : 10712
 total energy-change (2. order) : 0.6333106E+00  (-0.8047457E+00)
 number of electron     167.9999981 magnetization 
 augmentation part      -19.4449351 magnetization 

 Broyden mixing:
  rms(total) = 0.10133E+01    rms(broyden)= 0.10130E+01
  rms(prec ) = 0.13347E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3915
  0.7186  0.0644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1481.83666042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.14351251
  PAW double counting   =     13343.53512343   -13121.18572093
  entropy T*S    EENTRO =        -0.10487931
  eigenvalues    EBANDS =      -717.78261565
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -137.19033673 eV

  energy without entropy =     -137.08545742  energy(sigma->0) =     -137.15537696


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




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


    POTLOK:  cpu time      0.0073: real time      0.0167
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.9308: real time      2.9358
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0708: real time      0.0708
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0152: real time      3.0296

 eigenvalue-minimisations  :  9864
 total energy-change (2. order) : 0.3297142E+00  (-0.3345639E+00)
 number of electron     167.9999994 magnetization 
 augmentation part      -19.6961820 magnetization 

 Broyden mixing:
  rms(total) = 0.26075E+00    rms(broyden)= 0.26018E+00
  rms(prec ) = 0.33580E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4405
  0.0632  0.6292  0.6292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1480.07839865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.21307166
  PAW double counting   =     13329.80807455   -13107.05155751
  entropy T*S    EENTRO =        -0.05413638
  eigenvalues    EBANDS =      -719.73857978
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.86062249 eV

  energy without entropy =     -136.80648611  energy(sigma->0) =     -136.84257703


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




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


    POTLOK:  cpu time      0.0072: real time      0.0174
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      2.9234: real time      2.9572
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0886: real time      0.0928
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0263: real time      3.0745

 eigenvalue-minimisations  :  9208
 total energy-change (2. order) : 0.4276657E-01  (-0.3950718E-01)
 number of electron     167.9999989 magnetization 
 augmentation part      -19.4735193 magnetization 

 Broyden mixing:
  rms(total) = 0.33151E-01    rms(broyden)= 0.32954E-01
  rms(prec ) = 0.35593E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5364
  0.0632  0.8216  0.6304  0.6304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1477.34797624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.17876151
  PAW double counting   =     13321.54232676   -13098.19468999
  entropy T*S    EENTRO =        -0.13729448
  eigenvalues    EBANDS =      -722.89988713
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81785592 eV

  energy without entropy =     -136.68056145  energy(sigma->0) =     -136.77209110


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




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0094: real time      0.0179
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      5.9685: real time      6.1675
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0938: real time      0.0952
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      6.0798: real time      6.2887

 eigenvalue-minimisations  : 10248
 total energy-change (2. order) : 0.1610673E-02  (-0.4824821E-02)
 number of electron     167.9999990 magnetization 
 augmentation part      -19.4540140 magnetization 

 Broyden mixing:
  rms(total) = 0.82799E-01    rms(broyden)= 0.82781E-01
  rms(prec ) = 0.10675E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5747
  0.9304  0.0632  0.6938  0.6938  0.4921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1477.38312616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.18753983
  PAW double counting   =     13322.09028850   -13098.46392932
  entropy T*S    EENTRO =        -0.14149559
  eigenvalues    EBANDS =      -723.14642614
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81624525 eV

  energy without entropy =     -136.67474966  energy(sigma->0) =     -136.76908005


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




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0267: real time      0.0588
    SETDIJ:  cpu time      0.0175: real time      0.0175
     EDDAV:  cpu time      6.3646: real time      6.6246
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      0.0915: real time      0.0942
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      6.5069: real time      6.8018

 eigenvalue-minimisations  : 10216
 total energy-change (2. order) : 0.2032726E-02  (-0.9940833E-03)
 number of electron     167.9999990 magnetization 
 augmentation part      -19.4747100 magnetization 

 Broyden mixing:
  rms(total) = 0.25455E-01    rms(broyden)= 0.25430E-01
  rms(prec ) = 0.29044E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6169
  0.9059  0.9059  0.0632  0.6735  0.6735  0.4790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1477.93395766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.19723553
  PAW double counting   =     13328.44950483   -13104.74302341
  entropy T*S    EENTRO =        -0.14265335
  eigenvalues    EBANDS =      -722.68222210
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81421252 eV

  energy without entropy =     -136.67155918  energy(sigma->0) =     -136.76666141


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




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0171: real time      0.0285
    SETDIJ:  cpu time      0.0114: real time      0.0188
     EDDAV:  cpu time      3.6929: real time      3.7471
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0657: real time      0.0657
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.7899: real time      3.8629

 eigenvalue-minimisations  : 11384
 total energy-change (2. order) : 0.6941000E-03  (-0.8020568E-05)
 number of electron     167.9999990 magnetization 
 augmentation part      -19.4721505 magnetization 

 Broyden mixing:
  rms(total) = 0.22704E-01    rms(broyden)= 0.22695E-01
  rms(prec ) = 0.27034E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8087
  1.5105  1.5105  0.0632  0.8325  0.6644  0.6644  0.4151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1478.02080755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.19873516
  PAW double counting   =     13335.84672607   -13112.04116842
  entropy T*S    EENTRO =        -0.14468457
  eigenvalues    EBANDS =      -722.69322274
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81351842 eV

  energy without entropy =     -136.66883385  energy(sigma->0) =     -136.76529023


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




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0080: real time      0.0168
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.1970: real time      3.2031
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0664: real time      0.0664
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2779: real time      3.2929

 eigenvalue-minimisations  : 10912
 total energy-change (2. order) : 0.4391328E-03  (-0.3394894E-05)
 number of electron     167.9999990 magnetization 
 augmentation part      -19.4459321 magnetization 

 Broyden mixing:
  rms(total) = 0.22463E-01    rms(broyden)= 0.22462E-01
  rms(prec ) = 0.29050E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9021
  2.4151  1.1831  1.1831  0.0632  0.6746  0.6746  0.5992  0.4239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1478.16589799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.20594334
  PAW double counting   =     13348.63338566   -13124.59435051
  entropy T*S    EENTRO =        -0.14697745
  eigenvalues    EBANDS =      -722.78608597
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81307929 eV

  energy without entropy =     -136.66610184  energy(sigma->0) =     -136.76408681


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




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0161
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.1776: real time      3.1822
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0660: real time      0.0660
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2574: real time      3.2708

 eigenvalue-minimisations  : 10856
 total energy-change (2. order) : 0.2370486E-03  ( 0.2334910E-06)
 number of electron     167.9999989 magnetization 
 augmentation part      -19.4493755 magnetization 

 Broyden mixing:
  rms(total) = 0.67407E-02    rms(broyden)= 0.67232E-02
  rms(prec ) = 0.81555E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9247
  2.9750  0.0632  1.0864  1.0864  0.6913  0.6913  0.7316  0.5750  0.4222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1478.46862213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.21645269
  PAW double counting   =     13355.81697577   -13131.70699359
  entropy T*S    EENTRO =        -0.14826023
  eigenvalues    EBANDS =      -722.56329840
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81284224 eV

  energy without entropy =     -136.66458202  energy(sigma->0) =     -136.76342217


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




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0078: real time      0.0161
    SETDIJ:  cpu time      0.0037: real time      0.0036
     EDDAV:  cpu time      2.8356: real time      2.8406
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0666: real time      0.0666
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9164: real time      2.9297

 eigenvalue-minimisations  :  9320
 total energy-change (2. order) : 0.8998022E-04  ( 0.7205026E-04)
 number of electron     167.9999990 magnetization 
 augmentation part      -19.4431283 magnetization 

 Broyden mixing:
  rms(total) = 0.55700E-02    rms(broyden)= 0.55689E-02
  rms(prec ) = 0.69267E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9877
  3.0608  1.2797  1.2797  1.1636  0.0632  0.6715  0.6715  0.7011  0.4257  0.5603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1478.46954576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.21974314
  PAW double counting   =     13358.23307443   -13134.11269945
  entropy T*S    EENTRO =        -0.14810363
  eigenvalues    EBANDS =      -722.57612462
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81275226 eV

  energy without entropy =     -136.66464864  energy(sigma->0) =     -136.76338439


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




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0154
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.0763: real time      2.0797
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0653: real time      0.0653
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.1553: real time      2.1668

 eigenvalue-minimisations  :  6000
 total energy-change (2. order) : 0.7614025E-04  ( 0.6076558E-04)
 number of electron     167.9999989 magnetization 
 augmentation part      -19.4406103 magnetization 

 Broyden mixing:
  rms(total) = 0.61295E-02    rms(broyden)= 0.61261E-02
  rms(prec ) = 0.78697E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9970
  3.1099  1.4482  1.4482  1.1717  0.0632  0.6726  0.6726  0.7355  0.7355  0.4245
  0.4846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1478.41762508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.22226729
  PAW double counting   =     13357.11647717   -13133.04182275
  entropy T*S    EENTRO =        -0.14904761
  eigenvalues    EBANDS =      -722.58382878
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81267612 eV

  energy without entropy =     -136.66362851  energy(sigma->0) =     -136.76299359


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0089: real time      0.0179
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      1.9685: real time      1.9732
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0665: real time      0.0665
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.0502: real time      2.0640

 eigenvalue-minimisations  :  5320
 total energy-change (2. order) : 0.6432560E-04  ( 0.4731440E-04)
 number of electron     167.9999989 magnetization 
 augmentation part      -19.4391639 magnetization 

 Broyden mixing:
  rms(total) = 0.16762E-02    rms(broyden)= 0.16747E-02
  rms(prec ) = 0.18717E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0300
  3.1528  2.1796  1.5011  0.0632  1.0015  1.0015  0.6757  0.6757  0.6935  0.4273
  0.4939  0.4939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1478.37063214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.22388608
  PAW double counting   =     13356.41250944   -13132.36408054
  entropy T*S    EENTRO =        -0.14898377
  eigenvalues    EBANDS =      -722.60621449
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81261180 eV

  energy without entropy =     -136.66362803  energy(sigma->0) =     -136.76295054


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




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0169
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      2.0311: real time      2.0350
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0655: real time      0.0655
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.1102: real time      2.1238

 eigenvalue-minimisations  :  5840
 total energy-change (2. order) : 0.4083121E-04  ( 0.3578516E-04)
 number of electron     167.9999989 magnetization 
 augmentation part      -19.4362818 magnetization 

 Broyden mixing:
  rms(total) = 0.15263E-02    rms(broyden)= 0.15254E-02
  rms(prec ) = 0.18549E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0138
  2.6258  2.0051  2.0051  1.1499  1.1499  0.0632  0.6785  0.6785  0.6704  0.6704
  0.5890  0.4256  0.4679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1478.32958344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.22527653
  PAW double counting   =     13355.53201784   -13131.50737753
  entropy T*S    EENTRO =        -0.14933324
  eigenvalues    EBANDS =      -722.62447475
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81257097 eV

  energy without entropy =     -136.66323772  energy(sigma->0) =     -136.76279322


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




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0176: real time      0.0179
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      1.8052: real time      1.8086
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0667: real time      0.0667
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.8959: real time      1.8996

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) : 0.3102371E-04  ( 0.2995784E-04)
 number of electron     167.9999989 magnetization 
 augmentation part      -19.4374240 magnetization 

 Broyden mixing:
  rms(total) = 0.11209E-02    rms(broyden)= 0.11196E-02
  rms(prec ) = 0.12253E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9551
  2.2883  2.0809  2.0809  1.1930  1.1930  0.0632  0.6774  0.6774  0.6413  0.6134
  0.6134  0.4585  0.4196  0.3716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1478.34849442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.22505765
  PAW double counting   =     13355.41350427   -13131.39001459
  entropy T*S    EENTRO =        -0.14918616
  eigenvalues    EBANDS =      -722.60431032
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81253994 eV

  energy without entropy =     -136.66335378  energy(sigma->0) =     -136.76281122


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




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0156: real time      0.0159
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.7419: real time      1.7448
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0687: real time      0.0687
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.8328: real time      1.8360

 eigenvalue-minimisations  :  4520
 total energy-change (2. order) : 0.2416171E-04  ( 0.2415396E-04)
 number of electron     167.9999989 magnetization 
 augmentation part      -19.4371898 magnetization 

 Broyden mixing:
  rms(total) = 0.13781E-02    rms(broyden)= 0.13776E-02
  rms(prec ) = 0.16873E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9859
  2.3030  2.3030  1.5170  1.8308  1.0998  1.0998  0.0632  0.6760  0.6760  0.6408
  0.6408  0.5756  0.4270  0.4682  0.4682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1478.34555957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.22480659
  PAW double counting   =     13355.42104037   -13131.39603464
  entropy T*S    EENTRO =        -0.14921377
  eigenvalues    EBANDS =      -722.60845840
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81251578 eV

  energy without entropy =     -136.66330201  energy(sigma->0) =     -136.76277786


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




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0080: real time      0.0161
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time      1.7481: real time      1.7512
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0657: real time      0.0657
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.8290: real time      1.8402

 eigenvalue-minimisations  :  4496
 total energy-change (2. order) : 0.1756457E-04  ( 0.1884422E-04)
 number of electron     167.9999989 magnetization 
 augmentation part      -19.4371128 magnetization 

 Broyden mixing:
  rms(total) = 0.31409E-02    rms(broyden)= 0.31408E-02
  rms(prec ) = 0.39779E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0098
  2.4787  2.4787  2.3297  1.2912  1.0707  1.0707  0.0632  0.7421  0.7421  0.6762
  0.6762  0.6790  0.5279  0.4263  0.4525  0.4525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1478.34240892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.22452579
  PAW double counting   =     13355.31650929   -13131.28715340
  entropy T*S    EENTRO =        -0.14921819
  eigenvalues    EBANDS =      -722.61565641
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81249822 eV

  energy without entropy =     -136.66328003  energy(sigma->0) =     -136.76275882


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




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0076: real time      0.0174
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      1.7206: real time      1.7238
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0661: real time      0.0661
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.8009: real time      1.8139

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) : 0.1919245E-04  ( 0.1633557E-04)
 number of electron     167.9999989 magnetization 
 augmentation part      -19.4370930 magnetization 

 Broyden mixing:
  rms(total) = 0.13455E-02    rms(broyden)= 0.13440E-02
  rms(prec ) = 0.16570E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0133
  2.7977  2.6680  1.6313  1.6313  1.2193  1.0567  1.0567  0.0632  0.8818  0.6754
  0.6754  0.6474  0.4407  0.4407  0.4883  0.4216  0.4298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1478.34110548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.22483239
  PAW double counting   =     13355.50168794   -13131.47890149
  entropy T*S    EENTRO =        -0.14930993
  eigenvalues    EBANDS =      -722.61058609
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81247902 eV

  energy without entropy =     -136.66316909  energy(sigma->0) =     -136.76270905


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0076: real time      0.0156
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      1.7026: real time      1.7043
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0664: real time      0.0664
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7832: real time      1.7929

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) : 0.1418845E-04  ( 0.1367193E-04)
 number of electron     167.9999989 magnetization 
 augmentation part      -19.4366880 magnetization 

 Broyden mixing:
  rms(total) = 0.14441E-02    rms(broyden)= 0.14437E-02
  rms(prec ) = 0.18521E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9981
  2.9602  2.6734  1.7528  1.7528  1.2910  1.0331  1.0331  0.0632  0.8423  0.6754
  0.6754  0.6506  0.5061  0.4266  0.4482  0.4482  0.3664  0.3664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1478.33021965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.22509547
  PAW double counting   =     13355.55752297   -13131.53698033
  entropy T*S    EENTRO =        -0.14942394
  eigenvalues    EBANDS =      -722.61936298
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81246483 eV

  energy without entropy =     -136.66304090  energy(sigma->0) =     -136.76265685


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




--------------------------------------- Iteration      3(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0185
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.6566: real time      1.6598
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0674: real time      0.0674
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7380: real time      1.7525

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) : 0.1152272E-04  ( 0.1135921E-04)
 number of electron     167.9999989 magnetization 
 augmentation part      -19.4366818 magnetization 

 Broyden mixing:
  rms(total) = 0.15060E-02    rms(broyden)= 0.15058E-02
  rms(prec ) = 0.19270E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9997
  3.0843  2.6903  1.9767  1.9767  1.3358  1.0098  1.0098  0.0632  0.8419  0.6753
  0.6753  0.6565  0.4386  0.4386  0.5088  0.4264  0.4378  0.4378  0.3102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1478.32875579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.22512826
  PAW double counting   =     13355.56016003   -13131.54010875
  entropy T*S    EENTRO =        -0.14944989
  eigenvalues    EBANDS =      -722.62033081
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81245331 eV

  energy without entropy =     -136.66300343  energy(sigma->0) =     -136.76263668


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




--------------------------------------- Iteration      3(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0081: real time      0.0175
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      1.6873: real time      1.6907
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.7015: real time      1.7142

 eigenvalue-minimisations  :  4128
 total energy-change (2. order) : 0.9771413E-05  ( 0.9619817E-05)
 number of electron     167.9999989 magnetization 
 augmentation part      -19.4366818 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38806366
  Ewald energy   TEWEN  =    -10808.65532320
  -Hartree energ DENC   =     -1478.32629758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.22514390
  PAW double counting   =     13355.56193044   -13131.54185420
  entropy T*S    EENTRO =        -0.14950698
  eigenvalues    EBANDS =      -722.62276275
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81244354 eV

  energy without entropy =     -136.66293656  energy(sigma->0) =     -136.76260788


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




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -76.9895       2 -76.9895       3 -76.9895       4 -76.9895       5 -76.9611
       6 -76.9611       7 -76.9611       8 -76.9611       9 -84.4491      10 -84.4491
      11 -84.4491      12 -84.4491      13 -84.3680      14 -84.3680      15 -84.3680
      16 -84.3680      17 -84.1767      18 -84.1767      19 -84.1767      20 -84.1767
 
 
 
 E-fermi :   7.4147     XC(G=0): -10.3163     alpha+bet :-14.1588

 Fermi energy:         7.4146907932

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4937      2.00000
      2     -27.4881      2.00000
      3     -27.4584      2.00000
      4     -27.4558      2.00000
      5     -27.4335      2.00000
      6     -27.4312      2.00000
      7     -27.4187      2.00000
      8     -27.4172      2.00000
      9     -10.9539      2.00000
     10     -10.9526      2.00000
     11     -10.8582      2.00000
     12     -10.7515      2.00000
     13     -10.7012      2.00000
     14     -10.6010      2.00000
     15     -10.5463      2.00000
     16     -10.4794      2.00000
     17     -10.4707      2.00000
     18     -10.3362      2.00000
     19     -10.2477      2.00000
     20     -10.2469      2.00000
     21     -10.2415      2.00000
     22     -10.2270      2.00000
     23     -10.2141      2.00000
     24     -10.1814      2.00000
     25     -10.1662      2.00000
     26     -10.1482      2.00000
     27     -10.1419      2.00000
     28     -10.1375      2.00000
     29     -10.1308      2.00000
     30     -10.1198      2.00000
     31     -10.1140      2.00000
     32     -10.1021      2.00000
     33      -6.3172      2.00000
     34      -5.8104      2.00000
     35      -5.6279      2.00000
     36      -5.2611      2.00000
     37      -5.1635      2.00000
     38      -5.0664      2.00000
     39      -4.9260      2.00000
     40      -4.9124      2.00000
     41      -4.7970      2.00000
     42      -4.6989      2.00000
     43      -4.6492      2.00000
     44      -4.5287      2.00000
     45       1.8620      2.00000
     46       1.9899      2.00000
     47       2.2955      2.00000
     48       2.5545      2.00000
     49       2.7516      2.00000
     50       3.0240      2.00000
     51       3.1690      2.00000
     52       3.1961      2.00000
     53       3.2191      2.00000
     54       3.2366      2.00000
     55       3.4140      2.00000
     56       3.4337      2.00000
     57       3.5677      2.00000
     58       3.6995      2.00000
     59       3.7400      2.00000
     60       3.8166      2.00000
     61       3.8689      2.00000
     62       3.8885      2.00000
     63       3.9034      2.00000
     64       4.1351      2.00000
     65       4.2121      2.00000
     66       4.3402      2.00000
     67       4.4235      2.00000
     68       4.4380      2.00000
     69       4.4692      2.00000
     70       4.5330      2.00000
     71       4.5417      2.00000
     72       4.8107      2.00000
     73       4.8762      2.00000
     74       4.9049      2.00000
     75       4.9872      2.00000
     76       5.2014      2.00000
     77       5.2592      2.00000
     78       5.2916      2.00000
     79       5.7579      2.00000
     80       5.7721      2.00000
     81       6.6272      2.00000
     82       7.1011      2.04909
     83       7.2687      1.93967
     84       7.3764      1.31733
     85       7.4276      0.89137
     86       7.4527      0.68494
     87       7.5078      0.29902
     88       7.5102      0.28514
     89       7.5154      0.25617
     90       7.5355      0.15620
     91       7.5567      0.07344
     92       7.5622      0.05553
     93       7.5753      0.01824
     94       7.5808      0.00515
     95       7.5863     -0.00681
     96       7.5955     -0.02421
     97       7.6016     -0.03392
     98       7.6025     -0.03524
     99       7.6074     -0.04190
    100       7.6116     -0.04686
    101       7.6128     -0.04827
    102       7.6172     -0.05279
    103       7.6381     -0.06680
    104       7.6680     -0.07041

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4891      2.00000
      2     -27.4840      2.00000
      3     -27.4541      2.00000
      4     -27.4522      2.00000
      5     -27.4292      2.00000
      6     -27.4272      2.00000
      7     -27.4157      2.00000
      8     -27.4140      2.00000
      9     -10.9096      2.00000
     10     -10.9078      2.00000
     11     -10.8144      2.00000
     12     -10.7241      2.00000
     13     -10.6740      2.00000
     14     -10.6004      2.00000
     15     -10.5554      2.00000
     16     -10.4842      2.00000
     17     -10.4723      2.00000
     18     -10.3531      2.00000
     19     -10.3301      2.00000
     20     -10.3207      2.00000
     21     -10.2912      2.00000
     22     -10.2429      2.00000
     23     -10.2422      2.00000
     24     -10.2252      2.00000
     25     -10.2198      2.00000
     26     -10.2116      2.00000
     27     -10.1924      2.00000
     28     -10.1851      2.00000
     29     -10.1700      2.00000
     30     -10.1586      2.00000
     31     -10.1479      2.00000
     32     -10.1193      2.00000
     33      -6.1246      2.00000
     34      -5.6566      2.00000
     35      -5.5478      2.00000
     36      -5.1792      2.00000
     37      -5.0972      2.00000
     38      -5.0096      2.00000
     39      -5.0018      2.00000
     40      -4.9767      2.00000
     41      -4.8952      2.00000
     42      -4.7873      2.00000
     43      -4.7103      2.00000
     44      -4.6212      2.00000
     45       2.0715      2.00000
     46       2.1853      2.00000
     47       2.3635      2.00000
     48       2.6336      2.00000
     49       2.6458      2.00000
     50       2.9322      2.00000
     51       3.0832      2.00000
     52       3.1824      2.00000
     53       3.2066      2.00000
     54       3.3043      2.00000
     55       3.3513      2.00000
     56       3.3839      2.00000
     57       3.4212      2.00000
     58       3.6990      2.00000
     59       3.8305      2.00000
     60       3.8545      2.00000
     61       3.9068      2.00000
     62       3.9326      2.00000
     63       3.9945      2.00000
     64       4.0417      2.00000
     65       4.1140      2.00000
     66       4.1386      2.00000
     67       4.1836      2.00000
     68       4.3191      2.00000
     69       4.4217      2.00000
     70       4.5202      2.00000
     71       4.6943      2.00000
     72       4.8254      2.00000
     73       4.8384      2.00000
     74       4.8577      2.00000
     75       4.9763      2.00000
     76       5.1074      2.00000
     77       5.2111      2.00000
     78       5.2858      2.00000
     79       5.6611      2.00000
     80       5.7010      2.00000
     81       6.8441      2.00042
     82       7.2119      2.05305
     83       7.2954      1.83691
     84       7.4157      0.99136
     85       7.4467      0.73304
     86       7.4633      0.60163
     87       7.4911      0.40281
     88       7.4955      0.37382
     89       7.5218      0.22196
     90       7.5373      0.14851
     91       7.5444      0.11876
     92       7.5455      0.11456
     93       7.5467      0.10986
     94       7.5745      0.02052
     95       7.5815      0.00349
     96       7.5822      0.00193
     97       7.5907     -0.01554
     98       7.6063     -0.04038
     99       7.6070     -0.04131
    100       7.6090     -0.04381
    101       7.6120     -0.04729
    102       7.6234     -0.05813
    103       7.6357     -0.06575
    104       7.6739     -0.06950

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4775      2.00000
      2     -27.4738      2.00000
      3     -27.4447      2.00000
      4     -27.4430      2.00000
      5     -27.4184      2.00000
      6     -27.4173      2.00000
      7     -27.4083      2.00000
      8     -27.4067      2.00000
      9     -10.7970      2.00000
     10     -10.7869      2.00000
     11     -10.7370      2.00000
     12     -10.7013      2.00000
     13     -10.6944      2.00000
     14     -10.6590      2.00000
     15     -10.6489      2.00000
     16     -10.5229      2.00000
     17     -10.5097      2.00000
     18     -10.5080      2.00000
     19     -10.4892      2.00000
     20     -10.4600      2.00000
     21     -10.3709      2.00000
     22     -10.3705      2.00000
     23     -10.3648      2.00000
     24     -10.3053      2.00000
     25     -10.3002      2.00000
     26     -10.2864      2.00000
     27     -10.2170      2.00000
     28     -10.2136      2.00000
     29     -10.2124      2.00000
     30     -10.1538      2.00000
     31     -10.1427      2.00000
     32     -10.1071      2.00000
     33      -5.6763      2.00000
     34      -5.4661      2.00000
     35      -5.3295      2.00000
     36      -5.2538      2.00000
     37      -5.1232      2.00000
     38      -5.0843      2.00000
     39      -5.0425      2.00000
     40      -4.9933      2.00000
     41      -4.8779      2.00000
     42      -4.8545      2.00000
     43      -4.8485      2.00000
     44      -4.8150      2.00000
     45       2.4086      2.00000
     46       2.5019      2.00000
     47       2.5862      2.00000
     48       2.6627      2.00000
     49       2.7057      2.00000
     50       2.8310      2.00000
     51       2.8547      2.00000
     52       2.9034      2.00000
     53       3.0162      2.00000
     54       3.1411      2.00000
     55       3.2807      2.00000
     56       3.4193      2.00000
     57       3.4653      2.00000
     58       3.5229      2.00000
     59       3.7821      2.00000
     60       3.7982      2.00000
     61       3.8910      2.00000
     62       3.8959      2.00000
     63       4.0335      2.00000
     64       4.0535      2.00000
     65       4.0915      2.00000
     66       4.1365      2.00000
     67       4.1965      2.00000
     68       4.2127      2.00000
     69       4.4691      2.00000
     70       4.4952      2.00000
     71       4.5267      2.00000
     72       4.7390      2.00000
     73       4.8926      2.00000
     74       4.8978      2.00000
     75       4.9055      2.00000
     76       5.0030      2.00000
     77       5.0363      2.00000
     78       5.2879      2.00000
     79       5.3093      2.00000
     80       5.5115      2.00000
     81       7.2229      2.04061
     82       7.3542      1.48715
     83       7.3863      1.23723
     84       7.4595      0.63103
     85       7.4685      0.56210
     86       7.4764      0.50421
     87       7.4766      0.50310
     88       7.4872      0.42910
     89       7.5062      0.30846
     90       7.5147      0.25992
     91       7.5243      0.20942
     92       7.5358      0.15508
     93       7.5398      0.13779
     94       7.5429      0.12501
     95       7.5573      0.07123
     96       7.5705      0.03090
     97       7.5781      0.01151
     98       7.6088     -0.04358
     99       7.6098     -0.04482
    100       7.6231     -0.05792
    101       7.6319     -0.06380
    102       7.6405     -0.06772
    103       7.6525     -0.07051
    104       7.6651     -0.07069

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4657      2.00000
      2     -27.4638      2.00000
      3     -27.4348      2.00000
      4     -27.4338      2.00000
      5     -27.4064      2.00000
      6     -27.4064      2.00000
      7     -27.4014      2.00000
      8     -27.4001      2.00000
      9     -10.9481      2.00000
     10     -10.9280      2.00000
     11     -10.7618      2.00000
     12     -10.7377      2.00000
     13     -10.6682      2.00000
     14     -10.6677      2.00000
     15     -10.6647      2.00000
     16     -10.6304      2.00000
     17     -10.6019      2.00000
     18     -10.5772      2.00000
     19     -10.5421      2.00000
     20     -10.4994      2.00000
     21     -10.4317      2.00000
     22     -10.4113      2.00000
     23     -10.3618      2.00000
     24     -10.3429      2.00000
     25     -10.2612      2.00000
     26     -10.2607      2.00000
     27     -10.2555      2.00000
     28     -10.2446      2.00000
     29     -10.1993      2.00000
     30     -10.1671      2.00000
     31     -10.1196      2.00000
     32     -10.0991      2.00000
     33      -5.6097      2.00000
     34      -5.5421      2.00000
     35      -5.3165      2.00000
     36      -5.2096      2.00000
     37      -5.1757      2.00000
     38      -5.1589      2.00000
     39      -5.1226      2.00000
     40      -4.9527      2.00000
     41      -4.8320      2.00000
     42      -4.8019      2.00000
     43      -4.7906      2.00000
     44      -4.7433      2.00000
     45       2.3477      2.00000
     46       2.3778      2.00000
     47       2.4441      2.00000
     48       2.5235      2.00000
     49       2.6044      2.00000
     50       2.7793      2.00000
     51       2.8037      2.00000
     52       3.0354      2.00000
     53       3.0833      2.00000
     54       3.1050      2.00000
     55       3.2598      2.00000
     56       3.3416      2.00000
     57       3.4466      2.00000
     58       3.6734      2.00000
     59       3.6795      2.00000
     60       3.7809      2.00000
     61       3.8497      2.00000
     62       4.0205      2.00000
     63       4.0441      2.00000
     64       4.1480      2.00000
     65       4.1663      2.00000
     66       4.1688      2.00000
     67       4.2289      2.00000
     68       4.2606      2.00000
     69       4.3612      2.00000
     70       4.5346      2.00000
     71       4.6560      2.00000
     72       4.6949      2.00000
     73       4.7142      2.00000
     74       4.8293      2.00000
     75       4.8686      2.00000
     76       4.9641      2.00000
     77       4.9899      2.00000
     78       5.0962      2.00000
     79       5.1825      2.00000
     80       5.2965      2.00000
     81       7.3974      1.14550
     82       7.4202      0.95314
     83       7.4327      0.84837
     84       7.4370      0.81226
     85       7.4445      0.75056
     86       7.4822      0.46318
     87       7.4851      0.44337
     88       7.4894      0.41392
     89       7.5076      0.29992
     90       7.5176      0.24391
     91       7.5212      0.22533
     92       7.5287      0.18760
     93       7.5290      0.18617
     94       7.5345      0.16091
     95       7.5900     -0.01417
     96       7.5963     -0.02559
     97       7.5969     -0.02658
     98       7.5980     -0.02831
     99       7.6242     -0.05879
    100       7.6422     -0.06829
    101       7.6521     -0.07045
    102       7.6532     -0.07059
    103       7.6741     -0.06946
    104       7.6799     -0.06818

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4601      2.00000
      2     -27.4601      2.00000
      3     -27.4303      2.00000
      4     -27.4303      2.00000
      5     -27.4002      2.00000
      6     -27.4002      2.00000
      7     -27.3993      2.00000
      8     -27.3993      2.00000
      9     -11.0280      2.00000
     10     -11.0280      2.00000
     11     -10.8194      2.00000
     12     -10.8194      2.00000
     13     -10.7382      2.00000
     14     -10.7382      2.00000
     15     -10.6328      2.00000
     16     -10.6328      2.00000
     17     -10.5854      2.00000
     18     -10.5854      2.00000
     19     -10.4404      2.00000
     20     -10.4404      2.00000
     21     -10.4390      2.00000
     22     -10.4390      2.00000
     23     -10.3225      2.00000
     24     -10.3225      2.00000
     25     -10.3133      2.00000
     26     -10.3133      2.00000
     27     -10.2124      2.00000
     28     -10.2124      2.00000
     29     -10.2042      2.00000
     30     -10.2042      2.00000
     31     -10.1026      2.00000
     32     -10.1026      2.00000
     33      -5.6829      2.00000
     34      -5.6829      2.00000
     35      -5.3208      2.00000
     36      -5.3208      2.00000
     37      -5.2081      2.00000
     38      -5.2081      2.00000
     39      -4.8892      2.00000
     40      -4.8892      2.00000
     41      -4.7929      2.00000
     42      -4.7929      2.00000
     43      -4.7266      2.00000
     44      -4.7266      2.00000
     45       2.2384      2.00000
     46       2.2384      2.00000
     47       2.4709      2.00000
     48       2.4709      2.00000
     49       2.5235      2.00000
     50       2.5235      2.00000
     51       2.8530      2.00000
     52       2.8530      2.00000
     53       3.1216      2.00000
     54       3.1216      2.00000
     55       3.4520      2.00000
     56       3.4520      2.00000
     57       3.6541      2.00000
     58       3.6541      2.00000
     59       3.7700      2.00000
     60       3.7700      2.00000
     61       3.9733      2.00000
     62       3.9733      2.00000
     63       3.9995      2.00000
     64       3.9995      2.00000
     65       4.1669      2.00000
     66       4.1669      2.00000
     67       4.3695      2.00000
     68       4.3695      2.00000
     69       4.3703      2.00000
     70       4.3703      2.00000
     71       4.5521      2.00000
     72       4.5521      2.00000
     73       4.8443      2.00000
     74       4.8443      2.00000
     75       4.8994      2.00000
     76       4.8994      2.00000
     77       5.0508      2.00000
     78       5.0508      2.00000
     79       5.1843      2.00000
     80       5.1843      2.00000
     81       7.4045      1.08602
     82       7.4045      1.08601
     83       7.4087      1.05033
     84       7.4087      1.05031
     85       7.4771      0.49938
     86       7.4771      0.49938
     87       7.5125      0.27212
     88       7.5125      0.27210
     89       7.5146      0.26015
     90       7.5146      0.26013
     91       7.5261      0.20021
     92       7.5261      0.20020
     93       7.5360      0.15402
     94       7.5360      0.15400
     95       7.5824      0.00154
     96       7.5824      0.00153
     97       7.6262     -0.06023
     98       7.6262     -0.06023
     99       7.6516     -0.07039
    100       7.6517     -0.07040
    101       7.6535     -0.07061
    102       7.6542     -0.07068
    103       7.6823     -0.06754
    104       7.6942     -0.06371

 k-point     6 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4886      2.00000
      2     -27.4831      2.00000
      3     -27.4631      2.00000
      4     -27.4601      2.00000
      5     -27.4331      2.00000
      6     -27.4298      2.00000
      7     -27.4206      2.00000
      8     -27.4184      2.00000
      9     -10.9413      2.00000
     10     -10.8782      2.00000
     11     -10.8616      2.00000
     12     -10.7365      2.00000
     13     -10.6616      2.00000
     14     -10.6187      2.00000
     15     -10.5581      2.00000
     16     -10.4997      2.00000
     17     -10.4587      2.00000
     18     -10.3297      2.00000
     19     -10.3072      2.00000
     20     -10.2872      2.00000
     21     -10.2330      2.00000
     22     -10.2207      2.00000
     23     -10.2017      2.00000
     24     -10.1837      2.00000
     25     -10.1767      2.00000
     26     -10.1583      2.00000
     27     -10.1580      2.00000
     28     -10.1546      2.00000
     29     -10.1361      2.00000
     30     -10.1358      2.00000
     31     -10.1182      2.00000
     32     -10.1028      2.00000
     33      -6.1300      2.00000
     34      -5.6885      2.00000
     35      -5.5433      2.00000
     36      -5.3058      2.00000
     37      -5.2171      2.00000
     38      -5.0788      2.00000
     39      -5.0228      2.00000
     40      -4.9690      2.00000
     41      -4.8742      2.00000
     42      -4.7389      2.00000
     43      -4.6067      2.00000
     44      -4.6027      2.00000
     45       2.0178      2.00000
     46       2.1460      2.00000
     47       2.3026      2.00000
     48       2.6714      2.00000
     49       2.8530      2.00000
     50       3.0023      2.00000
     51       3.1126      2.00000
     52       3.2133      2.00000
     53       3.2473      2.00000
     54       3.2878      2.00000
     55       3.3266      2.00000
     56       3.3640      2.00000
     57       3.4852      2.00000
     58       3.5485      2.00000
     59       3.5873      2.00000
     60       3.6636      2.00000
     61       3.8714      2.00000
     62       3.8878      2.00000
     63       3.9516      2.00000
     64       4.0401      2.00000
     65       4.0782      2.00000
     66       4.0856      2.00000
     67       4.3456      2.00000
     68       4.4220      2.00000
     69       4.5451      2.00000
     70       4.6441      2.00000
     71       4.6996      2.00000
     72       4.7346      2.00000
     73       4.9597      2.00000
     74       5.0368      2.00000
     75       5.1620      2.00000
     76       5.2631      2.00000
     77       5.2975      2.00000
     78       5.5187      2.00000
     79       5.5266      2.00000
     80       5.6040      2.00000
     81       6.8659      2.00073
     82       7.2143      2.05063
     83       7.2394      2.01419
     84       7.3894      1.21184
     85       7.4390      0.79625
     86       7.4501      0.70587
     87       7.4885      0.41971
     88       7.5033      0.32558
     89       7.5121      0.27448
     90       7.5309      0.17713
     91       7.5565      0.07418
     92       7.5601      0.06202
     93       7.5674      0.03964
     94       7.5674      0.03962
     95       7.5898     -0.01381
     96       7.5925     -0.01899
     97       7.5970     -0.02664
     98       7.6055     -0.03942
     99       7.6058     -0.03969
    100       7.6156     -0.05117
    101       7.6234     -0.05817
    102       7.6266     -0.06054
    103       7.6448     -0.06904
    104       7.6858     -0.06653

 k-point     7 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4840      2.00000
      2     -27.4790      2.00000
      3     -27.4590      2.00000
      4     -27.4563      2.00000
      5     -27.4287      2.00000
      6     -27.4259      2.00000
      7     -27.4173      2.00000
      8     -27.4153      2.00000
      9     -10.8980      2.00000
     10     -10.8409      2.00000
     11     -10.8196      2.00000
     12     -10.7073      2.00000
     13     -10.6563      2.00000
     14     -10.6130      2.00000
     15     -10.5624      2.00000
     16     -10.4961      2.00000
     17     -10.4569      2.00000
     18     -10.3726      2.00000
     19     -10.3285      2.00000
     20     -10.3093      2.00000
     21     -10.2814      2.00000
     22     -10.2680      2.00000
     23     -10.2614      2.00000
     24     -10.2468      2.00000
     25     -10.2174      2.00000
     26     -10.2162      2.00000
     27     -10.2063      2.00000
     28     -10.1892      2.00000
     29     -10.1752      2.00000
     30     -10.1675      2.00000
     31     -10.1504      2.00000
     32     -10.1472      2.00000
     33      -5.9663      2.00000
     34      -5.5629      2.00000
     35      -5.4746      2.00000
     36      -5.2175      2.00000
     37      -5.1518      2.00000
     38      -5.1106      2.00000
     39      -5.0060      2.00000
     40      -4.9943      2.00000
     41      -4.9115      2.00000
     42      -4.8161      2.00000
     43      -4.6981      2.00000
     44      -4.6972      2.00000
     45       2.1607      2.00000
     46       2.2544      2.00000
     47       2.3153      2.00000
     48       2.7680      2.00000
     49       2.7725      2.00000
     50       2.9200      2.00000
     51       2.9382      2.00000
     52       3.1060      2.00000
     53       3.1721      2.00000
     54       3.2286      2.00000
     55       3.3593      2.00000
     56       3.3656      2.00000
     57       3.5561      2.00000
     58       3.5932      2.00000
     59       3.6268      2.00000
     60       3.6277      2.00000
     61       3.8068      2.00000
     62       3.8171      2.00000
     63       4.0036      2.00000
     64       4.0332      2.00000
     65       4.1034      2.00000
     66       4.1421      2.00000
     67       4.3472      2.00000
     68       4.4161      2.00000
     69       4.4481      2.00000
     70       4.6266      2.00000
     71       4.7865      2.00000
     72       4.8339      2.00000
     73       4.9141      2.00000
     74       4.9360      2.00000
     75       4.9752      2.00000
     76       5.1444      2.00000
     77       5.1450      2.00000
     78       5.4710      2.00000
     79       5.5435      2.00000
     80       5.6473      2.00000
     81       7.0150      2.01608
     82       7.2642      1.95383
     83       7.2951      1.83801
     84       7.4271      0.89561
     85       7.4585      0.63871
     86       7.4664      0.57813
     87       7.4710      0.54354
     88       7.4969      0.36524
     89       7.5156      0.25472
     90       7.5254      0.20389
     91       7.5404      0.13509
     92       7.5424      0.12705
     93       7.5674      0.03979
     94       7.5680      0.03813
     95       7.5737      0.02250
     96       7.5869     -0.00802
     97       7.5920     -0.01807
     98       7.6051     -0.03879
     99       7.6060     -0.04005
    100       7.6175     -0.05302
    101       7.6223     -0.05730
    102       7.6299     -0.06266
    103       7.6460     -0.06936
    104       7.6629     -0.07083

 k-point     8 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4727      2.00000
      2     -27.4690      2.00000
      3     -27.4492      2.00000
      4     -27.4473      2.00000
      5     -27.4178      2.00000
      6     -27.4162      2.00000
      7     -27.4096      2.00000
      8     -27.4077      2.00000
      9     -10.7918      2.00000
     10     -10.7473      2.00000
     11     -10.7469      2.00000
     12     -10.7123      2.00000
     13     -10.6696      2.00000
     14     -10.6653      2.00000
     15     -10.6448      2.00000
     16     -10.5560      2.00000
     17     -10.5230      2.00000
     18     -10.4776      2.00000
     19     -10.4436      2.00000
     20     -10.4397      2.00000
     21     -10.4006      2.00000
     22     -10.3711      2.00000
     23     -10.3514      2.00000
     24     -10.3135      2.00000
     25     -10.2947      2.00000
     26     -10.2799      2.00000
     27     -10.2553      2.00000
     28     -10.2251      2.00000
     29     -10.2217      2.00000
     30     -10.1571      2.00000
     31     -10.1508      2.00000
     32     -10.1365      2.00000
     33      -5.6062      2.00000
     34      -5.4369      2.00000
     35      -5.2997      2.00000
     36      -5.2646      2.00000
     37      -5.1071      2.00000
     38      -5.0802      2.00000
     39      -5.0321      2.00000
     40      -5.0004      2.00000
     41      -4.9268      2.00000
     42      -4.8988      2.00000
     43      -4.8612      2.00000
     44      -4.8205      2.00000
     45       2.2891      2.00000
     46       2.4345      2.00000
     47       2.4769      2.00000
     48       2.6050      2.00000
     49       2.6557      2.00000
     50       2.7927      2.00000
     51       2.8314      2.00000
     52       2.9429      2.00000
     53       3.1791      2.00000
     54       3.2515      2.00000
     55       3.2899      2.00000
     56       3.3560      2.00000
     57       3.3690      2.00000
     58       3.5629      2.00000
     59       3.5669      2.00000
     60       3.7822      2.00000
     61       3.8368      2.00000
     62       3.8933      2.00000
     63       3.9448      2.00000
     64       4.0152      2.00000
     65       4.1082      2.00000
     66       4.1235      2.00000
     67       4.3898      2.00000
     68       4.4084      2.00000
     69       4.4398      2.00000
     70       4.5144      2.00000
     71       4.6063      2.00000
     72       4.8122      2.00000
     73       4.8577      2.00000
     74       4.8865      2.00000
     75       4.9479      2.00000
     76       5.0610      2.00000
     77       5.1778      2.00000
     78       5.2420      2.00000
     79       5.3873      2.00000
     80       5.5914      2.00000
     81       7.2768      1.91213
     82       7.3088      1.77161
     83       7.4176      0.97523
     84       7.4214      0.94328
     85       7.4756      0.51023
     86       7.4770      0.49998
     87       7.4851      0.44344
     88       7.5002      0.34449
     89       7.5194      0.23446
     90       7.5207      0.22790
     91       7.5230      0.21598
     92       7.5383      0.14416
     93       7.5473      0.10726
     94       7.5629      0.05319
     95       7.5669      0.04132
     96       7.5679      0.03831
     97       7.5795      0.00805
     98       7.6022     -0.03477
     99       7.6138     -0.04937
    100       7.6177     -0.05326
    101       7.6365     -0.06613
    102       7.6429     -0.06849
    103       7.6463     -0.06942
    104       7.6511     -0.07032

 k-point     9 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4612      2.00000
      2     -27.4593      2.00000
      3     -27.4393      2.00000
      4     -27.4383      2.00000
      5     -27.4063      2.00000
      6     -27.4058      2.00000
      7     -27.4021      2.00000
      8     -27.4009      2.00000
      9     -10.9258      2.00000
     10     -10.8990      2.00000
     11     -10.8036      2.00000
     12     -10.7960      2.00000
     13     -10.6897      2.00000
     14     -10.6748      2.00000
     15     -10.6472      2.00000
     16     -10.6160      2.00000
     17     -10.5795      2.00000
     18     -10.5425      2.00000
     19     -10.5304      2.00000
     20     -10.5076      2.00000
     21     -10.4405      2.00000
     22     -10.3945      2.00000
     23     -10.3356      2.00000
     24     -10.3170      2.00000
     25     -10.2867      2.00000
     26     -10.2569      2.00000
     27     -10.2490      2.00000
     28     -10.2394      2.00000
     29     -10.2263      2.00000
     30     -10.1618      2.00000
     31     -10.1403      2.00000
     32     -10.1289      2.00000
     33      -5.5546      2.00000
     34      -5.4809      2.00000
     35      -5.4203      2.00000
     36      -5.2353      2.00000
     37      -5.1923      2.00000
     38      -5.1341      2.00000
     39      -5.0517      2.00000
     40      -5.0036      2.00000
     41      -4.8822      2.00000
     42      -4.7918      2.00000
     43      -4.7388      2.00000
     44      -4.7379      2.00000
     45       2.2314      2.00000
     46       2.3341      2.00000
     47       2.4252      2.00000
     48       2.5874      2.00000
     49       2.6296      2.00000
     50       2.7476      2.00000
     51       2.8173      2.00000
     52       2.9512      2.00000
     53       3.0209      2.00000
     54       3.0327      2.00000
     55       3.1962      2.00000
     56       3.3428      2.00000
     57       3.4305      2.00000
     58       3.5669      2.00000
     59       3.6390      2.00000
     60       3.7188      2.00000
     61       3.7899      2.00000
     62       3.9102      2.00000
     63       4.0237      2.00000
     64       4.0789      2.00000
     65       4.1857      2.00000
     66       4.2295      2.00000
     67       4.2480      2.00000
     68       4.3837      2.00000
     69       4.4284      2.00000
     70       4.5051      2.00000
     71       4.6235      2.00000
     72       4.7980      2.00000
     73       4.8003      2.00000
     74       4.8875      2.00000
     75       4.9422      2.00000
     76       5.0117      2.00000
     77       5.0752      2.00000
     78       5.1472      2.00000
     79       5.3814      2.00000
     80       5.3831      2.00000
     81       7.3644      1.41133
     82       7.3742      1.33513
     83       7.4122      1.02145
     84       7.4415      0.77543
     85       7.4533      0.68018
     86       7.4869      0.43081
     87       7.4943      0.38194
     88       7.5071      0.30311
     89       7.5208      0.22705
     90       7.5223      0.21967
     91       7.5312      0.17577
     92       7.5439      0.12066
     93       7.5473      0.10758
     94       7.5536      0.08409
     95       7.5855     -0.00514
     96       7.5949     -0.02314
     97       7.5963     -0.02547
     98       7.6107     -0.04582
     99       7.6231     -0.05789
    100       7.6288     -0.06200
    101       7.6408     -0.06781
    102       7.6497     -0.07010
    103       7.6556     -0.07078
    104       7.6559     -0.07081

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4559      2.00000
      2     -27.4559      2.00000
      3     -27.4347      2.00000
      4     -27.4347      2.00000
      5     -27.4002      2.00000
      6     -27.4002      2.00000
      7     -27.3998      2.00000
      8     -27.3998      2.00000
      9     -10.9973      2.00000
     10     -10.9973      2.00000
     11     -10.8632      2.00000
     12     -10.8632      2.00000
     13     -10.7465      2.00000
     14     -10.7465      2.00000
     15     -10.6611      2.00000
     16     -10.6610      2.00000
     17     -10.5283      2.00000
     18     -10.5283      2.00000
     19     -10.4552      2.00000
     20     -10.4552      2.00000
     21     -10.4415      2.00000
     22     -10.4415      2.00000
     23     -10.2918      2.00000
     24     -10.2918      2.00000
     25     -10.2901      2.00000
     26     -10.2901      2.00000
     27     -10.2422      2.00000
     28     -10.2422      2.00000
     29     -10.1942      2.00000
     30     -10.1942      2.00000
     31     -10.1292      2.00000
     32     -10.1292      2.00000
     33      -5.6034      2.00000
     34      -5.6034      2.00000
     35      -5.3892      2.00000
     36      -5.3892      2.00000
     37      -5.2257      2.00000
     38      -5.2257      2.00000
     39      -4.9125      2.00000
     40      -4.9125      2.00000
     41      -4.7860      2.00000
     42      -4.7860      2.00000
     43      -4.6917      2.00000
     44      -4.6917      2.00000
     45       2.3075      2.00000
     46       2.3075      2.00000
     47       2.4285      2.00000
     48       2.4285      2.00000
     49       2.5360      2.00000
     50       2.5360      2.00000
     51       2.8719      2.00000
     52       2.8719      2.00000
     53       2.9812      2.00000
     54       2.9812      2.00000
     55       3.2924      2.00000
     56       3.2924      2.00000
     57       3.5758      2.00000
     58       3.5758      2.00000
     59       3.6839      2.00000
     60       3.6839      2.00000
     61       3.9298      2.00000
     62       3.9298      2.00000
     63       3.9503      2.00000
     64       3.9503      2.00000
     65       4.2867      2.00000
     66       4.2867      2.00000
     67       4.3372      2.00000
     68       4.3372      2.00000
     69       4.4502      2.00000
     70       4.4502      2.00000
     71       4.6095      2.00000
     72       4.6095      2.00000
     73       4.8732      2.00000
     74       4.8732      2.00000
     75       4.8955      2.00000
     76       4.8955      2.00000
     77       5.1977      2.00000
     78       5.1977      2.00000
     79       5.3227      2.00000
     80       5.3227      2.00000
     81       7.3772      1.31079
     82       7.3773      1.31076
     83       7.4073      1.06238
     84       7.4073      1.06235
     85       7.4901      0.40963
     86       7.4901      0.40962
     87       7.5063      0.30742
     88       7.5063      0.30740
     89       7.5168      0.24834
     90       7.5168      0.24832
     91       7.5409      0.13295
     92       7.5409      0.13294
     93       7.5483      0.10361
     94       7.5483      0.10360
     95       7.6082     -0.04282
     96       7.6082     -0.04282
     97       7.6092     -0.04407
     98       7.6092     -0.04407
     99       7.6462     -0.06939
    100       7.6462     -0.06940
    101       7.6503     -0.07020
    102       7.6503     -0.07020
    103       7.6637     -0.07079
    104       7.6638     -0.07078

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4758      2.00000
      2     -27.4758      2.00000
      3     -27.4713      2.00000
      4     -27.4713      2.00000
      5     -27.4299      2.00000
      6     -27.4299      2.00000
      7     -27.4214      2.00000
      8     -27.4214      2.00000
      9     -10.9015      2.00000
     10     -10.9015      2.00000
     11     -10.7143      2.00000
     12     -10.7143      2.00000
     13     -10.6599      2.00000
     14     -10.6599      2.00000
     15     -10.5384      2.00000
     16     -10.5384      2.00000
     17     -10.4546      2.00000
     18     -10.4546      2.00000
     19     -10.2806      2.00000
     20     -10.2806      2.00000
     21     -10.2382      2.00000
     22     -10.2382      2.00000
     23     -10.1991      2.00000
     24     -10.1991      2.00000
     25     -10.1715      2.00000
     26     -10.1715      2.00000
     27     -10.1648      2.00000
     28     -10.1648      2.00000
     29     -10.1474      2.00000
     30     -10.1474      2.00000
     31     -10.1120      2.00000
     32     -10.1120      2.00000
     33      -5.7155      2.00000
     34      -5.7155      2.00000
     35      -5.4085      2.00000
     36      -5.4085      2.00000
     37      -5.2099      2.00000
     38      -5.2099      2.00000
     39      -5.1238      2.00000
     40      -5.1238      2.00000
     41      -4.8111      2.00000
     42      -4.8111      2.00000
     43      -4.6301      2.00000
     44      -4.6301      2.00000
     45       2.3151      2.00000
     46       2.3151      2.00000
     47       2.5116      2.00000
     48       2.5116      2.00000
     49       2.8447      2.00000
     50       2.8447      2.00000
     51       3.1692      2.00000
     52       3.1692      2.00000
     53       3.3028      2.00000
     54       3.3028      2.00000
     55       3.3306      2.00000
     56       3.3306      2.00000
     57       3.4453      2.00000
     58       3.4453      2.00000
     59       3.6553      2.00000
     60       3.6553      2.00000
     61       3.6806      2.00000
     62       3.6806      2.00000
     63       3.6975      2.00000
     64       3.6975      2.00000
     65       4.2648      2.00000
     66       4.2648      2.00000
     67       4.3754      2.00000
     68       4.3754      2.00000
     69       4.6283      2.00000
     70       4.6283      2.00000
     71       4.9078      2.00000
     72       4.9078      2.00000
     73       4.9836      2.00000
     74       4.9836      2.00000
     75       5.1852      2.00000
     76       5.1852      2.00000
     77       5.2690      2.00000
     78       5.2691      2.00000
     79       5.6470      2.00000
     80       5.6470      2.00000
     81       7.1927      2.06620
     82       7.1927      2.06620
     83       7.3485      1.52791
     84       7.3485      1.52790
     85       7.4627      0.60622
     86       7.4627      0.60621
     87       7.4840      0.45052
     88       7.4840      0.45050
     89       7.5034      0.32484
     90       7.5034      0.32483
     91       7.5277      0.19272
     92       7.5277      0.19271
     93       7.5815      0.00338
     94       7.5815      0.00338
     95       7.5910     -0.01623
     96       7.5911     -0.01624
     97       7.6013     -0.03343
     98       7.6013     -0.03343
     99       7.6102     -0.04529
    100       7.6102     -0.04530
    101       7.6308     -0.06321
    102       7.6308     -0.06321
    103       7.6765     -0.06898
    104       7.6765     -0.06898

 k-point    12 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4715      2.00000
      2     -27.4715      2.00000
      3     -27.4673      2.00000
      4     -27.4673      2.00000
      5     -27.4257      2.00000
      6     -27.4257      2.00000
      7     -27.4182      2.00000
      8     -27.4182      2.00000
      9     -10.8594      2.00000
     10     -10.8594      2.00000
     11     -10.6930      2.00000
     12     -10.6930      2.00000
     13     -10.6579      2.00000
     14     -10.6579      2.00000
     15     -10.5430      2.00000
     16     -10.5430      2.00000
     17     -10.4395      2.00000
     18     -10.4395      2.00000
     19     -10.2973      2.00000
     20     -10.2973      2.00000
     21     -10.2789      2.00000
     22     -10.2789      2.00000
     23     -10.2597      2.00000
     24     -10.2597      2.00000
     25     -10.2385      2.00000
     26     -10.2385      2.00000
     27     -10.2048      2.00000
     28     -10.2048      2.00000
     29     -10.1853      2.00000
     30     -10.1853      2.00000
     31     -10.1542      2.00000
     32     -10.1542      2.00000
     33      -5.6160      2.00000
     34      -5.6160      2.00000
     35      -5.3460      2.00000
     36      -5.3460      2.00000
     37      -5.1436      2.00000
     38      -5.1436      2.00000
     39      -5.1031      2.00000
     40      -5.1031      2.00000
     41      -4.8786      2.00000
     42      -4.8786      2.00000
     43      -4.7163      2.00000
     44      -4.7163      2.00000
     45       2.2973      2.00000
     46       2.2973      2.00000
     47       2.5238      2.00000
     48       2.5238      2.00000
     49       2.8424      2.00000
     50       2.8424      2.00000
     51       2.9821      2.00000
     52       2.9821      2.00000
     53       3.2256      2.00000
     54       3.2256      2.00000
     55       3.3598      2.00000
     56       3.3598      2.00000
     57       3.4376      2.00000
     58       3.4376      2.00000
     59       3.6908      2.00000
     60       3.6908      2.00000
     61       3.7594      2.00000
     62       3.7595      2.00000
     63       3.8999      2.00000
     64       3.8999      2.00000
     65       3.9823      2.00000
     66       3.9823      2.00000
     67       4.5075      2.00000
     68       4.5076      2.00000
     69       4.7075      2.00000
     70       4.7075      2.00000
     71       4.8360      2.00000
     72       4.8360      2.00000
     73       4.9932      2.00000
     74       4.9932      2.00000
     75       5.0732      2.00000
     76       5.0732      2.00000
     77       5.2343      2.00000
     78       5.2343      2.00000
     79       5.6140      2.00000
     80       5.6140      2.00000
     81       7.2399      2.01329
     82       7.2399      2.01329
     83       7.3884      1.22062
     84       7.3884      1.22062
     85       7.4669      0.57458
     86       7.4669      0.57457
     87       7.4890      0.41697
     88       7.4890      0.41697
     89       7.5064      0.30701
     90       7.5064      0.30701
     91       7.5231      0.21516
     92       7.5231      0.21516
     93       7.5687      0.03594
     94       7.5687      0.03594
     95       7.5954     -0.02399
     96       7.5954     -0.02399
     97       7.5984     -0.02902
     98       7.5984     -0.02902
     99       7.6114     -0.04669
    100       7.6114     -0.04670
    101       7.6280     -0.06146
    102       7.6280     -0.06146
    103       7.6562     -0.07082
    104       7.6562     -0.07082

 k-point    13 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4609      2.00000
      2     -27.4609      2.00000
      3     -27.4579      2.00000
      4     -27.4579      2.00000
      5     -27.4158      2.00000
      6     -27.4157      2.00000
      7     -27.4101      2.00000
      8     -27.4101      2.00000
      9     -10.7539      2.00000
     10     -10.7539      2.00000
     11     -10.7260      2.00000
     12     -10.7260      2.00000
     13     -10.6807      2.00000
     14     -10.6807      2.00000
     15     -10.6011      2.00000
     16     -10.6011      2.00000
     17     -10.4686      2.00000
     18     -10.4686      2.00000
     19     -10.4013      2.00000
     20     -10.4013      2.00000
     21     -10.3948      2.00000
     22     -10.3948      2.00000
     23     -10.3700      2.00000
     24     -10.3700      2.00000
     25     -10.2901      2.00000
     26     -10.2901      2.00000
     27     -10.2516      2.00000
     28     -10.2516      2.00000
     29     -10.2107      2.00000
     30     -10.2107      2.00000
     31     -10.1476      2.00000
     32     -10.1476      2.00000
     33      -5.4673      2.00000
     34      -5.4673      2.00000
     35      -5.2729      2.00000
     36      -5.2729      2.00000
     37      -5.0757      2.00000
     38      -5.0757      2.00000
     39      -5.0076      2.00000
     40      -5.0076      2.00000
     41      -4.9805      2.00000
     42      -4.9805      2.00000
     43      -4.8481      2.00000
     44      -4.8481      2.00000
     45       2.2438      2.00000
     46       2.2438      2.00000
     47       2.5222      2.00000
     48       2.5222      2.00000
     49       2.6520      2.00000
     50       2.6520      2.00000
     51       3.0090      2.00000
     52       3.0090      2.00000
     53       3.1310      2.00000
     54       3.1310      2.00000
     55       3.2701      2.00000
     56       3.2701      2.00000
     57       3.5263      2.00000
     58       3.5263      2.00000
     59       3.6053      2.00000
     60       3.6053      2.00000
     61       3.8564      2.00000
     62       3.8564      2.00000
     63       3.9086      2.00000
     64       3.9086      2.00000
     65       4.1588      2.00000
     66       4.1588      2.00000
     67       4.4377      2.00000
     68       4.4377      2.00000
     69       4.6383      2.00000
     70       4.6383      2.00000
     71       4.7565      2.00000
     72       4.7565      2.00000
     73       4.8987      2.00000
     74       4.8987      2.00000
     75       4.9757      2.00000
     76       4.9757      2.00000
     77       5.1955      2.00000
     78       5.1955      2.00000
     79       5.6150      2.00000
     80       5.6150      2.00000
     81       7.2974      1.82787
     82       7.2974      1.82787
     83       7.4386      0.79898
     84       7.4386      0.79898
     85       7.4625      0.60760
     86       7.4625      0.60759
     87       7.5085      0.29503
     88       7.5085      0.29503
     89       7.5131      0.26869
     90       7.5131      0.26868
     91       7.5362      0.15325
     92       7.5362      0.15325
     93       7.5599      0.06278
     94       7.5599      0.06277
     95       7.5810      0.00453
     96       7.5810      0.00453
     97       7.5965     -0.02594
     98       7.5965     -0.02594
     99       7.6045     -0.03807
    100       7.6046     -0.03807
    101       7.6336     -0.06473
    102       7.6336     -0.06473
    103       7.6375     -0.06653
    104       7.6375     -0.06653

 k-point    14 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4503      2.00000
      2     -27.4503      2.00000
      3     -27.4486      2.00000
      4     -27.4486      2.00000
      5     -27.4054      2.00000
      6     -27.4054      2.00000
      7     -27.4023      2.00000
      8     -27.4023      2.00000
      9     -10.8716      2.00000
     10     -10.8716      2.00000
     11     -10.8456      2.00000
     12     -10.8456      2.00000
     13     -10.6858      2.00000
     14     -10.6858      2.00000
     15     -10.6471      2.00000
     16     -10.6471      2.00000
     17     -10.5873      2.00000
     18     -10.5873      2.00000
     19     -10.4436      2.00000
     20     -10.4436      2.00000
     21     -10.3799      2.00000
     22     -10.3799      2.00000
     23     -10.3568      2.00000
     24     -10.3568      2.00000
     25     -10.2825      2.00000
     26     -10.2825      2.00000
     27     -10.2533      2.00000
     28     -10.2533      2.00000
     29     -10.1945      2.00000
     30     -10.1945      2.00000
     31     -10.1501      2.00000
     32     -10.1501      2.00000
     33      -5.4781      2.00000
     34      -5.4781      2.00000
     35      -5.3623      2.00000
     36      -5.3623      2.00000
     37      -5.1382      2.00000
     38      -5.1382      2.00000
     39      -5.0750      2.00000
     40      -5.0750      2.00000
     41      -4.8144      2.00000
     42      -4.8144      2.00000
     43      -4.7278      2.00000
     44      -4.7278      2.00000
     45       2.3028      2.00000
     46       2.3028      2.00000
     47       2.3602      2.00000
     48       2.3602      2.00000
     49       2.6146      2.00000
     50       2.6146      2.00000
     51       2.9560      2.00000
     52       2.9560      2.00000
     53       3.1030      2.00000
     54       3.1030      2.00000
     55       3.2090      2.00000
     56       3.2090      2.00000
     57       3.3194      2.00000
     58       3.3194      2.00000
     59       3.6952      2.00000
     60       3.6952      2.00000
     61       3.8620      2.00000
     62       3.8620      2.00000
     63       3.9242      2.00000
     64       3.9242      2.00000
     65       4.2374      2.00000
     66       4.2374      2.00000
     67       4.4589      2.00000
     68       4.4589      2.00000
     69       4.5378      2.00000
     70       4.5378      2.00000
     71       4.6714      2.00000
     72       4.6714      2.00000
     73       4.8020      2.00000
     74       4.8020      2.00000
     75       5.0103      2.00000
     76       5.0103      2.00000
     77       5.1495      2.00000
     78       5.1495      2.00000
     79       5.6111      2.00000
     80       5.6111      2.00000
     81       7.3356      1.61457
     82       7.3356      1.61456
     83       7.4292      0.87784
     84       7.4292      0.87782
     85       7.4755      0.51059
     86       7.4755      0.51058
     87       7.5145      0.26065
     88       7.5145      0.26063
     89       7.5351      0.15815
     90       7.5351      0.15814
     91       7.5404      0.13533
     92       7.5404      0.13532
     93       7.5601      0.06209
     94       7.5601      0.06209
     95       7.5760      0.01669
     96       7.5760      0.01669
     97       7.6058     -0.03971
     98       7.6058     -0.03972
     99       7.6153     -0.05088
    100       7.6153     -0.05088
    101       7.6506     -0.07025
    102       7.6507     -0.07027
    103       7.6579     -0.07089
    104       7.6675     -0.07046

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4455      2.00000
      2     -27.4455      2.00000
      3     -27.4454      2.00000
      4     -27.4454      2.00000
      5     -27.4002      2.00000
      6     -27.4002      2.00000
      7     -27.4002      2.00000
      8     -27.4002      2.00000
      9     -10.9314      2.00000
     10     -10.9314      2.00000
     11     -10.9314      2.00000
     12     -10.9314      2.00000
     13     -10.7246      2.00000
     14     -10.7246      2.00000
     15     -10.7246      2.00000
     16     -10.7246      2.00000
     17     -10.4854      2.00000
     18     -10.4854      2.00000
     19     -10.4854      2.00000
     20     -10.4854      2.00000
     21     -10.3446      2.00000
     22     -10.3446      2.00000
     23     -10.3446      2.00000
     24     -10.3445      2.00000
     25     -10.2674      2.00000
     26     -10.2674      2.00000
     27     -10.2674      2.00000
     28     -10.2674      2.00000
     29     -10.1682      2.00000
     30     -10.1682      2.00000
     31     -10.1682      2.00000
     32     -10.1682      2.00000
     33      -5.4824      2.00000
     34      -5.4823      2.00000
     35      -5.4823      2.00000
     36      -5.4823      2.00000
     37      -5.1263      2.00000
     38      -5.1263      2.00000
     39      -5.1263      2.00000
     40      -5.1263      2.00000
     41      -4.6896      2.00000
     42      -4.6896      2.00000
     43      -4.6896      2.00000
     44      -4.6896      2.00000
     45       2.3366      2.00000
     46       2.3366      2.00000
     47       2.3366      2.00000
     48       2.3366      2.00000
     49       2.7391      2.00000
     50       2.7391      2.00000
     51       2.7391      2.00000
     52       2.7391      2.00000
     53       3.0392      2.00000
     54       3.0392      2.00000
     55       3.0392      2.00000
     56       3.0392      2.00000
     57       3.5686      2.00000
     58       3.5686      2.00000
     59       3.5686      2.00000
     60       3.5686      2.00000
     61       3.9386      2.00000
     62       3.9386      2.00000
     63       3.9386      2.00000
     64       3.9386      2.00000
     65       4.2762      2.00000
     66       4.2762      2.00000
     67       4.2762      2.00000
     68       4.2762      2.00000
     69       4.5536      2.00000
     70       4.5536      2.00000
     71       4.5536      2.00000
     72       4.5536      2.00000
     73       4.8949      2.00000
     74       4.8949      2.00000
     75       4.8949      2.00000
     76       4.8949      2.00000
     77       5.4396      2.00000
     78       5.4396      2.00000
     79       5.4396      2.00000
     80       5.4396      2.00000
     81       7.3859      1.24061
     82       7.3859      1.24060
     83       7.3859      1.24057
     84       7.3859      1.24056
     85       7.4966      0.36677
     86       7.4967      0.36676
     87       7.4967      0.36675
     88       7.4967      0.36674
     89       7.5415      0.13076
     90       7.5415      0.13075
     91       7.5415      0.13075
     92       7.5415      0.13073
     93       7.5657      0.04474
     94       7.5657      0.04473
     95       7.5657      0.04473
     96       7.5657      0.04473
     97       7.6354     -0.06560
     98       7.6354     -0.06562
     99       7.6355     -0.06564
    100       7.6356     -0.06568
    101       7.6693     -0.07025
    102       7.6694     -0.07023
    103       7.6699     -0.07016
    104       7.6732     -0.06962

 k-point    16 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4912      2.00000
      2     -27.4912      2.00000
      3     -27.4567      2.00000
      4     -27.4567      2.00000
      5     -27.4325      2.00000
      6     -27.4325      2.00000
      7     -27.4179      2.00000
      8     -27.4179      2.00000
      9     -10.9465      2.00000
     10     -10.9465      2.00000
     11     -10.7959      2.00000
     12     -10.7959      2.00000
     13     -10.7213      2.00000
     14     -10.7213      2.00000
     15     -10.4924      2.00000
     16     -10.4924      2.00000
     17     -10.3195      2.00000
     18     -10.3195      2.00000
     19     -10.2730      2.00000
     20     -10.2730      2.00000
     21     -10.2347      2.00000
     22     -10.2347      2.00000
     23     -10.2028      2.00000
     24     -10.2028      2.00000
     25     -10.1575      2.00000
     26     -10.1575      2.00000
     27     -10.1556      2.00000
     28     -10.1556      2.00000
     29     -10.1319      2.00000
     30     -10.1319      2.00000
     31     -10.1048      2.00000
     32     -10.1048      2.00000
     33      -6.1391      2.00000
     34      -6.1391      2.00000
     35      -5.3497      2.00000
     36      -5.3497      2.00000
     37      -5.1268      2.00000
     38      -5.1268      2.00000
     39      -4.9281      2.00000
     40      -4.9280      2.00000
     41      -4.7669      2.00000
     42      -4.7669      2.00000
     43      -4.5681      2.00000
     44      -4.5681      2.00000
     45       1.8854      2.00000
     46       1.8854      2.00000
     47       2.5055      2.00000
     48       2.5055      2.00000
     49       2.8943      2.00000
     50       2.8943      2.00000
     51       3.1329      2.00000
     52       3.1329      2.00000
     53       3.1806      2.00000
     54       3.1806      2.00000
     55       3.5495      2.00000
     56       3.5495      2.00000
     57       3.6005      2.00000
     58       3.6005      2.00000
     59       3.6937      2.00000
     60       3.6937      2.00000
     61       3.8357      2.00000
     62       3.8357      2.00000
     63       4.0261      2.00000
     64       4.0261      2.00000
     65       4.3313      2.00000
     66       4.3313      2.00000
     67       4.3419      2.00000
     68       4.3419      2.00000
     69       4.5201      2.00000
     70       4.5201      2.00000
     71       4.6922      2.00000
     72       4.6922      2.00000
     73       4.9044      2.00000
     74       4.9044      2.00000
     75       5.2709      2.00000
     76       5.2709      2.00000
     77       5.3461      2.00000
     78       5.3461      2.00000
     79       5.5585      2.00000
     80       5.5585      2.00000
     81       6.8507      2.00049
     82       6.8507      2.00049
     83       7.3678      1.38520
     84       7.3678      1.38518
     85       7.4293      0.87646
     86       7.4293      0.87643
     87       7.4988      0.35304
     88       7.4988      0.35303
     89       7.5406      0.13453
     90       7.5406      0.13452
     91       7.5590      0.06558
     92       7.5590      0.06557
     93       7.5775      0.01277
     94       7.5776      0.01276
     95       7.5875     -0.00933
     96       7.5875     -0.00933
     97       7.5970     -0.02674
     98       7.5970     -0.02674
     99       7.6077     -0.04218
    100       7.6077     -0.04218
    101       7.6127     -0.04807
    102       7.6127     -0.04807
    103       7.6614     -0.07089
    104       7.6614     -0.07089

 k-point    17 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4867      2.00000
      2     -27.4867      2.00000
      3     -27.4529      2.00000
      4     -27.4529      2.00000
      5     -27.4284      2.00000
      6     -27.4284      2.00000
      7     -27.4147      2.00000
      8     -27.4147      2.00000
      9     -10.9020      2.00000
     10     -10.9020      2.00000
     11     -10.7577      2.00000
     12     -10.7577      2.00000
     13     -10.7032      2.00000
     14     -10.7032      2.00000
     15     -10.4953      2.00000
     16     -10.4953      2.00000
     17     -10.3751      2.00000
     18     -10.3751      2.00000
     19     -10.3271      2.00000
     20     -10.3271      2.00000
     21     -10.2577      2.00000
     22     -10.2577      2.00000
     23     -10.2331      2.00000
     24     -10.2331      2.00000
     25     -10.2109      2.00000
     26     -10.2109      2.00000
     27     -10.2044      2.00000
     28     -10.2044      2.00000
     29     -10.1685      2.00000
     30     -10.1685      2.00000
     31     -10.1415      2.00000
     32     -10.1415      2.00000
     33      -5.9682      2.00000
     34      -5.9682      2.00000
     35      -5.2725      2.00000
     36      -5.2725      2.00000
     37      -5.0707      2.00000
     38      -5.0707      2.00000
     39      -4.9768      2.00000
     40      -4.9768      2.00000
     41      -4.8641      2.00000
     42      -4.8641      2.00000
     43      -4.6511      2.00000
     44      -4.6510      2.00000
     45       2.0984      2.00000
     46       2.0984      2.00000
     47       2.4661      2.00000
     48       2.4661      2.00000
     49       2.9258      2.00000
     50       2.9258      2.00000
     51       3.0834      2.00000
     52       3.0834      2.00000
     53       3.2758      2.00000
     54       3.2758      2.00000
     55       3.3863      2.00000
     56       3.3863      2.00000
     57       3.5360      2.00000
     58       3.5360      2.00000
     59       3.6687      2.00000
     60       3.6687      2.00000
     61       3.9866      2.00000
     62       3.9866      2.00000
     63       4.0081      2.00000
     64       4.0081      2.00000
     65       4.0791      2.00000
     66       4.0791      2.00000
     67       4.3863      2.00000
     68       4.3863      2.00000
     69       4.5164      2.00000
     70       4.5164      2.00000
     71       4.6155      2.00000
     72       4.6155      2.00000
     73       4.9117      2.00000
     74       4.9117      2.00000
     75       5.0072      2.00000
     76       5.0072      2.00000
     77       5.4447      2.00000
     78       5.4447      2.00000
     79       5.5410      2.00000
     80       5.5410      2.00000
     81       7.0049      2.01361
     82       7.0049      2.01361
     83       7.3996      1.12690
     84       7.3996      1.12689
     85       7.4448      0.74844
     86       7.4448      0.74843
     87       7.4817      0.46698
     88       7.4817      0.46697
     89       7.5359      0.15470
     90       7.5359      0.15469
     91       7.5444      0.11892
     92       7.5444      0.11892
     93       7.5746      0.02012
     94       7.5746      0.02012
     95       7.5821      0.00206
     96       7.5821      0.00206
     97       7.5872     -0.00876
     98       7.5872     -0.00877
     99       7.6058     -0.03972
    100       7.6058     -0.03973
    101       7.6124     -0.04778
    102       7.6124     -0.04778
    103       7.6575     -0.07088
    104       7.6575     -0.07088

 k-point    18 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4758      2.00000
      2     -27.4758      2.00000
      3     -27.4438      2.00000
      4     -27.4437      2.00000
      5     -27.4180      2.00000
      6     -27.4180      2.00000
      7     -27.4074      2.00000
      8     -27.4074      2.00000
      9     -10.7855      2.00000
     10     -10.7855      2.00000
     11     -10.7341      2.00000
     12     -10.7341      2.00000
     13     -10.6705      2.00000
     14     -10.6705      2.00000
     15     -10.5938      2.00000
     16     -10.5938      2.00000
     17     -10.5131      2.00000
     18     -10.5131      2.00000
     19     -10.4825      2.00000
     20     -10.4825      2.00000
     21     -10.3662      2.00000
     22     -10.3662      2.00000
     23     -10.3291      2.00000
     24     -10.3291      2.00000
     25     -10.2564      2.00000
     26     -10.2564      2.00000
     27     -10.2222      2.00000
     28     -10.2222      2.00000
     29     -10.1985      2.00000
     30     -10.1985      2.00000
     31     -10.1275      2.00000
     32     -10.1275      2.00000
     33      -5.5967      2.00000
     34      -5.5967      2.00000
     35      -5.2590      2.00000
     36      -5.2590      2.00000
     37      -5.1123      2.00000
     38      -5.1123      2.00000
     39      -5.0134      2.00000
     40      -5.0134      2.00000
     41      -4.8757      2.00000
     42      -4.8757      2.00000
     43      -4.8253      2.00000
     44      -4.8253      2.00000
     45       2.4152      2.00000
     46       2.4152      2.00000
     47       2.6329      2.00000
     48       2.6329      2.00000
     49       2.8104      2.00000
     50       2.8104      2.00000
     51       2.8868      2.00000
     52       2.8868      2.00000
     53       3.0925      2.00000
     54       3.0925      2.00000
     55       3.3007      2.00000
     56       3.3007      2.00000
     57       3.5300      2.00000
     58       3.5300      2.00000
     59       3.7831      2.00000
     60       3.7831      2.00000
     61       3.8811      2.00000
     62       3.8811      2.00000
     63       3.9351      2.00000
     64       3.9351      2.00000
     65       4.1816      2.00000
     66       4.1816      2.00000
     67       4.3660      2.00000
     68       4.3660      2.00000
     69       4.4452      2.00000
     70       4.4452      2.00000
     71       4.6164      2.00000
     72       4.6164      2.00000
     73       4.6533      2.00000
     74       4.6533      2.00000
     75       5.0170      2.00000
     76       5.0170      2.00000
     77       5.2163      2.00000
     78       5.2163      2.00000
     79       5.4800      2.00000
     80       5.4800      2.00000
     81       7.2742      1.92149
     82       7.2742      1.92148
     83       7.4400      0.78734
     84       7.4400      0.78733
     85       7.4672      0.57239
     86       7.4672      0.57238
     87       7.4834      0.45512
     88       7.4834      0.45510
     89       7.5072      0.30222
     90       7.5072      0.30221
     91       7.5252      0.20493
     92       7.5252      0.20492
     93       7.5555      0.07760
     94       7.5555      0.07759
     95       7.5570      0.07236
     96       7.5570      0.07236
     97       7.5976     -0.02774
     98       7.5976     -0.02774
     99       7.6172     -0.05278
    100       7.6172     -0.05279
    101       7.6264     -0.06034
    102       7.6264     -0.06034
    103       7.6593     -0.07091
    104       7.6593     -0.07092

 k-point    19 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4649      2.00000
      2     -27.4648      2.00000
      3     -27.4344      2.00000
      4     -27.4344      2.00000
      5     -27.4066      2.00000
      6     -27.4066      2.00000
      7     -27.4008      2.00000
      8     -27.4008      2.00000
      9     -10.9379      2.00000
     10     -10.9379      2.00000
     11     -10.7302      2.00000
     12     -10.7302      2.00000
     13     -10.7080      2.00000
     14     -10.7080      2.00000
     15     -10.6472      2.00000
     16     -10.6472      2.00000
     17     -10.5699      2.00000
     18     -10.5699      2.00000
     19     -10.5033      2.00000
     20     -10.5033      2.00000
     21     -10.4501      2.00000
     22     -10.4500      2.00000
     23     -10.3510      2.00000
     24     -10.3510      2.00000
     25     -10.2549      2.00000
     26     -10.2549      2.00000
     27     -10.2317      2.00000
     28     -10.2317      2.00000
     29     -10.1943      2.00000
     30     -10.1943      2.00000
     31     -10.1127      2.00000
     32     -10.1127      2.00000
     33      -5.5825      2.00000
     34      -5.5825      2.00000
     35      -5.2661      2.00000
     36      -5.2661      2.00000
     37      -5.1459      2.00000
     38      -5.1459      2.00000
     39      -5.0659      2.00000
     40      -5.0659      2.00000
     41      -4.7975      2.00000
     42      -4.7975      2.00000
     43      -4.7699      2.00000
     44      -4.7699      2.00000
     45       2.3892      2.00000
     46       2.3892      2.00000
     47       2.4958      2.00000
     48       2.4958      2.00000
     49       2.6098      2.00000
     50       2.6098      2.00000
     51       2.9324      2.00000
     52       2.9324      2.00000
     53       3.0729      2.00000
     54       3.0729      2.00000
     55       3.3331      2.00000
     56       3.3332      2.00000
     57       3.6090      2.00000
     58       3.6090      2.00000
     59       3.7159      2.00000
     60       3.7159      2.00000
     61       3.8839      2.00000
     62       3.8839      2.00000
     63       4.0797      2.00000
     64       4.0797      2.00000
     65       4.1714      2.00000
     66       4.1714      2.00000
     67       4.3111      2.00000
     68       4.3111      2.00000
     69       4.4533      2.00000
     70       4.4533      2.00000
     71       4.6739      2.00000
     72       4.6739      2.00000
     73       4.7553      2.00000
     74       4.7553      2.00000
     75       4.9122      2.00000
     76       4.9123      2.00000
     77       4.9764      2.00000
     78       4.9764      2.00000
     79       5.3084      2.00000
     80       5.3084      2.00000
     81       7.4121      1.02215
     82       7.4121      1.02213
     83       7.4366      0.81582
     84       7.4366      0.81581
     85       7.4635      0.60054
     86       7.4635      0.60051
     87       7.4785      0.48960
     88       7.4785      0.48959
     89       7.5105      0.28324
     90       7.5105      0.28323
     91       7.5367      0.15100
     92       7.5367      0.15099
     93       7.5446      0.11806
     94       7.5446      0.11806
     95       7.5553      0.07809
     96       7.5553      0.07809
     97       7.6202     -0.05549
     98       7.6202     -0.05549
     99       7.6312     -0.06342
    100       7.6312     -0.06342
    101       7.6503     -0.07020
    102       7.6503     -0.07020
    103       7.6803     -0.06807
    104       7.6806     -0.06799

 k-point    20 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4604      2.00000
      2     -27.4603      2.00000
      3     -27.4304      2.00000
      4     -27.4304      2.00000
      5     -27.4005      2.00000
      6     -27.4005      2.00000
      7     -27.3994      2.00000
      8     -27.3994      2.00000
      9     -11.0274      2.00000
     10     -11.0274      2.00000
     11     -10.7941      2.00000
     12     -10.7941      2.00000
     13     -10.7789      2.00000
     14     -10.7789      2.00000
     15     -10.6201      2.00000
     16     -10.6201      2.00000
     17     -10.5834      2.00000
     18     -10.5834      2.00000
     19     -10.4566      2.00000
     20     -10.4566      2.00000
     21     -10.4085      2.00000
     22     -10.4085      2.00000
     23     -10.3385      2.00000
     24     -10.3385      2.00000
     25     -10.3142      2.00000
     26     -10.3142      2.00000
     27     -10.2219      2.00000
     28     -10.2219      2.00000
     29     -10.1881      2.00000
     30     -10.1881      2.00000
     31     -10.1068      2.00000
     32     -10.1068      2.00000
     33      -5.6833      2.00000
     34      -5.6833      2.00000
     35      -5.2900      2.00000
     36      -5.2900      2.00000
     37      -5.2509      2.00000
     38      -5.2509      2.00000
     39      -4.8436      2.00000
     40      -4.8436      2.00000
     41      -4.8150      2.00000
     42      -4.8149      2.00000
     43      -4.7379      2.00000
     44      -4.7379      2.00000
     45       2.2477      2.00000
     46       2.2477      2.00000
     47       2.4446      2.00000
     48       2.4446      2.00000
     49       2.6077      2.00000
     50       2.6077      2.00000
     51       2.7827      2.00000
     52       2.7827      2.00000
     53       3.0960      2.00000
     54       3.0960      2.00000
     55       3.5354      2.00000
     56       3.5354      2.00000
     57       3.5589      2.00000
     58       3.5589      2.00000
     59       3.7187      2.00000
     60       3.7187      2.00000
     61       3.9458      2.00000
     62       3.9458      2.00000
     63       4.0636      2.00000
     64       4.0636      2.00000
     65       4.2243      2.00000
     66       4.2243      2.00000
     67       4.3520      2.00000
     68       4.3521      2.00000
     69       4.4667      2.00000
     70       4.4667      2.00000
     71       4.5299      2.00000
     72       4.5299      2.00000
     73       4.8737      2.00000
     74       4.8737      2.00000
     75       4.8761      2.00000
     76       4.8761      2.00000
     77       4.9951      2.00000
     78       4.9951      2.00000
     79       5.1726      2.00000
     80       5.1726      2.00000
     81       7.4091      1.04752
     82       7.4091      1.04750
     83       7.4144      1.00210
     84       7.4144      1.00208
     85       7.4731      0.52806
     86       7.4731      0.52805
     87       7.4978      0.35955
     88       7.4978      0.35951
     89       7.5243      0.20951
     90       7.5243      0.20949
     91       7.5302      0.18077
     92       7.5302      0.18075
     93       7.5489      0.10136
     94       7.5489      0.10135
     95       7.5592      0.06498
     96       7.5592      0.06497
     97       7.6337     -0.06480
     98       7.6338     -0.06480
     99       7.6521     -0.07046
    100       7.6521     -0.07046
    101       7.6552     -0.07076
    102       7.6554     -0.07077
    103       7.6882     -0.06578
    104       7.6926     -0.06429

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4860      2.00000
      2     -27.4859      2.00000
      3     -27.4612      2.00000
      4     -27.4612      2.00000
      5     -27.4313      2.00000
      6     -27.4313      2.00000
      7     -27.4194      2.00000
      8     -27.4194      2.00000
      9     -10.9069      2.00000
     10     -10.9069      2.00000
     11     -10.7968      2.00000
     12     -10.7968      2.00000
     13     -10.6971      2.00000
     14     -10.6971      2.00000
     15     -10.4893      2.00000
     16     -10.4893      2.00000
     17     -10.3644      2.00000
     18     -10.3644      2.00000
     19     -10.2739      2.00000
     20     -10.2739      2.00000
     21     -10.2401      2.00000
     22     -10.2401      2.00000
     23     -10.2216      2.00000
     24     -10.2216      2.00000
     25     -10.1614      2.00000
     26     -10.1614      2.00000
     27     -10.1567      2.00000
     28     -10.1567      2.00000
     29     -10.1429      2.00000
     30     -10.1429      2.00000
     31     -10.1082      2.00000
     32     -10.1082      2.00000
     33      -5.9741      2.00000
     34      -5.9741      2.00000
     35      -5.3415      2.00000
     36      -5.3415      2.00000
     37      -5.1608      2.00000
     38      -5.1608      2.00000
     39      -5.0266      2.00000
     40      -5.0266      2.00000
     41      -4.7652      2.00000
     42      -4.7652      2.00000
     43      -4.6202      2.00000
     44      -4.6202      2.00000
     45       2.0259      2.00000
     46       2.0260      2.00000
     47       2.5711      2.00000
     48       2.5711      2.00000
     49       2.9701      2.00000
     50       2.9701      2.00000
     51       3.1296      2.00000
     52       3.1296      2.00000
     53       3.2796      2.00000
     54       3.2796      2.00000
     55       3.2913      2.00000
     56       3.2913      2.00000
     57       3.4573      2.00000
     58       3.4573      2.00000
     59       3.6205      2.00000
     60       3.6205      2.00000
     61       3.8464      2.00000
     62       3.8464      2.00000
     63       3.9180      2.00000
     64       3.9180      2.00000
     65       4.2574      2.00000
     66       4.2574      2.00000
     67       4.4878      2.00000
     68       4.4878      2.00000
     69       4.6520      2.00000
     70       4.6520      2.00000
     71       4.6893      2.00000
     72       4.6893      2.00000
     73       4.9193      2.00000
     74       4.9193      2.00000
     75       5.1617      2.00000
     76       5.1617      2.00000
     77       5.2737      2.00000
     78       5.2738      2.00000
     79       5.6880      2.00000
     80       5.6880      2.00000
     81       7.0082      2.01437
     82       7.0082      2.01437
     83       7.3719      1.35333
     84       7.3719      1.35331
     85       7.4342      0.83542
     86       7.4342      0.83537
     87       7.4914      0.40078
     88       7.4914      0.40077
     89       7.5285      0.18891
     90       7.5285      0.18890
     91       7.5539      0.08290
     92       7.5539      0.08290
     93       7.5681      0.03776
     94       7.5681      0.03775
     95       7.5899     -0.01412
     96       7.5899     -0.01412
     97       7.6022     -0.03477
     98       7.6022     -0.03478
     99       7.6086     -0.04337
    100       7.6086     -0.04337
    101       7.6225     -0.05746
    102       7.6225     -0.05746
    103       7.6639     -0.07078
    104       7.6639     -0.07078

 k-point    22 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4816      2.00000
      2     -27.4816      2.00000
      3     -27.4575      2.00000
      4     -27.4575      2.00000
      5     -27.4272      2.00000
      6     -27.4272      2.00000
      7     -27.4162      2.00000
      8     -27.4162      2.00000
      9     -10.8663      2.00000
     10     -10.8663      2.00000
     11     -10.7611      2.00000
     12     -10.7611      2.00000
     13     -10.6847      2.00000
     14     -10.6847      2.00000
     15     -10.4825      2.00000
     16     -10.4825      2.00000
     17     -10.4142      2.00000
     18     -10.4142      2.00000
     19     -10.3203      2.00000
     20     -10.3203      2.00000
     21     -10.2653      2.00000
     22     -10.2653      2.00000
     23     -10.2287      2.00000
     24     -10.2287      2.00000
     25     -10.2224      2.00000
     26     -10.2224      2.00000
     27     -10.2115      2.00000
     28     -10.2115      2.00000
     29     -10.1805      2.00000
     30     -10.1805      2.00000
     31     -10.1565      2.00000
     32     -10.1565      2.00000
     33      -5.8301      2.00000
     34      -5.8301      2.00000
     35      -5.2713      2.00000
     36      -5.2713      2.00000
     37      -5.1269      2.00000
     38      -5.1269      2.00000
     39      -5.0227      2.00000
     40      -5.0227      2.00000
     41      -4.8451      2.00000
     42      -4.8451      2.00000
     43      -4.7072      2.00000
     44      -4.7072      2.00000
     45       2.1626      2.00000
     46       2.1626      2.00000
     47       2.5219      2.00000
     48       2.5219      2.00000
     49       2.9595      2.00000
     50       2.9595      2.00000
     51       3.0526      2.00000
     52       3.0526      2.00000
     53       3.1382      2.00000
     54       3.1382      2.00000
     55       3.3820      2.00000
     56       3.3820      2.00000
     57       3.5141      2.00000
     58       3.5141      2.00000
     59       3.5906      2.00000
     60       3.5906      2.00000
     61       3.8222      2.00000
     62       3.8222      2.00000
     63       4.0069      2.00000
     64       4.0069      2.00000
     65       4.1556      2.00000
     66       4.1556      2.00000
     67       4.4697      2.00000
     68       4.4697      2.00000
     69       4.5688      2.00000
     70       4.5688      2.00000
     71       4.7556      2.00000
     72       4.7556      2.00000
     73       4.8483      2.00000
     74       4.8483      2.00000
     75       5.0327      2.00000
     76       5.0327      2.00000
     77       5.3452      2.00000
     78       5.3452      2.00000
     79       5.6178      2.00000
     80       5.6178      2.00000
     81       7.1206      2.05788
     82       7.1206      2.05789
     83       7.3981      1.13975
     84       7.3981      1.13974
     85       7.4576      0.64562
     86       7.4576      0.64560
     87       7.4755      0.51078
     88       7.4755      0.51077
     89       7.5243      0.20929
     90       7.5243      0.20928
     91       7.5452      0.11565
     92       7.5452      0.11564
     93       7.5644      0.04862
     94       7.5644      0.04862
     95       7.5830      0.00015
     96       7.5830      0.00015
     97       7.5948     -0.02306
     98       7.5948     -0.02306
     99       7.6128     -0.04822
    100       7.6128     -0.04822
    101       7.6258     -0.05994
    102       7.6258     -0.05994
    103       7.6550     -0.07075
    104       7.6550     -0.07075

 k-point    23 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4710      2.00000
      2     -27.4709      2.00000
      3     -27.4483      2.00000
      4     -27.4482      2.00000
      5     -27.4171      2.00000
      6     -27.4171      2.00000
      7     -27.4085      2.00000
      8     -27.4085      2.00000
      9     -10.7669      2.00000
     10     -10.7669      2.00000
     11     -10.7289      2.00000
     12     -10.7289      2.00000
     13     -10.6770      2.00000
     14     -10.6770      2.00000
     15     -10.6028      2.00000
     16     -10.6028      2.00000
     17     -10.5053      2.00000
     18     -10.5053      2.00000
     19     -10.4436      2.00000
     20     -10.4436      2.00000
     21     -10.3827      2.00000
     22     -10.3827      2.00000
     23     -10.3318      2.00000
     24     -10.3318      2.00000
     25     -10.2665      2.00000
     26     -10.2665      2.00000
     27     -10.2298      2.00000
     28     -10.2298      2.00000
     29     -10.2015      2.00000
     30     -10.2015      2.00000
     31     -10.1513      2.00000
     32     -10.1512      2.00000
     33      -5.5381      2.00000
     34      -5.5381      2.00000
     35      -5.2679      2.00000
     36      -5.2679      2.00000
     37      -5.0931      2.00000
     38      -5.0931      2.00000
     39      -5.0128      2.00000
     40      -5.0128      2.00000
     41      -4.9022      2.00000
     42      -4.9022      2.00000
     43      -4.8531      2.00000
     44      -4.8531      2.00000
     45       2.3784      2.00000
     46       2.3784      2.00000
     47       2.4987      2.00000
     48       2.4987      2.00000
     49       2.6763      2.00000
     50       2.6763      2.00000
     51       3.0007      2.00000
     52       3.0007      2.00000
     53       3.1519      2.00000
     54       3.1519      2.00000
     55       3.3258      2.00000
     56       3.3258      2.00000
     57       3.5257      2.00000
     58       3.5257      2.00000
     59       3.6505      2.00000
     60       3.6505      2.00000
     61       3.8438      2.00000
     62       3.8438      2.00000
     63       3.9195      2.00000
     64       3.9195      2.00000
     65       4.1665      2.00000
     66       4.1665      2.00000
     67       4.4399      2.00000
     68       4.4399      2.00000
     69       4.5098      2.00000
     70       4.5098      2.00000
     71       4.6835      2.00000
     72       4.6835      2.00000
     73       4.7528      2.00000
     74       4.7528      2.00000
     75       5.0314      2.00000
     76       5.0314      2.00000
     77       5.2821      2.00000
     78       5.2821      2.00000
     79       5.4772      2.00000
     80       5.4772      2.00000
     81       7.3004      1.81368
     82       7.3004      1.81368
     83       7.4186      0.96687
     84       7.4186      0.96686
     85       7.4635      0.59995
     86       7.4635      0.59994
     87       7.5014      0.33704
     88       7.5014      0.33703
     89       7.5150      0.25810
     90       7.5150      0.25810
     91       7.5308      0.17797
     92       7.5308      0.17796
     93       7.5513      0.09237
     94       7.5513      0.09236
     95       7.5733      0.02343
     96       7.5733      0.02343
     97       7.5951     -0.02342
     98       7.5951     -0.02342
     99       7.6194     -0.05477
    100       7.6194     -0.05478
    101       7.6386     -0.06701
    102       7.6388     -0.06706
    103       7.6477     -0.06972
    104       7.6499     -0.07014

 k-point    24 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4603      2.00000
      2     -27.4603      2.00000
      3     -27.4387      2.00000
      4     -27.4387      2.00000
      5     -27.4061      2.00000
      6     -27.4061      2.00000
      7     -27.4014      2.00000
      8     -27.4014      2.00000
      9     -10.9126      2.00000
     10     -10.9126      2.00000
     11     -10.7758      2.00000
     12     -10.7758      2.00000
     13     -10.7344      2.00000
     14     -10.7344      2.00000
     15     -10.6201      2.00000
     16     -10.6201      2.00000
     17     -10.5479      2.00000
     18     -10.5479      2.00000
     19     -10.4984      2.00000
     20     -10.4984      2.00000
     21     -10.4404      2.00000
     22     -10.4404      2.00000
     23     -10.3253      2.00000
     24     -10.3253      2.00000
     25     -10.2700      2.00000
     26     -10.2700      2.00000
     27     -10.2414      2.00000
     28     -10.2414      2.00000
     29     -10.1883      2.00000
     30     -10.1883      2.00000
     31     -10.1397      2.00000
     32     -10.1397      2.00000
     33      -5.5290      2.00000
     34      -5.5290      2.00000
     35      -5.3261      2.00000
     36      -5.3261      2.00000
     37      -5.1675      2.00000
     38      -5.1675      2.00000
     39      -5.0160      2.00000
     40      -5.0160      2.00000
     41      -4.8367      2.00000
     42      -4.8367      2.00000
     43      -4.7365      2.00000
     44      -4.7365      2.00000
     45       2.2839      2.00000
     46       2.2839      2.00000
     47       2.4706      2.00000
     48       2.4706      2.00000
     49       2.7424      2.00000
     50       2.7424      2.00000
     51       2.8638      2.00000
     52       2.8638      2.00000
     53       3.0201      2.00000
     54       3.0201      2.00000
     55       3.2811      2.00000
     56       3.2811      2.00000
     57       3.4629      2.00000
     58       3.4629      2.00000
     59       3.6717      2.00000
     60       3.6717      2.00000
     61       3.9145      2.00000
     62       3.9145      2.00000
     63       3.9860      2.00000
     64       3.9860      2.00000
     65       4.2301      2.00000
     66       4.2301      2.00000
     67       4.3254      2.00000
     68       4.3254      2.00000
     69       4.5183      2.00000
     70       4.5183      2.00000
     71       4.6900      2.00000
     72       4.6900      2.00000
     73       4.7921      2.00000
     74       4.7921      2.00000
     75       4.9834      2.00000
     76       4.9834      2.00000
     77       5.1120      2.00000
     78       5.1120      2.00000
     79       5.4086      2.00000
     80       5.4086      2.00000
     81       7.3606      1.43946
     82       7.3606      1.43945
     83       7.4322      0.85284
     84       7.4322      0.85283
     85       7.4749      0.51549
     86       7.4749      0.51547
     87       7.4948      0.37873
     88       7.4948      0.37872
     89       7.5236      0.21286
     90       7.5236      0.21285
     91       7.5413      0.13159
     92       7.5413      0.13159
     93       7.5514      0.09201
     94       7.5514      0.09200
     95       7.5713      0.02882
     96       7.5713      0.02882
     97       7.6171     -0.05270
     98       7.6171     -0.05270
     99       7.6278     -0.06131
    100       7.6278     -0.06131
    101       7.6472     -0.06962
    102       7.6472     -0.06962
    103       7.6551     -0.07075
    104       7.6551     -0.07076

 k-point    25 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4560      2.00000
      2     -27.4559      2.00000
      3     -27.4347      2.00000
      4     -27.4347      2.00000
      5     -27.4003      2.00000
      6     -27.4003      2.00000
      7     -27.3997      2.00000
      8     -27.3997      2.00000
      9     -10.9969      2.00000
     10     -10.9969      2.00000
     11     -10.8449      2.00000
     12     -10.8449      2.00000
     13     -10.7826      2.00000
     14     -10.7826      2.00000
     15     -10.6517      2.00000
     16     -10.6517      2.00000
     17     -10.5252      2.00000
     18     -10.5251      2.00000
     19     -10.4621      2.00000
     20     -10.4621      2.00000
     21     -10.4117      2.00000
     22     -10.4117      2.00000
     23     -10.3105      2.00000
     24     -10.3105      2.00000
     25     -10.2894      2.00000
     26     -10.2894      2.00000
     27     -10.2487      2.00000
     28     -10.2487      2.00000
     29     -10.1840      2.00000
     30     -10.1840      2.00000
     31     -10.1330      2.00000
     32     -10.1330      2.00000
     33      -5.6050      2.00000
     34      -5.6050      2.00000
     35      -5.3646      2.00000
     36      -5.3646      2.00000
     37      -5.2572      2.00000
     38      -5.2572      2.00000
     39      -4.9118      2.00000
     40      -4.9118      2.00000
     41      -4.7520      2.00000
     42      -4.7520      2.00000
     43      -4.7180      2.00000
     44      -4.7180      2.00000
     45       2.2863      2.00000
     46       2.2863      2.00000
     47       2.4063      2.00000
     48       2.4063      2.00000
     49       2.6385      2.00000
     50       2.6385      2.00000
     51       2.8054      2.00000
     52       2.8054      2.00000
     53       3.0813      2.00000
     54       3.0813      2.00000
     55       3.2445      2.00000
     56       3.2445      2.00000
     57       3.3899      2.00000
     58       3.3899      2.00000
     59       3.7377      2.00000
     60       3.7377      2.00000
     61       3.9941      2.00000
     62       3.9941      2.00000
     63       4.0085      2.00000
     64       4.0085      2.00000
     65       4.2386      2.00000
     66       4.2386      2.00000
     67       4.3100      2.00000
     68       4.3100      2.00000
     69       4.5144      2.00000
     70       4.5144      2.00000
     71       4.6132      2.00000
     72       4.6132      2.00000
     73       4.8395      2.00000
     74       4.8395      2.00000
     75       4.9074      2.00000
     76       4.9075      2.00000
     77       5.2037      2.00000
     78       5.2037      2.00000
     79       5.3171      2.00000
     80       5.3171      2.00000
     81       7.3717      1.35502
     82       7.3717      1.35499
     83       7.4057      1.07570
     84       7.4057      1.07566
     85       7.4992      0.35059
     86       7.4992      0.35058
     87       7.5002      0.34428
     88       7.5002      0.34425
     89       7.5249      0.20612
     90       7.5249      0.20611
     91       7.5390      0.14108
     92       7.5390      0.14107
     93       7.5534      0.08480
     94       7.5534      0.08479
     95       7.5752      0.01855
     96       7.5752      0.01854
     97       7.6298     -0.06261
     98       7.6298     -0.06261
     99       7.6467     -0.06951
    100       7.6467     -0.06951
    101       7.6532     -0.07058
    102       7.6533     -0.07059
    103       7.6694     -0.07023
    104       7.6702     -0.07012

 k-point    26 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4750      2.00000
      2     -27.4750      2.00000
      3     -27.4721      2.00000
      4     -27.4721      2.00000
      5     -27.4294      2.00000
      6     -27.4294      2.00000
      7     -27.4219      2.00000
      8     -27.4219      2.00000
      9     -10.8738      2.00000
     10     -10.8738      2.00000
     11     -10.7873      2.00000
     12     -10.7873      2.00000
     13     -10.6098      2.00000
     14     -10.6098      2.00000
     15     -10.5603      2.00000
     16     -10.5603      2.00000
     17     -10.4326      2.00000
     18     -10.4326      2.00000
     19     -10.2567      2.00000
     20     -10.2567      2.00000
     21     -10.2398      2.00000
     22     -10.2398      2.00000
     23     -10.1955      2.00000
     24     -10.1955      2.00000
     25     -10.1925      2.00000
     26     -10.1925      2.00000
     27     -10.1798      2.00000
     28     -10.1798      2.00000
     29     -10.1404      2.00000
     30     -10.1404      2.00000
     31     -10.1143      2.00000
     32     -10.1143      2.00000
     33      -5.6541      2.00000
     34      -5.6541      2.00000
     35      -5.5241      2.00000
     36      -5.5241      2.00000
     37      -5.2001      2.00000
     38      -5.2001      2.00000
     39      -5.0707      2.00000
     40      -5.0707      2.00000
     41      -4.7919      2.00000
     42      -4.7919      2.00000
     43      -4.6577      2.00000
     44      -4.6577      2.00000
     45       2.3223      2.00000
     46       2.3223      2.00000
     47       2.5041      2.00000
     48       2.5041      2.00000
     49       2.8023      2.00000
     50       2.8023      2.00000
     51       3.2103      2.00000
     52       3.2103      2.00000
     53       3.3219      2.00000
     54       3.3219      2.00000
     55       3.3367      2.00000
     56       3.3367      2.00000
     57       3.4083      2.00000
     58       3.4083      2.00000
     59       3.5679      2.00000
     60       3.5679      2.00000
     61       3.7670      2.00000
     62       3.7670      2.00000
     63       3.8620      2.00000
     64       3.8620      2.00000
     65       4.1826      2.00000
     66       4.1826      2.00000
     67       4.2608      2.00000
     68       4.2608      2.00000
     69       4.6392      2.00000
     70       4.6392      2.00000
     71       4.7988      2.00000
     72       4.7988      2.00000
     73       5.0355      2.00000
     74       5.0355      2.00000
     75       5.2597      2.00000
     76       5.2597      2.00000
     77       5.3865      2.00000
     78       5.3865      2.00000
     79       5.5362      2.00000
     80       5.5362      2.00000
     81       7.1895      2.06750
     82       7.1895      2.06750
     83       7.3631      1.42115
     84       7.3631      1.42115
     85       7.4728      0.53072
     86       7.4728      0.53071
     87       7.4740      0.52168
     88       7.4740      0.52168
     89       7.5029      0.32790
     90       7.5029      0.32790
     91       7.5249      0.20613
     92       7.5249      0.20612
     93       7.5850     -0.00408
     94       7.5850     -0.00408
     95       7.5862     -0.00659
     96       7.5862     -0.00659
     97       7.6053     -0.03912
     98       7.6053     -0.03912
     99       7.6066     -0.04085
    100       7.6066     -0.04085
    101       7.6299     -0.06263
    102       7.6299     -0.06263
    103       7.6785     -0.06851
    104       7.6785     -0.06851

 k-point    27 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4710      2.00000
      2     -27.4710      2.00000
      3     -27.4682      2.00000
      4     -27.4682      2.00000
      5     -27.4254      2.00000
      6     -27.4254      2.00000
      7     -27.4186      2.00000
      8     -27.4186      2.00000
      9     -10.8353      2.00000
     10     -10.8353      2.00000
     11     -10.7584      2.00000
     12     -10.7584      2.00000
     13     -10.6017      2.00000
     14     -10.6017      2.00000
     15     -10.5738      2.00000
     16     -10.5738      2.00000
     17     -10.4219      2.00000
     18     -10.4219      2.00000
     19     -10.2995      2.00000
     20     -10.2995      2.00000
     21     -10.2717      2.00000
     22     -10.2717      2.00000
     23     -10.2554      2.00000
     24     -10.2554      2.00000
     25     -10.2262      2.00000
     26     -10.2262      2.00000
     27     -10.1990      2.00000
     28     -10.1990      2.00000
     29     -10.1896      2.00000
     30     -10.1896      2.00000
     31     -10.1796      2.00000
     32     -10.1796      2.00000
     33      -5.5743      2.00000
     34      -5.5743      2.00000
     35      -5.4328      2.00000
     36      -5.4328      2.00000
     37      -5.1404      2.00000
     38      -5.1404      2.00000
     39      -5.0463      2.00000
     40      -5.0463      2.00000
     41      -4.8713      2.00000
     42      -4.8713      2.00000
     43      -4.7384      2.00000
     44      -4.7384      2.00000
     45       2.3126      2.00000
     46       2.3126      2.00000
     47       2.5036      2.00000
     48       2.5036      2.00000
     49       2.7842      2.00000
     50       2.7842      2.00000
     51       3.0471      2.00000
     52       3.0471      2.00000
     53       3.2586      2.00000
     54       3.2586      2.00000
     55       3.3960      2.00000
     56       3.3960      2.00000
     57       3.4163      2.00000
     58       3.4163      2.00000
     59       3.5694      2.00000
     60       3.5694      2.00000
     61       3.8633      2.00000
     62       3.8633      2.00000
     63       3.8671      2.00000
     64       3.8671      2.00000
     65       4.0085      2.00000
     66       4.0085      2.00000
     67       4.4822      2.00000
     68       4.4822      2.00000
     69       4.7946      2.00000
     70       4.7946      2.00000
     71       4.8517      2.00000
     72       4.8517      2.00000
     73       4.8626      2.00000
     74       4.8626      2.00000
     75       5.0163      2.00000
     76       5.0163      2.00000
     77       5.3209      2.00000
     78       5.3209      2.00000
     79       5.5999      2.00000
     80       5.5999      2.00000
     81       7.2442      2.00451
     82       7.2442      2.00450
     83       7.4025      1.10314
     84       7.4025      1.10314
     85       7.4670      0.57351
     86       7.4670      0.57350
     87       7.4780      0.49285
     88       7.4780      0.49285
     89       7.5024      0.33097
     90       7.5024      0.33097
     91       7.5281      0.19062
     92       7.5281      0.19062
     93       7.5694      0.03417
     94       7.5694      0.03417
     95       7.5894     -0.01315
     96       7.5894     -0.01315
     97       7.6066     -0.04085
     98       7.6066     -0.04085
     99       7.6082     -0.04286
    100       7.6082     -0.04286
    101       7.6298     -0.06258
    102       7.6298     -0.06258
    103       7.6539     -0.07065
    104       7.6539     -0.07065

 k-point    28 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4605      2.00000
      2     -27.4605      2.00000
      3     -27.4584      2.00000
      4     -27.4584      2.00000
      5     -27.4155      2.00000
      6     -27.4155      2.00000
      7     -27.4103      2.00000
      8     -27.4103      2.00000
      9     -10.7437      2.00000
     10     -10.7437      2.00000
     11     -10.7267      2.00000
     12     -10.7267      2.00000
     13     -10.6633      2.00000
     14     -10.6633      2.00000
     15     -10.6473      2.00000
     16     -10.6473      2.00000
     17     -10.4367      2.00000
     18     -10.4367      2.00000
     19     -10.4269      2.00000
     20     -10.4269      2.00000
     21     -10.3785      2.00000
     22     -10.3785      2.00000
     23     -10.3750      2.00000
     24     -10.3750      2.00000
     25     -10.2866      2.00000
     26     -10.2865      2.00000
     27     -10.2444      2.00000
     28     -10.2444      2.00000
     29     -10.1984      2.00000
     30     -10.1984      2.00000
     31     -10.1688      2.00000
     32     -10.1688      2.00000
     33      -5.4565      2.00000
     34      -5.4565      2.00000
     35      -5.2991      2.00000
     36      -5.2991      2.00000
     37      -5.0730      2.00000
     38      -5.0730      2.00000
     39      -5.0081      2.00000
     40      -5.0081      2.00000
     41      -4.9275      2.00000
     42      -4.9275      2.00000
     43      -4.8878      2.00000
     44      -4.8878      2.00000
     45       2.2925      2.00000
     46       2.2925      2.00000
     47       2.4458      2.00000
     48       2.4458      2.00000
     49       2.6562      2.00000
     50       2.6562      2.00000
     51       2.9933      2.00000
     52       2.9933      2.00000
     53       3.1495      2.00000
     54       3.1495      2.00000
     55       3.3569      2.00000
     56       3.3569      2.00000
     57       3.4562      2.00000
     58       3.4562      2.00000
     59       3.6316      2.00000
     60       3.6316      2.00000
     61       3.8244      2.00000
     62       3.8244      2.00000
     63       3.8858      2.00000
     64       3.8858      2.00000
     65       4.1731      2.00000
     66       4.1731      2.00000
     67       4.5055      2.00000
     68       4.5055      2.00000
     69       4.5878      2.00000
     70       4.5878      2.00000
     71       4.8274      2.00000
     72       4.8275      2.00000
     73       4.8848      2.00000
     74       4.8848      2.00000
     75       4.9487      2.00000
     76       4.9487      2.00000
     77       5.1543      2.00000
     78       5.1543      2.00000
     79       5.6180      2.00000
     80       5.6180      2.00000
     81       7.3067      1.78245
     82       7.3067      1.78244
     83       7.4499      0.70733
     84       7.4499      0.70732
     85       7.4531      0.68170
     86       7.4531      0.68170
     87       7.4813      0.46977
     88       7.4813      0.46977
     89       7.5323      0.17074
     90       7.5323      0.17074
     91       7.5340      0.16329
     92       7.5340      0.16329
     93       7.5570      0.07230
     94       7.5570      0.07230
     95       7.5927     -0.01929
     96       7.5927     -0.01929
     97       7.6002     -0.03179
     98       7.6002     -0.03179
     99       7.6023     -0.03486
    100       7.6023     -0.03486
    101       7.6337     -0.06478
    102       7.6337     -0.06479
    103       7.6367     -0.06622
    104       7.6367     -0.06622

 k-point    29 :       0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4501      2.00000
      2     -27.4501      2.00000
      3     -27.4489      2.00000
      4     -27.4489      2.00000
      5     -27.4054      2.00000
      6     -27.4054      2.00000
      7     -27.4024      2.00000
      8     -27.4024      2.00000
      9     -10.8639      2.00000
     10     -10.8639      2.00000
     11     -10.8424      2.00000
     12     -10.8424      2.00000
     13     -10.7009      2.00000
     14     -10.7009      2.00000
     15     -10.6850      2.00000
     16     -10.6850      2.00000
     17     -10.5139      2.00000
     18     -10.5139      2.00000
     19     -10.4786      2.00000
     20     -10.4786      2.00000
     21     -10.3690      2.00000
     22     -10.3690      2.00000
     23     -10.3608      2.00000
     24     -10.3608      2.00000
     25     -10.2784      2.00000
     26     -10.2784      2.00000
     27     -10.2605      2.00000
     28     -10.2605      2.00000
     29     -10.1803      2.00000
     30     -10.1803      2.00000
     31     -10.1643      2.00000
     32     -10.1643      2.00000
     33      -5.4512      2.00000
     34      -5.4512      2.00000
     35      -5.3955      2.00000
     36      -5.3955      2.00000
     37      -5.1175      2.00000
     38      -5.1175      2.00000
     39      -5.0974      2.00000
     40      -5.0974      2.00000
     41      -4.7784      2.00000
     42      -4.7784      2.00000
     43      -4.7556      2.00000
     44      -4.7556      2.00000
     45       2.3395      2.00000
     46       2.3395      2.00000
     47       2.3432      2.00000
     48       2.3432      2.00000
     49       2.5773      2.00000
     50       2.5773      2.00000
     51       2.9350      2.00000
     52       2.9350      2.00000
     53       3.1227      2.00000
     54       3.1228      2.00000
     55       3.2502      2.00000
     56       3.2503      2.00000
     57       3.3394      2.00000
     58       3.3394      2.00000
     59       3.6220      2.00000
     60       3.6220      2.00000
     61       3.9083      2.00000
     62       3.9083      2.00000
     63       3.9181      2.00000
     64       3.9181      2.00000
     65       4.2965      2.00000
     66       4.2965      2.00000
     67       4.4117      2.00000
     68       4.4117      2.00000
     69       4.4478      2.00000
     70       4.4478      2.00000
     71       4.6524      2.00000
     72       4.6524      2.00000
     73       4.9299      2.00000
     74       4.9299      2.00000
     75       4.9362      2.00000
     76       4.9362      2.00000
     77       5.2145      2.00000
     78       5.2145      2.00000
     79       5.5846      2.00000
     80       5.5846      2.00000
     81       7.3280      1.66267
     82       7.3280      1.66266
     83       7.4330      0.84545
     84       7.4330      0.84545
     85       7.4880      0.42370
     86       7.4880      0.42369
     87       7.4922      0.39529
     88       7.4922      0.39528
     89       7.5362      0.15332
     90       7.5362      0.15332
     91       7.5424      0.12708
     92       7.5424      0.12708
     93       7.5654      0.04556
     94       7.5654      0.04555
     95       7.5728      0.02478
     96       7.5728      0.02477
     97       7.6142     -0.04978
     98       7.6143     -0.04980
     99       7.6176     -0.05318
    100       7.6177     -0.05321
    101       7.6492     -0.07002
    102       7.6516     -0.07039
    103       7.6576     -0.07088
    104       7.6598     -0.07092

 k-point    30 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4453      2.00000
      2     -27.4453      2.00000
      3     -27.4453      2.00000
      4     -27.4453      2.00000
      5     -27.4001      2.00000
      6     -27.4001      2.00000
      7     -27.4001      2.00000
      8     -27.4001      2.00000
      9     -10.9275      2.00000
     10     -10.9275      2.00000
     11     -10.9275      2.00000
     12     -10.9275      2.00000
     13     -10.7368      2.00000
     14     -10.7368      2.00000
     15     -10.7368      2.00000
     16     -10.7368      2.00000
     17     -10.4689      2.00000
     18     -10.4688      2.00000
     19     -10.4688      2.00000
     20     -10.4688      2.00000
     21     -10.3476      2.00000
     22     -10.3476      2.00000
     23     -10.3476      2.00000
     24     -10.3476      2.00000
     25     -10.2723      2.00000
     26     -10.2723      2.00000
     27     -10.2723      2.00000
     28     -10.2723      2.00000
     29     -10.1685      2.00000
     30     -10.1685      2.00000
     31     -10.1685      2.00000
     32     -10.1685      2.00000
     33      -5.4790      2.00000
     34      -5.4790      2.00000
     35      -5.4790      2.00000
     36      -5.4790      2.00000
     37      -5.1318      2.00000
     38      -5.1318      2.00000
     39      -5.1318      2.00000
     40      -5.1318      2.00000
     41      -4.6874      2.00000
     42      -4.6874      2.00000
     43      -4.6874      2.00000
     44      -4.6874      2.00000
     45       2.3140      2.00000
     46       2.3140      2.00000
     47       2.3140      2.00000
     48       2.3140      2.00000
     49       2.8403      2.00000
     50       2.8403      2.00000
     51       2.8403      2.00000
     52       2.8403      2.00000
     53       2.9648      2.00000
     54       2.9648      2.00000
     55       2.9648      2.00000
     56       2.9648      2.00000
     57       3.5512      2.00000
     58       3.5512      2.00000
     59       3.5512      2.00000
     60       3.5512      2.00000
     61       3.9767      2.00000
     62       3.9767      2.00000
     63       3.9767      2.00000
     64       3.9767      2.00000
     65       4.1927      2.00000
     66       4.1927      2.00000
     67       4.1927      2.00000
     68       4.1927      2.00000
     69       4.6220      2.00000
     70       4.6220      2.00000
     71       4.6220      2.00000
     72       4.6220      2.00000
     73       4.8856      2.00000
     74       4.8856      2.00000
     75       4.8856      2.00000
     76       4.8856      2.00000
     77       5.4458      2.00000
     78       5.4458      2.00000
     79       5.4458      2.00000
     80       5.4458      2.00000
     81       7.3799      1.28924
     82       7.3799      1.28923
     83       7.3799      1.28920
     84       7.3799      1.28918
     85       7.5009      0.34019
     86       7.5009      0.34017
     87       7.5009      0.34017
     88       7.5009      0.34016
     89       7.5368      0.15071
     90       7.5368      0.15070
     91       7.5368      0.15070
     92       7.5368      0.15068
     93       7.5678      0.03858
     94       7.5678      0.03857
     95       7.5678      0.03857
     96       7.5678      0.03857
     97       7.6351     -0.06548
     98       7.6352     -0.06550
     99       7.6352     -0.06550
    100       7.6353     -0.06555
    101       7.6690     -0.07028
    102       7.6691     -0.07028
    103       7.6691     -0.07027
    104       7.6705     -0.07007


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


 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
 23.269 -17.215   0.021   0.003   0.000  -0.012  -0.002  -0.000
-17.215   8.630  -0.010  -0.001  -0.000   0.008   0.001   0.000
  0.021  -0.010  12.068   0.000   0.000  -5.956  -0.001  -0.000
  0.003  -0.001   0.000  12.072  -0.000  -0.001  -5.964   0.000
  0.000  -0.000   0.000  -0.000  12.078  -0.000   0.000  -5.964
 -0.012   0.008  -5.956  -0.001  -0.000  14.237   0.001  -0.000
 -0.002   0.001  -0.001  -5.964   0.000   0.001  14.247   0.000
 -0.000   0.000  -0.000   0.000  -5.964  -0.000   0.000  14.246
  0.000  -0.000   0.000   0.000   0.007   0.000   0.000  -0.004
  0.000   0.000   0.000   0.008   0.000  -0.000  -0.004   0.000
  0.000   0.000  -0.003   0.003  -0.000   0.002  -0.001  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.004  -0.001  -0.006  -0.000   0.000   0.003   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.014   0.000  -0.000   0.007
 -0.000   0.000  -0.001  -0.015  -0.000   0.001   0.008  -0.000
 -0.002  -0.001   0.006  -0.006   0.000  -0.003   0.003   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.007   0.002   0.011   0.000   0.000  -0.006  -0.000  -0.000
 -0.002   0.001  -0.001   0.003  -0.000   0.001  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.006  -0.000   0.000  -0.002
 -0.000   0.000   0.002   0.000  -0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004  -0.000   0.001  -0.005   0.000
  0.000  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.001
  0.002  -0.001   0.000  -0.002   0.000  -0.000   0.002  -0.000
 -0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.001
 -0.002   0.001  -0.001   0.003  -0.000   0.001  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.006  -0.000   0.000  -0.002
 -0.000   0.000   0.002   0.000  -0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004  -0.000   0.001  -0.005   0.000
  0.000  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.001
  0.002  -0.001   0.000  -0.002   0.000  -0.000   0.002  -0.000
 -0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.961  -0.109   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.002  -0.001   0.000   0.001   0.000   0.000   0.001
 -0.109   0.635  -0.002  -0.002   0.000   0.001   0.001   0.000   0.000   0.035   0.001   0.000   0.027   0.000   0.006   0.001
  0.001  -0.002   2.027   0.002   0.000  -0.019  -0.002   0.000  -0.000  -0.011   0.008   0.000  -0.021  -0.000  -0.001   0.001
  0.000  -0.002   0.002   2.029  -0.000  -0.002  -0.020   0.000   0.000   0.006  -0.008  -0.000   0.014  -0.000  -0.001  -0.001
  0.000   0.000   0.000  -0.000   2.026   0.000   0.000  -0.018  -0.032   0.000   0.000   0.022   0.000  -0.005   0.000   0.000
 -0.000   0.001  -0.019  -0.002   0.000   0.008   0.001  -0.000   0.000   0.005  -0.004  -0.000   0.008  -0.000   0.001  -0.001
  0.000   0.001  -0.002  -0.020   0.000   0.001   0.008  -0.000  -0.000  -0.004   0.002   0.000  -0.005  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.018  -0.000  -0.000   0.008   0.012   0.000  -0.000  -0.008   0.000   0.002  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.032   0.000  -0.000   0.012   0.427   0.000   0.000   0.177   0.000   0.066   0.000   0.000
 -0.002   0.035  -0.011   0.006   0.000   0.005  -0.004   0.000   0.000   0.389  -0.085  -0.000   0.082   0.000   0.060  -0.016
 -0.001   0.001   0.008  -0.008  -0.000  -0.004   0.002  -0.000   0.000  -0.085   0.435   0.000  -0.002   0.000  -0.016   0.065
  0.000   0.000   0.000  -0.000   0.022   0.000   0.000  -0.008   0.177   0.000   0.000   0.425   0.000   0.031   0.000   0.000
  0.001   0.027  -0.021   0.014   0.000   0.008  -0.005   0.000   0.000   0.082  -0.002   0.000   0.377   0.000   0.016   0.001
  0.000   0.000  -0.000  -0.000  -0.005  -0.000  -0.000   0.002   0.066   0.000   0.000   0.031   0.000   0.011   0.000   0.000
  0.000   0.006  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.060  -0.016   0.000   0.016  -0.000   0.010  -0.003
  0.001   0.001   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.016   0.065   0.000   0.001   0.000  -0.003   0.010
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002   0.031   0.000   0.000   0.067  -0.000   0.006  -0.000  -0.000
  0.001   0.004  -0.002   0.002   0.000   0.001  -0.001   0.000   0.000   0.016   0.001  -0.000   0.056   0.000   0.003   0.000
  0.021  -0.220   0.005   0.092  -0.000  -0.016  -0.053  -0.000  -0.000  -0.013   0.348   0.000   0.237   0.000  -0.001   0.055
  0.000  -0.000  -0.000   0.000   0.162  -0.000   0.000  -0.089  -0.125   0.000  -0.000   0.083  -0.000  -0.018  -0.000   0.000
  0.003   0.104   0.007  -0.055   0.000  -0.000   0.033   0.000  -0.000   0.166   0.236   0.000   0.273   0.000   0.026   0.036
  0.009  -0.082  -0.083   0.007   0.000   0.043   0.001   0.000   0.000   0.169  -0.390   0.000  -0.150   0.000   0.024  -0.062
  0.000   0.000   0.000   0.000   0.038   0.000   0.000  -0.012   0.235   0.000  -0.000   0.238   0.000   0.040   0.000   0.000
 -0.012   0.172   0.068   0.002  -0.000  -0.044  -0.011   0.000   0.000   0.118  -0.013   0.000   0.153  -0.000   0.019  -0.001
  0.000  -0.000  -0.000   0.000  -0.040   0.000   0.000   0.012   0.224   0.000   0.000   0.211   0.000   0.035   0.000   0.000
 -0.023   0.245  -0.013  -0.113  -0.000   0.019   0.060   0.000  -0.000   0.048  -0.380   0.000  -0.308  -0.000   0.004  -0.061
  0.000  -0.000   0.000   0.000  -0.199   0.000   0.000   0.101   0.181   0.000   0.000  -0.116   0.000   0.024   0.000  -0.000
 -0.002  -0.115  -0.004   0.069  -0.000  -0.001  -0.038   0.000   0.000  -0.207  -0.288   0.000  -0.292   0.000  -0.031  -0.042
 -0.009   0.075   0.102  -0.011   0.000  -0.049  -0.000  -0.000   0.000  -0.208   0.428   0.000   0.172   0.000  -0.029   0.069
  0.000   0.000   0.000   0.000  -0.041   0.000   0.000   0.013  -0.263   0.000  -0.000  -0.281   0.000  -0.045   0.000   0.000
  0.014  -0.195  -0.088  -0.008   0.000   0.051   0.013  -0.000   0.000  -0.144   0.009   0.000  -0.168  -0.000  -0.022   0.001
  0.000   0.000   0.000   0.000   0.044   0.000   0.000  -0.013  -0.268   0.000  -0.000  -0.239  -0.000  -0.041   0.000   0.000


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


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0654: real time      0.0654
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.6562: real time      0.6576
    STRESS:  cpu time      1.0781: real time      1.0795
    FORCOR:  cpu time      0.0070: real time      0.0070
    FORHAR:  cpu time      0.0021: real time      0.0021
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   625.38806   625.38806   625.38806
  Ewald   -3475.32576 -3712.76326 -3620.59320     0.00000    -0.00002    -0.00000
  Hartree   546.10220   444.05985   488.18967    -0.00000     0.00000    -0.00000
  E(xc)    -690.16144  -690.96630  -690.83493     0.00000     0.00000     0.00000
  Local    -661.05894  -322.70949  -458.43110     0.00000     0.00001     0.00000
  n-local  1396.08709  1397.95978  1397.37425    -0.48745     0.00005    -0.00034
  augment  -370.82492  -368.78612  -367.95328    -0.00000    -0.00000     0.00000
  Kinetic  2629.80951  2628.09537  2626.89025     1.15008    -0.00023     0.00080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01580     0.27790     0.02972    -0.00000     0.00000     0.00000
  in kB       0.05527     0.97210     0.10397    -0.00000     0.00000     0.00000
  external pressure =        0.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      458.02
      direct lattice vectors                 reciprocal lattice vectors
     4.014257214  0.000000000  0.000000000     0.249112089  0.000000000  0.000000000
     0.000000000  7.420828606  0.000000000     0.000000000  0.134755841  0.000000000
     0.000000000  0.000000000 15.375554942     0.000000000  0.000000000  0.065038303

  length of vectors
     4.014257214  7.420828606 15.375554942     0.249112089  0.134755841  0.065038303


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.152E-13 -.310E+02 -.810E+01   0.398E-13 0.299E+02 0.800E+01   0.153E-16 0.103E+01 0.949E-01   -.731E-13 0.275E-02 -.938E-02
   0.609E-13 0.310E+02 0.810E+01   -.332E-13 -.299E+02 -.800E+01   0.105E-16 -.103E+01 -.949E-01   0.604E-13 -.275E-02 0.938E-02
   -.177E-13 -.310E+02 0.810E+01   0.125E-13 0.299E+02 -.800E+01   -.111E-16 0.103E+01 -.949E-01   0.617E-13 0.275E-02 0.938E-02
   0.511E-13 0.310E+02 -.810E+01   0.284E-13 -.299E+02 0.800E+01   0.148E-16 -.103E+01 0.949E-01   -.735E-13 -.275E-02 -.938E-02
   0.600E-14 -.270E+00 -.137E+01   -.266E-13 -.120E+00 0.122E+01   -.354E-17 0.329E+00 0.101E+00   0.276E-13 -.115E-02 0.987E-02
   0.593E-13 0.270E+00 0.137E+01   -.109E-13 0.120E+00 -.122E+01   0.271E-17 -.329E+00 -.101E+00   -.590E-13 0.115E-02 -.987E-02
   0.297E-13 -.270E+00 0.137E+01   0.298E-14 -.120E+00 -.122E+01   -.201E-17 0.329E+00 -.101E+00   -.842E-13 -.115E-02 -.987E-02
   0.720E-13 0.270E+00 -.137E+01   0.342E-13 0.120E+00 0.122E+01   0.125E-17 -.329E+00 0.101E+00   0.811E-13 0.115E-02 0.987E-02
   -.427E-14 0.495E+01 -.130E+02   -.215E-13 -.445E+01 0.133E+02   0.326E-17 -.515E+00 -.274E+00   -.413E-14 0.148E-02 -.994E-02
   -.328E-13 -.495E+01 0.130E+02   0.157E-14 0.445E+01 -.133E+02   -.298E-17 0.515E+00 0.274E+00   0.536E-14 -.148E-02 0.994E-02
   -.267E-13 0.495E+01 0.130E+02   0.270E-13 -.445E+01 -.133E+02   0.232E-17 -.515E+00 0.274E+00   0.204E-14 0.148E-02 0.994E-02
   -.164E-13 -.495E+01 -.130E+02   0.370E-13 0.445E+01 0.133E+02   -.105E-17 0.515E+00 -.274E+00   0.641E-14 -.148E-02 -.994E-02
   -.164E-13 0.153E+02 0.842E+00   -.722E-14 -.158E+02 -.384E+00   0.330E-18 0.421E+00 -.521E+00   -.140E-13 0.435E-03 0.181E-01
   -.493E-13 -.153E+02 -.842E+00   -.267E-13 0.158E+02 0.384E+00   -.365E-18 -.421E+00 0.521E+00   0.198E-13 -.435E-03 -.181E-01
   -.147E-13 0.153E+02 -.842E+00   0.278E-13 -.158E+02 0.384E+00   0.206E-17 0.421E+00 0.521E+00   -.626E-14 0.435E-03 -.181E-01
   -.202E-14 -.153E+02 0.842E+00   -.226E-13 0.158E+02 -.384E+00   -.134E-17 -.421E+00 -.521E+00   0.150E-13 -.435E-03 0.181E-01
   0.297E-14 -.211E+02 -.981E+01   -.127E-13 0.202E+02 0.910E+01   -.323E-18 0.999E+00 0.734E+00   -.320E-13 -.483E-02 -.187E-01
   0.801E-14 0.211E+02 0.981E+01   0.182E-13 -.202E+02 -.910E+01   0.267E-18 -.999E+00 -.734E+00   0.356E-13 0.483E-02 0.187E-01
   -.233E-13 -.211E+02 0.981E+01   -.858E-14 0.202E+02 -.910E+01   -.242E-17 0.999E+00 -.734E+00   0.178E-13 -.483E-02 0.187E-01
   -.172E-13 0.211E+02 -.981E+01   0.700E-14 -.202E+02 0.910E+01   0.281E-17 -.999E+00 0.734E+00   -.225E-13 0.483E-02 -.187E-01
 -----------------------------------------------------------------------------------------------
   0.842E-13 0.265E-02 -.186E-02   0.666E-13 -.924E-13 -.426E-13   0.305E-16 0.111E-15 -.222E-15   -.358E-13 0.533E-08 0.443E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.00356      1.92267      0.65790        -0.000000     -0.071484     -0.010421
      3.01069      5.49816     14.71765        -0.000000      0.071484      0.010421
      1.00356      5.63308      7.02988         0.000000     -0.071484      0.010421
      3.01069      1.78774      8.34568         0.000000      0.071484     -0.010421
      1.00356      1.01711     12.19576        -0.000000     -0.062236     -0.035122
      3.01069      6.40372      3.17980        -0.000000      0.062236      0.035122
      1.00356      4.72752     10.86757        -0.000000     -0.062236      0.035122
      3.01069      2.69330      4.50798        -0.000000      0.062236     -0.035122
      1.00356      1.09434      3.38583         0.000000     -0.015933      0.025825
      3.01069      6.32649     11.98972         0.000000      0.015933     -0.025825
      1.00356      4.80475      4.30195        -0.000000     -0.015933     -0.025825
      3.01069      2.61608     11.07361        -0.000000      0.015933      0.025825
      1.00356      2.74833      6.63445         0.000000     -0.026079     -0.045809
      3.01069      4.67250      8.74111         0.000000      0.026079      0.045809
      1.00356      6.45874      1.05333         0.000000     -0.026079      0.045809
      3.01069      0.96208     14.32223         0.000000      0.026079     -0.045809
      3.01069      3.62796      1.65212         0.000000      0.047994      0.006299
      1.00356      3.79287     13.72343         0.000000     -0.047994     -0.006299
      3.01069      7.33838      6.03565        -0.000000      0.047994     -0.006299
      1.00356      0.08245      9.33990         0.000000     -0.047994      0.006299
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.002655     -0.001863


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -136.81244354 eV

  energy  without entropy=     -136.66293656  energy(sigma->0) =     -136.76260788
 
 d Force =-0.5993969E-03[-0.613E-03,-0.586E-03]  d Energy = 0.6889267E-02-0.749E-02
 d Force = 0.1148291E+00[ 0.114E+00, 0.115E+00]  d Ewald  =-0.2839802E+02 0.285E+02


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


    POTLOK:  cpu time      0.0113: real time      0.0113


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


 stress matrix after NEB project (eV)
      0.01580      0.00000      0.00000
     -0.00000      0.27790      0.00000
      0.00000      0.00000      0.02972
  FORCES: max atom, RMS     0.072239    0.057215
  FORCE total and by dimension    0.255874    0.071484
  Stress total and by dimension    0.279930    0.277899


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


    WAVPRE:  cpu time      0.0023: real time      0.0120
    FEWALD:  cpu time      0.0003: real time      0.0003
    GENKIN:  cpu time      0.0089: real time      0.0089
    ORTHCH:  cpu time      0.2112: real time      0.2112
     LOOP+:  cpu time     61.6108: real time     62.4521


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


    POTLOK:  cpu time      0.0072: real time      0.0076
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      2.5332: real time      2.5377
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0665: real time      0.0666
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6133: real time      2.6182

 eigenvalue-minimisations  :  8144
 total energy-change (2. order) :-0.8107060E-03  (-0.4288028E-01)
 number of electron     167.9999993 magnetization 
 augmentation part      -19.4517656 magnetization 

 Broyden mixing:
  rms(total) = 0.30048E-01    rms(broyden)= 0.30036E-01
  rms(prec ) = 0.34029E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.57433732
  Ewald energy   TEWEN  =    -10809.55753078
  -Hartree energ DENC   =     -1478.64498680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.25506133
  PAW double counting   =     13355.58340291   -13131.56222906
  entropy T*S    EENTRO =        -0.14148002
  eigenvalues    EBANDS =      -721.62800209
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81326402 eV

  energy without entropy =     -136.67178400  energy(sigma->0) =     -136.76610401


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




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


    POTLOK:  cpu time      0.0085: real time      0.0183
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.1675: real time      3.1723
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0673: real time      0.0673
    MIXING:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.2497: real time      3.2643

 eigenvalue-minimisations  : 10800
 total energy-change (2. order) :-0.5072514E-01  (-0.2551109E-01)
 number of electron     167.9999989 magnetization 
 augmentation part      -19.3399369 magnetization 

 Broyden mixing:
  rms(total) = 0.49086E+00    rms(broyden)= 0.49081E+00
  rms(prec ) = 0.64876E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0360
  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.57433732
  Ewald energy   TEWEN  =    -10809.55753078
  -Hartree energ DENC   =     -1478.08564613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.24056068
  PAW double counting   =     13358.85122951   -13134.78597676
  entropy T*S    EENTRO =        -0.17657514
  eigenvalues    EBANDS =      -722.23255103
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.86398915 eV

  energy without entropy =     -136.68741402  energy(sigma->0) =     -136.80513078


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




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


    POTLOK:  cpu time      0.0074: real time      0.0155
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.3693: real time      3.3742
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0712: real time      0.0712
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4544: real time      3.4674

 eigenvalue-minimisations  : 11584
 total energy-change (2. order) : 0.4783504E-01  (-0.2524404E-01)
 number of electron     167.9999994 magnetization 
 augmentation part      -19.4272284 magnetization 

 Broyden mixing:
  rms(total) = 0.36943E-01    rms(broyden)= 0.36460E-01
  rms(prec ) = 0.47768E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3639
  0.6958  0.0320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.57433732
  Ewald energy   TEWEN  =    -10809.55753078
  -Hartree energ DENC   =     -1478.13535744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.24176273
  PAW double counting   =     13358.97619220   -13134.91754580
  entropy T*S    EENTRO =        -0.14061669
  eigenvalues    EBANDS =      -722.16555882
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81615411 eV

  energy without entropy =     -136.67553742  energy(sigma->0) =     -136.76928188


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




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


    POTLOK:  cpu time      0.0072: real time      0.0174
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.1753: real time      3.1877
       DOS:  cpu time      0.0023: real time      0.0035
    CHARGE:  cpu time      0.0756: real time      0.0758
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2645: real time      3.2885

 eigenvalue-minimisations  : 10176
 total energy-change (2. order) : 0.6697323E-03  (-0.2105503E-02)
 number of electron     167.9999993 magnetization 
 augmentation part      -19.4541748 magnetization 

 Broyden mixing:
  rms(total) = 0.20703E-01    rms(broyden)= 0.20687E-01
  rms(prec ) = 0.24735E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3712
  0.0319  0.5408  0.5408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.57433732
  Ewald energy   TEWEN  =    -10809.55753078
  -Hartree energ DENC   =     -1478.26558317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.23982090
  PAW double counting   =     13359.57680861   -13135.55953863
  entropy T*S    EENTRO =        -0.14483978
  eigenvalues    EBANDS =      -721.98712203
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81548438 eV

  energy without entropy =     -136.67064460  energy(sigma->0) =     -136.76720445


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




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


    POTLOK:  cpu time      0.0168: real time      0.0176
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.3279: real time      3.3370
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0663: real time      0.0663
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.4176: real time      3.4275

 eigenvalue-minimisations  : 11288
 total energy-change (2. order) : 0.3457757E-03  (-0.2485643E-03)
 number of electron     167.9999993 magnetization 
 augmentation part      -19.4380433 magnetization 

 Broyden mixing:
  rms(total) = 0.82577E-02    rms(broyden)= 0.82492E-02
  rms(prec ) = 0.91585E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4944
  0.7805  0.7805  0.0319  0.3849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.57433732
  Ewald energy   TEWEN  =    -10809.55753078
  -Hartree energ DENC   =     -1478.06642145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.23726877
  PAW double counting   =     13359.02284835   -13134.97934639
  entropy T*S    EENTRO =        -0.14720764
  eigenvalues    EBANDS =      -722.20724996
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81513860 eV

  energy without entropy =     -136.66793096  energy(sigma->0) =     -136.76606939


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0170: real time      0.0173
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.8156: real time      2.8312
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0670: real time      0.0670
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9059: real time      2.9218

 eigenvalue-minimisations  :  8944
 total energy-change (2. order) : 0.6201388E-04  (-0.2811860E-04)
 number of electron     167.9999993 magnetization 
 augmentation part      -19.4385871 magnetization 

 Broyden mixing:
  rms(total) = 0.66758E-02    rms(broyden)= 0.66718E-02
  rms(prec ) = 0.73349E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6724
  1.1604  1.1604  0.0319  0.6438  0.3656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.57433732
  Ewald energy   TEWEN  =    -10809.55753078
  -Hartree energ DENC   =     -1478.05080827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.23671718
  PAW double counting   =     13357.32520310   -13133.28784440
  entropy T*S    EENTRO =        -0.14766388
  eigenvalues    EBANDS =      -722.21565003
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81507659 eV

  energy without entropy =     -136.66741271  energy(sigma->0) =     -136.76585529


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0165
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.1064: real time      2.1098
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0663: real time      0.0663
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.1864: real time      2.1990

 eigenvalue-minimisations  :  6000
 total energy-change (2. order) : 0.3632854E-04  ( 0.1043006E-04)
 number of electron     167.9999993 magnetization 
 augmentation part      -19.4397066 magnetization 

 Broyden mixing:
  rms(total) = 0.51398E-02    rms(broyden)= 0.51380E-02
  rms(prec ) = 0.61358E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  1.6638  1.3423  0.0319  0.6602  0.6602  0.3752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.57433732
  Ewald energy   TEWEN  =    -10809.55753078
  -Hartree energ DENC   =     -1478.03567145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.23582195
  PAW double counting   =     13356.34108421   -13132.31115509
  entropy T*S    EENTRO =        -0.14781735
  eigenvalues    EBANDS =      -722.22227226
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81504026 eV

  energy without entropy =     -136.66722291  energy(sigma->0) =     -136.76576781


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0210
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.0904: real time      2.0959
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0663: real time      0.0663
    MIXING:  cpu time      0.0005: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1836: real time      2.1894

 eigenvalue-minimisations  :  6008
 total energy-change (2. order) : 0.2102934E-04  ( 0.9266884E-05)
 number of electron     167.9999993 magnetization 
 augmentation part      -19.4362570 magnetization 

 Broyden mixing:
  rms(total) = 0.35595E-02    rms(broyden)= 0.35586E-02
  rms(prec ) = 0.46030E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8189
  1.6123  1.6123  0.0319  0.8020  0.8020  0.3765  0.4952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.57433732
  Ewald energy   TEWEN  =    -10809.55753078
  -Hartree energ DENC   =     -1477.97402367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.23474892
  PAW double counting   =     13355.36496529   -13131.33482208
  entropy T*S    EENTRO =        -0.14827914
  eigenvalues    EBANDS =      -722.28257826
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81501923 eV

  energy without entropy =     -136.66674009  energy(sigma->0) =     -136.76559285


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0072: real time      0.0165
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.9504: real time      1.9558
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0665: real time      0.0665
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.0304: real time      2.0451

 eigenvalue-minimisations  :  5280
 total energy-change (2. order) : 0.1542770E-04  ( 0.1064855E-04)
 number of electron     167.9999993 magnetization 
 augmentation part      -19.4370741 magnetization 

 Broyden mixing:
  rms(total) = 0.76727E-03    rms(broyden)= 0.76568E-03
  rms(prec ) = 0.86412E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8198
  1.7214  1.7214  0.0319  0.8345  0.8345  0.3761  0.5323  0.5066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.57433732
  Ewald energy   TEWEN  =    -10809.55753078
  -Hartree energ DENC   =     -1477.97738067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.23477152
  PAW double counting   =     13355.22069820   -13131.19290281
  entropy T*S    EENTRO =        -0.14807111
  eigenvalues    EBANDS =      -722.27708864
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81500380 eV

  energy without entropy =     -136.66693269  energy(sigma->0) =     -136.76564677


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0074: real time      0.0178
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.9246: real time      1.9286
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0661: real time      0.0661
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.0047: real time      2.0191

 eigenvalue-minimisations  :  5208
 total energy-change (2. order) : 0.1020676E-04  ( 0.9517851E-05)
 number of electron     167.9999993 magnetization 
 augmentation part      -19.4375811 magnetization 

 Broyden mixing:
  rms(total) = 0.53554E-03    rms(broyden)= 0.53452E-03
  rms(prec ) = 0.56528E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8221
  1.7935  1.4745  0.0319  0.8040  0.8040  0.8102  0.8102  0.3748  0.4958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.57433732
  Ewald energy   TEWEN  =    -10809.55753078
  -Hartree energ DENC   =     -1477.98420573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.23483368
  PAW double counting   =     13355.23634863   -13131.20964937
  entropy T*S    EENTRO =        -0.14792228
  eigenvalues    EBANDS =      -722.26936824
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81499360 eV

  energy without entropy =     -136.66707132  energy(sigma->0) =     -136.76568617


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0075: real time      0.0160
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.8291: real time      1.8327
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8423: real time      1.8544

 eigenvalue-minimisations  :  4912
 total energy-change (2. order) : 0.7844983E-05  ( 0.7921325E-05)
 number of electron     167.9999993 magnetization 
 augmentation part      -19.4375811 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.57433732
  Ewald energy   TEWEN  =    -10809.55753078
  -Hartree energ DENC   =     -1477.98327123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.23473835
  PAW double counting   =     13355.16209652   -13131.13559582
  entropy T*S    EENTRO =        -0.14795688
  eigenvalues    EBANDS =      -722.26996641
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81498575 eV

  energy without entropy =     -136.66702888  energy(sigma->0) =     -136.76566679


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




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -76.9896       2 -76.9896       3 -76.9896       4 -76.9896       5 -76.9593
       6 -76.9593       7 -76.9593       8 -76.9593       9 -84.4480      10 -84.4480
      11 -84.4479      12 -84.4480      13 -84.3704      14 -84.3703      15 -84.3704
      16 -84.3703      17 -84.1701      18 -84.1701      19 -84.1701      20 -84.1701
 
 
 
 E-fermi :   7.4152     XC(G=0): -10.3181     alpha+bet :-14.1630

 Fermi energy:         7.4151537669

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4909      2.00000
      2     -27.4850      2.00000
      3     -27.4556      2.00000
      4     -27.4528      2.00000
      5     -27.4322      2.00000
      6     -27.4301      2.00000
      7     -27.4179      2.00000
      8     -27.4163      2.00000
      9     -10.9532      2.00000
     10     -10.9514      2.00000
     11     -10.8570      2.00000
     12     -10.7498      2.00000
     13     -10.7004      2.00000
     14     -10.6001      2.00000
     15     -10.5432      2.00000
     16     -10.4766      2.00000
     17     -10.4675      2.00000
     18     -10.3342      2.00000
     19     -10.2451      2.00000
     20     -10.2441      2.00000
     21     -10.2396      2.00000
     22     -10.2249      2.00000
     23     -10.2110      2.00000
     24     -10.1791      2.00000
     25     -10.1634      2.00000
     26     -10.1462      2.00000
     27     -10.1390      2.00000
     28     -10.1347      2.00000
     29     -10.1282      2.00000
     30     -10.1164      2.00000
     31     -10.1120      2.00000
     32     -10.0997      2.00000
     33      -6.3167      2.00000
     34      -5.8111      2.00000
     35      -5.6241      2.00000
     36      -5.2605      2.00000
     37      -5.1611      2.00000
     38      -5.0598      2.00000
     39      -4.9230      2.00000
     40      -4.9145      2.00000
     41      -4.7938      2.00000
     42      -4.6948      2.00000
     43      -4.6459      2.00000
     44      -4.5249      2.00000
     45       1.8597      2.00000
     46       1.9879      2.00000
     47       2.2964      2.00000
     48       2.5535      2.00000
     49       2.7569      2.00000
     50       3.0269      2.00000
     51       3.1694      2.00000
     52       3.1972      2.00000
     53       3.2206      2.00000
     54       3.2372      2.00000
     55       3.4201      2.00000
     56       3.4367      2.00000
     57       3.5711      2.00000
     58       3.6991      2.00000
     59       3.7402      2.00000
     60       3.8174      2.00000
     61       3.8708      2.00000
     62       3.8922      2.00000
     63       3.9084      2.00000
     64       4.1427      2.00000
     65       4.2154      2.00000
     66       4.3443      2.00000
     67       4.4267      2.00000
     68       4.4415      2.00000
     69       4.4652      2.00000
     70       4.5396      2.00000
     71       4.5533      2.00000
     72       4.8213      2.00000
     73       4.8799      2.00000
     74       4.9050      2.00000
     75       4.9869      2.00000
     76       5.2024      2.00000
     77       5.2674      2.00000
     78       5.3006      2.00000
     79       5.7632      2.00000
     80       5.7741      2.00000
     81       6.6241      2.00000
     82       7.0991      2.04797
     83       7.2682      1.94296
     84       7.3768      1.31809
     85       7.4275      0.89596
     86       7.4529      0.68657
     87       7.5079      0.30101
     88       7.5103      0.28715
     89       7.5157      0.25669
     90       7.5357      0.15746
     91       7.5573      0.07290
     92       7.5629      0.05465
     93       7.5758      0.01823
     94       7.5821      0.00320
     95       7.5875     -0.00843
     96       7.5968     -0.02557
     97       7.6022     -0.03413
     98       7.6036     -0.03606
     99       7.6091     -0.04338
    100       7.6121     -0.04692
    101       7.6133     -0.04832
    102       7.6169     -0.05203
    103       7.6384     -0.06673
    104       7.6686     -0.07039

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4862      2.00000
      2     -27.4808      2.00000
      3     -27.4513      2.00000
      4     -27.4491      2.00000
      5     -27.4279      2.00000
      6     -27.4260      2.00000
      7     -27.4149      2.00000
      8     -27.4131      2.00000
      9     -10.9083      2.00000
     10     -10.9070      2.00000
     11     -10.8131      2.00000
     12     -10.7223      2.00000
     13     -10.6734      2.00000
     14     -10.5998      2.00000
     15     -10.5524      2.00000
     16     -10.4811      2.00000
     17     -10.4690      2.00000
     18     -10.3502      2.00000
     19     -10.3280      2.00000
     20     -10.3178      2.00000
     21     -10.2892      2.00000
     22     -10.2406      2.00000
     23     -10.2399      2.00000
     24     -10.2229      2.00000
     25     -10.2170      2.00000
     26     -10.2093      2.00000
     27     -10.1903      2.00000
     28     -10.1821      2.00000
     29     -10.1676      2.00000
     30     -10.1557      2.00000
     31     -10.1456      2.00000
     32     -10.1166      2.00000
     33      -6.1237      2.00000
     34      -5.6566      2.00000
     35      -5.5447      2.00000
     36      -5.1796      2.00000
     37      -5.0950      2.00000
     38      -5.0022      2.00000
     39      -4.9994      2.00000
     40      -4.9794      2.00000
     41      -4.8927      2.00000
     42      -4.7823      2.00000
     43      -4.7064      2.00000
     44      -4.6170      2.00000
     45       2.0700      2.00000
     46       2.1840      2.00000
     47       2.3639      2.00000
     48       2.6327      2.00000
     49       2.6492      2.00000
     50       2.9342      2.00000
     51       3.0842      2.00000
     52       3.1856      2.00000
     53       3.2101      2.00000
     54       3.3046      2.00000
     55       3.3524      2.00000
     56       3.3879      2.00000
     57       3.4244      2.00000
     58       3.7010      2.00000
     59       3.8330      2.00000
     60       3.8552      2.00000
     61       3.9139      2.00000
     62       3.9334      2.00000
     63       3.9978      2.00000
     64       4.0418      2.00000
     65       4.1162      2.00000
     66       4.1403      2.00000
     67       4.1870      2.00000
     68       4.3258      2.00000
     69       4.4247      2.00000
     70       4.5259      2.00000
     71       4.6984      2.00000
     72       4.8280      2.00000
     73       4.8441      2.00000
     74       4.8585      2.00000
     75       4.9794      2.00000
     76       5.1163      2.00000
     77       5.2141      2.00000
     78       5.2906      2.00000
     79       5.6634      2.00000
     80       5.7064      2.00000
     81       6.8417      2.00039
     82       7.2109      2.05438
     83       7.2946      1.84229
     84       7.4162      0.99144
     85       7.4467      0.73635
     86       7.4636      0.60276
     87       7.4910      0.40655
     88       7.4955      0.37699
     89       7.5222      0.22230
     90       7.5378      0.14842
     91       7.5456      0.11584
     92       7.5463      0.11307
     93       7.5476      0.10815
     94       7.5754      0.01915
     95       7.5821      0.00308
     96       7.5828      0.00152
     97       7.5916     -0.01635
     98       7.6068     -0.04040
     99       7.6075     -0.04132
    100       7.6101     -0.04459
    101       7.6125     -0.04744
    102       7.6241     -0.05836
    103       7.6361     -0.06570
    104       7.6746     -0.06946

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4745      2.00000
      2     -27.4706      2.00000
      3     -27.4417      2.00000
      4     -27.4399      2.00000
      5     -27.4172      2.00000
      6     -27.4162      2.00000
      7     -27.4074      2.00000
      8     -27.4057      2.00000
      9     -10.7953      2.00000
     10     -10.7856      2.00000
     11     -10.7365      2.00000
     12     -10.6996      2.00000
     13     -10.6934      2.00000
     14     -10.6567      2.00000
     15     -10.6487      2.00000
     16     -10.5190      2.00000
     17     -10.5083      2.00000
     18     -10.5052      2.00000
     19     -10.4858      2.00000
     20     -10.4571      2.00000
     21     -10.3682      2.00000
     22     -10.3680      2.00000
     23     -10.3628      2.00000
     24     -10.3035      2.00000
     25     -10.2978      2.00000
     26     -10.2843      2.00000
     27     -10.2149      2.00000
     28     -10.2110      2.00000
     29     -10.2107      2.00000
     30     -10.1513      2.00000
     31     -10.1396      2.00000
     32     -10.1043      2.00000
     33      -5.6749      2.00000
     34      -5.4646      2.00000
     35      -5.3284      2.00000
     36      -5.2524      2.00000
     37      -5.1225      2.00000
     38      -5.0864      2.00000
     39      -5.0422      2.00000
     40      -4.9922      2.00000
     41      -4.8737      2.00000
     42      -4.8482      2.00000
     43      -4.8429      2.00000
     44      -4.8094      2.00000
     45       2.4101      2.00000
     46       2.5006      2.00000
     47       2.5876      2.00000
     48       2.6628      2.00000
     49       2.7067      2.00000
     50       2.8307      2.00000
     51       2.8553      2.00000
     52       2.9057      2.00000
     53       3.0184      2.00000
     54       3.1434      2.00000
     55       3.2844      2.00000
     56       3.4195      2.00000
     57       3.4656      2.00000
     58       3.5250      2.00000
     59       3.7830      2.00000
     60       3.7997      2.00000
     61       3.8960      2.00000
     62       3.8980      2.00000
     63       4.0306      2.00000
     64       4.0588      2.00000
     65       4.0924      2.00000
     66       4.1384      2.00000
     67       4.1975      2.00000
     68       4.2190      2.00000
     69       4.4751      2.00000
     70       4.4973      2.00000
     71       4.5310      2.00000
     72       4.7447      2.00000
     73       4.8975      2.00000
     74       4.8990      2.00000
     75       4.9068      2.00000
     76       5.0050      2.00000
     77       5.0411      2.00000
     78       5.2891      2.00000
     79       5.3140      2.00000
     80       5.5159      2.00000
     81       7.2220      2.04236
     82       7.3531      1.49842
     83       7.3864      1.24087
     84       7.4599      0.63128
     85       7.4684      0.56641
     86       7.4766      0.50593
     87       7.4768      0.50508
     88       7.4877      0.42870
     89       7.5071      0.30564
     90       7.5161      0.25481
     91       7.5251      0.20763
     92       7.5369      0.15226
     93       7.5404      0.13725
     94       7.5434      0.12483
     95       7.5572      0.07307
     96       7.5711      0.03068
     97       7.5789      0.01069
     98       7.6094     -0.04375
     99       7.6107     -0.04530
    100       7.6241     -0.05830
    101       7.6325     -0.06388
    102       7.6411     -0.06775
    103       7.6532     -0.07054
    104       7.6664     -0.07062

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4625      2.00000
      2     -27.4606      2.00000
      3     -27.4317      2.00000
      4     -27.4307      2.00000
      5     -27.4054      2.00000
      6     -27.4053      2.00000
      7     -27.4005      2.00000
      8     -27.3991      2.00000
      9     -10.9480      2.00000
     10     -10.9275      2.00000
     11     -10.7604      2.00000
     12     -10.7351      2.00000
     13     -10.6655      2.00000
     14     -10.6653      2.00000
     15     -10.6626      2.00000
     16     -10.6289      2.00000
     17     -10.6002      2.00000
     18     -10.5747      2.00000
     19     -10.5397      2.00000
     20     -10.4974      2.00000
     21     -10.4293      2.00000
     22     -10.4087      2.00000
     23     -10.3596      2.00000
     24     -10.3410      2.00000
     25     -10.2588      2.00000
     26     -10.2588      2.00000
     27     -10.2534      2.00000
     28     -10.2428      2.00000
     29     -10.1967      2.00000
     30     -10.1648      2.00000
     31     -10.1163      2.00000
     32     -10.0961      2.00000
     33      -5.6092      2.00000
     34      -5.5418      2.00000
     35      -5.3149      2.00000
     36      -5.2093      2.00000
     37      -5.1748      2.00000
     38      -5.1546      2.00000
     39      -5.1221      2.00000
     40      -4.9498      2.00000
     41      -4.8276      2.00000
     42      -4.7988      2.00000
     43      -4.7864      2.00000
     44      -4.7401      2.00000
     45       2.3492      2.00000
     46       2.3796      2.00000
     47       2.4437      2.00000
     48       2.5249      2.00000
     49       2.6009      2.00000
     50       2.7820      2.00000
     51       2.8033      2.00000
     52       3.0359      2.00000
     53       3.0818      2.00000
     54       3.1045      2.00000
     55       3.2586      2.00000
     56       3.3415      2.00000
     57       3.4528      2.00000
     58       3.6769      2.00000
     59       3.6838      2.00000
     60       3.7828      2.00000
     61       3.8520      2.00000
     62       4.0240      2.00000
     63       4.0489      2.00000
     64       4.1547      2.00000
     65       4.1644      2.00000
     66       4.1688      2.00000
     67       4.2277      2.00000
     68       4.2642      2.00000
     69       4.3647      2.00000
     70       4.5384      2.00000
     71       4.6580      2.00000
     72       4.6917      2.00000
     73       4.7189      2.00000
     74       4.8323      2.00000
     75       4.8713      2.00000
     76       4.9684      2.00000
     77       4.9919      2.00000
     78       5.0964      2.00000
     79       5.1852      2.00000
     80       5.3019      2.00000
     81       7.3965      1.15732
     82       7.4209      0.95131
     83       7.4336      0.84454
     84       7.4373      0.81410
     85       7.4453      0.74835
     86       7.4827      0.46323
     87       7.4852      0.44561
     88       7.4898      0.41455
     89       7.5081      0.29958
     90       7.5182      0.24326
     91       7.5218      0.22424
     92       7.5295      0.18633
     93       7.5301      0.18338
     94       7.5344      0.16316
     95       7.5907     -0.01475
     96       7.5973     -0.02641
     97       7.5975     -0.02682
     98       7.5985     -0.02842
     99       7.6251     -0.05908
    100       7.6433     -0.06849
    101       7.6525     -0.07045
    102       7.6528     -0.07048
    103       7.6756     -0.06925
    104       7.6809     -0.06804

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4569      2.00000
      2     -27.4569      2.00000
      3     -27.4272      2.00000
      4     -27.4272      2.00000
      5     -27.3992      2.00000
      6     -27.3992      2.00000
      7     -27.3983      2.00000
      8     -27.3982      2.00000
      9     -11.0280      2.00000
     10     -11.0280      2.00000
     11     -10.8176      2.00000
     12     -10.8176      2.00000
     13     -10.7355      2.00000
     14     -10.7355      2.00000
     15     -10.6309      2.00000
     16     -10.6309      2.00000
     17     -10.5830      2.00000
     18     -10.5829      2.00000
     19     -10.4380      2.00000
     20     -10.4380      2.00000
     21     -10.4372      2.00000
     22     -10.4372      2.00000
     23     -10.3203      2.00000
     24     -10.3203      2.00000
     25     -10.3115      2.00000
     26     -10.3115      2.00000
     27     -10.2099      2.00000
     28     -10.2099      2.00000
     29     -10.2021      2.00000
     30     -10.2021      2.00000
     31     -10.0994      2.00000
     32     -10.0994      2.00000
     33      -5.6830      2.00000
     34      -5.6830      2.00000
     35      -5.3183      2.00000
     36      -5.3183      2.00000
     37      -5.2067      2.00000
     38      -5.2067      2.00000
     39      -4.8867      2.00000
     40      -4.8867      2.00000
     41      -4.7891      2.00000
     42      -4.7891      2.00000
     43      -4.7239      2.00000
     44      -4.7239      2.00000
     45       2.2398      2.00000
     46       2.2398      2.00000
     47       2.4684      2.00000
     48       2.4684      2.00000
     49       2.5255      2.00000
     50       2.5255      2.00000
     51       2.8518      2.00000
     52       2.8518      2.00000
     53       3.1195      2.00000
     54       3.1195      2.00000
     55       3.4514      2.00000
     56       3.4514      2.00000
     57       3.6618      2.00000
     58       3.6618      2.00000
     59       3.7734      2.00000
     60       3.7734      2.00000
     61       3.9770      2.00000
     62       3.9770      2.00000
     63       4.0044      2.00000
     64       4.0044      2.00000
     65       4.1701      2.00000
     66       4.1701      2.00000
     67       4.3626      2.00000
     68       4.3626      2.00000
     69       4.3760      2.00000
     70       4.3760      2.00000
     71       4.5529      2.00000
     72       4.5529      2.00000
     73       4.8457      2.00000
     74       4.8457      2.00000
     75       4.9009      2.00000
     76       4.9009      2.00000
     77       5.0531      2.00000
     78       5.0531      2.00000
     79       5.1893      2.00000
     80       5.1893      2.00000
     81       7.4057      1.07958
     82       7.4057      1.07957
     83       7.4086      1.05582
     84       7.4086      1.05579
     85       7.4773      0.50086
     86       7.4773      0.50086
     87       7.5130      0.27148
     88       7.5131      0.27145
     89       7.5152      0.25981
     90       7.5152      0.25979
     91       7.5268      0.19929
     92       7.5268      0.19927
     93       7.5365      0.15381
     94       7.5365      0.15379
     95       7.5831      0.00106
     96       7.5831      0.00105
     97       7.6270     -0.06049
     98       7.6271     -0.06052
     99       7.6521     -0.07039
    100       7.6521     -0.07039
    101       7.6538     -0.07059
    102       7.6538     -0.07060
    103       7.6842     -0.06714
    104       7.6947     -0.06371

 k-point     6 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4857      2.00000
      2     -27.4800      2.00000
      3     -27.4602      2.00000
      4     -27.4570      2.00000
      5     -27.4321      2.00000
      6     -27.4286      2.00000
      7     -27.4198      2.00000
      8     -27.4174      2.00000
      9     -10.9403      2.00000
     10     -10.8768      2.00000
     11     -10.8602      2.00000
     12     -10.7347      2.00000
     13     -10.6600      2.00000
     14     -10.6185      2.00000
     15     -10.5560      2.00000
     16     -10.4962      2.00000
     17     -10.4553      2.00000
     18     -10.3274      2.00000
     19     -10.3054      2.00000
     20     -10.2846      2.00000
     21     -10.2302      2.00000
     22     -10.2191      2.00000
     23     -10.1985      2.00000
     24     -10.1813      2.00000
     25     -10.1744      2.00000
     26     -10.1561      2.00000
     27     -10.1557      2.00000
     28     -10.1517      2.00000
     29     -10.1330      2.00000
     30     -10.1330      2.00000
     31     -10.1161      2.00000
     32     -10.1003      2.00000
     33      -6.1296      2.00000
     34      -5.6888      2.00000
     35      -5.5402      2.00000
     36      -5.3055      2.00000
     37      -5.2119      2.00000
     38      -5.0749      2.00000
     39      -5.0204      2.00000
     40      -4.9645      2.00000
     41      -4.8734      2.00000
     42      -4.7372      2.00000
     43      -4.6034      2.00000
     44      -4.5998      2.00000
     45       2.0162      2.00000
     46       2.1450      2.00000
     47       2.3045      2.00000
     48       2.6720      2.00000
     49       2.8571      2.00000
     50       3.0068      2.00000
     51       3.1120      2.00000
     52       3.2180      2.00000
     53       3.2485      2.00000
     54       3.2903      2.00000
     55       3.3281      2.00000
     56       3.3674      2.00000
     57       3.4877      2.00000
     58       3.5505      2.00000
     59       3.5928      2.00000
     60       3.6617      2.00000
     61       3.8771      2.00000
     62       3.8898      2.00000
     63       3.9551      2.00000
     64       4.0432      2.00000
     65       4.0741      2.00000
     66       4.0901      2.00000
     67       4.3448      2.00000
     68       4.4319      2.00000
     69       4.5582      2.00000
     70       4.6392      2.00000
     71       4.6994      2.00000
     72       4.7465      2.00000
     73       4.9615      2.00000
     74       5.0394      2.00000
     75       5.1630      2.00000
     76       5.2724      2.00000
     77       5.3070      2.00000
     78       5.5235      2.00000
     79       5.5265      2.00000
     80       5.6059      2.00000
     81       6.8635      2.00068
     82       7.2134      2.05204
     83       7.2387      2.01643
     84       7.3902      1.20926
     85       7.4392      0.79816
     86       7.4504      0.70700
     87       7.4887      0.42175
     88       7.5038      0.32502
     89       7.5125      0.27455
     90       7.5313      0.17776
     91       7.5572      0.07326
     92       7.5607      0.06150
     93       7.5682      0.03884
     94       7.5684      0.03830
     95       7.5908     -0.01479
     96       7.5934     -0.01963
     97       7.5980     -0.02761
     98       7.6067     -0.04039
     99       7.6070     -0.04074
    100       7.6161     -0.05117
    101       7.6239     -0.05820
    102       7.6272     -0.06063
    103       7.6448     -0.06893
    104       7.6866     -0.06642

 k-point     7 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4811      2.00000
      2     -27.4759      2.00000
      3     -27.4561      2.00000
      4     -27.4532      2.00000
      5     -27.4276      2.00000
      6     -27.4247      2.00000
      7     -27.4165      2.00000
      8     -27.4144      2.00000
      9     -10.8967      2.00000
     10     -10.8394      2.00000
     11     -10.8182      2.00000
     12     -10.7055      2.00000
     13     -10.6549      2.00000
     14     -10.6127      2.00000
     15     -10.5603      2.00000
     16     -10.4925      2.00000
     17     -10.4538      2.00000
     18     -10.3700      2.00000
     19     -10.3261      2.00000
     20     -10.3065      2.00000
     21     -10.2789      2.00000
     22     -10.2657      2.00000
     23     -10.2596      2.00000
     24     -10.2440      2.00000
     25     -10.2148      2.00000
     26     -10.2135      2.00000
     27     -10.2040      2.00000
     28     -10.1871      2.00000
     29     -10.1728      2.00000
     30     -10.1651      2.00000
     31     -10.1480      2.00000
     32     -10.1449      2.00000
     33      -5.9656      2.00000
     34      -5.5627      2.00000
     35      -5.4724      2.00000
     36      -5.2180      2.00000
     37      -5.1470      2.00000
     38      -5.1071      2.00000
     39      -5.0017      2.00000
     40      -4.9956      2.00000
     41      -4.9068      2.00000
     42      -4.8133      2.00000
     43      -4.6946      2.00000
     44      -4.6939      2.00000
     45       2.1596      2.00000
     46       2.2536      2.00000
     47       2.3165      2.00000
     48       2.7683      2.00000
     49       2.7757      2.00000
     50       2.9199      2.00000
     51       2.9409      2.00000
     52       3.1088      2.00000
     53       3.1756      2.00000
     54       3.2324      2.00000
     55       3.3616      2.00000
     56       3.3669      2.00000
     57       3.5576      2.00000
     58       3.5965      2.00000
     59       3.6285      2.00000
     60       3.6315      2.00000
     61       3.8098      2.00000
     62       3.8212      2.00000
     63       4.0061      2.00000
     64       4.0346      2.00000
     65       4.1035      2.00000
     66       4.1403      2.00000
     67       4.3551      2.00000
     68       4.4228      2.00000
     69       4.4478      2.00000
     70       4.6264      2.00000
     71       4.7890      2.00000
     72       4.8435      2.00000
     73       4.9184      2.00000
     74       4.9450      2.00000
     75       4.9773      2.00000
     76       5.1455      2.00000
     77       5.1514      2.00000
     78       5.4743      2.00000
     79       5.5480      2.00000
     80       5.6492      2.00000
     81       7.0131      2.01547
     82       7.2634      1.95736
     83       7.2947      1.84220
     84       7.4279      0.89247
     85       7.4591      0.63802
     86       7.4663      0.58227
     87       7.4715      0.54353
     88       7.4971      0.36653
     89       7.5162      0.25385
     90       7.5264      0.20104
     91       7.5412      0.13382
     92       7.5434      0.12488
     93       7.5682      0.03885
     94       7.5683      0.03837
     95       7.5742      0.02228
     96       7.5872     -0.00775
     97       7.5932     -0.01931
     98       7.6063     -0.03983
     99       7.6069     -0.04063
    100       7.6179     -0.05303
    101       7.6229     -0.05736
    102       7.6306     -0.06277
    103       7.6463     -0.06931
    104       7.6633     -0.07084

 k-point     8 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4697      2.00000
      2     -27.4658      2.00000
      3     -27.4462      2.00000
      4     -27.4441      2.00000
      5     -27.4167      2.00000
      6     -27.4151      2.00000
      7     -27.4087      2.00000
      8     -27.4067      2.00000
      9     -10.7899      2.00000
     10     -10.7461      2.00000
     11     -10.7459      2.00000
     12     -10.7106      2.00000
     13     -10.6687      2.00000
     14     -10.6647      2.00000
     15     -10.6427      2.00000
     16     -10.5531      2.00000
     17     -10.5203      2.00000
     18     -10.4744      2.00000
     19     -10.4406      2.00000
     20     -10.4368      2.00000
     21     -10.3984      2.00000
     22     -10.3683      2.00000
     23     -10.3493      2.00000
     24     -10.3112      2.00000
     25     -10.2929      2.00000
     26     -10.2778      2.00000
     27     -10.2531      2.00000
     28     -10.2233      2.00000
     29     -10.2192      2.00000
     30     -10.1545      2.00000
     31     -10.1483      2.00000
     32     -10.1341      2.00000
     33      -5.6048      2.00000
     34      -5.4357      2.00000
     35      -5.2985      2.00000
     36      -5.2627      2.00000
     37      -5.1069      2.00000
     38      -5.0824      2.00000
     39      -5.0314      2.00000
     40      -4.9990      2.00000
     41      -4.9222      2.00000
     42      -4.8934      2.00000
     43      -4.8549      2.00000
     44      -4.8152      2.00000
     45       2.2889      2.00000
     46       2.4348      2.00000
     47       2.4778      2.00000
     48       2.6046      2.00000
     49       2.6554      2.00000
     50       2.7937      2.00000
     51       2.8335      2.00000
     52       2.9441      2.00000
     53       3.1824      2.00000
     54       3.2545      2.00000
     55       3.2922      2.00000
     56       3.3592      2.00000
     57       3.3721      2.00000
     58       3.5646      2.00000
     59       3.5678      2.00000
     60       3.7828      2.00000
     61       3.8398      2.00000
     62       3.8955      2.00000
     63       3.9468      2.00000
     64       4.0156      2.00000
     65       4.1096      2.00000
     66       4.1245      2.00000
     67       4.3923      2.00000
     68       4.4152      2.00000
     69       4.4412      2.00000
     70       4.5164      2.00000
     71       4.6110      2.00000
     72       4.8151      2.00000
     73       4.8626      2.00000
     74       4.8934      2.00000
     75       4.9493      2.00000
     76       5.0638      2.00000
     77       5.1809      2.00000
     78       5.2469      2.00000
     79       5.3915      2.00000
     80       5.5934      2.00000
     81       7.2760      1.91686
     82       7.3080      1.77814
     83       7.4179      0.97658
     84       7.4218      0.94360
     85       7.4768      0.50446
     86       7.4774      0.50055
     87       7.4856      0.44313
     88       7.5008      0.34391
     89       7.5200      0.23379
     90       7.5216      0.22567
     91       7.5232      0.21698
     92       7.5391      0.14277
     93       7.5484      0.10485
     94       7.5631      0.05402
     95       7.5672      0.04169
     96       7.5684      0.03820
     97       7.5797      0.00865
     98       7.6031     -0.03533
     99       7.6146     -0.04968
    100       7.6185     -0.05358
    101       7.6373     -0.06625
    102       7.6432     -0.06845
    103       7.6468     -0.06941
    104       7.6509     -0.07023

 k-point     9 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4581      2.00000
      2     -27.4560      2.00000
      3     -27.4362      2.00000
      4     -27.4351      2.00000
      5     -27.4052      2.00000
      6     -27.4047      2.00000
      7     -27.4012      2.00000
      8     -27.3998      2.00000
      9     -10.9254      2.00000
     10     -10.8984      2.00000
     11     -10.8017      2.00000
     12     -10.7943      2.00000
     13     -10.6871      2.00000
     14     -10.6724      2.00000
     15     -10.6455      2.00000
     16     -10.6141      2.00000
     17     -10.5776      2.00000
     18     -10.5399      2.00000
     19     -10.5276      2.00000
     20     -10.5055      2.00000
     21     -10.4380      2.00000
     22     -10.3921      2.00000
     23     -10.3335      2.00000
     24     -10.3151      2.00000
     25     -10.2843      2.00000
     26     -10.2552      2.00000
     27     -10.2471      2.00000
     28     -10.2372      2.00000
     29     -10.2236      2.00000
     30     -10.1594      2.00000
     31     -10.1375      2.00000
     32     -10.1263      2.00000
     33      -5.5535      2.00000
     34      -5.4797      2.00000
     35      -5.4180      2.00000
     36      -5.2329      2.00000
     37      -5.1916      2.00000
     38      -5.1333      2.00000
     39      -5.0510      2.00000
     40      -5.0008      2.00000
     41      -4.8788      2.00000
     42      -4.7882      2.00000
     43      -4.7355      2.00000
     44      -4.7341      2.00000
     45       2.2308      2.00000
     46       2.3358      2.00000
     47       2.4261      2.00000
     48       2.5882      2.00000
     49       2.6296      2.00000
     50       2.7480      2.00000
     51       2.8198      2.00000
     52       2.9530      2.00000
     53       3.0209      2.00000
     54       3.0328      2.00000
     55       3.1968      2.00000
     56       3.3446      2.00000
     57       3.4319      2.00000
     58       3.5701      2.00000
     59       3.6413      2.00000
     60       3.7202      2.00000
     61       3.7917      2.00000
     62       3.9087      2.00000
     63       4.0239      2.00000
     64       4.0778      2.00000
     65       4.1867      2.00000
     66       4.2366      2.00000
     67       4.2507      2.00000
     68       4.3894      2.00000
     69       4.4325      2.00000
     70       4.5074      2.00000
     71       4.6250      2.00000
     72       4.7966      2.00000
     73       4.8056      2.00000
     74       4.8907      2.00000
     75       4.9462      2.00000
     76       5.0137      2.00000
     77       5.0789      2.00000
     78       5.1515      2.00000
     79       5.3846      2.00000
     80       5.3848      2.00000
     81       7.3638      1.41942
     82       7.3745      1.33614
     83       7.4130      1.01863
     84       7.4418      0.77699
     85       7.4541      0.67740
     86       7.4876      0.42917
     87       7.4948      0.38180
     88       7.5077      0.30232
     89       7.5215      0.22584
     90       7.5226      0.22044
     91       7.5318      0.17544
     92       7.5443      0.12117
     93       7.5475      0.10833
     94       7.5538      0.08506
     95       7.5862     -0.00578
     96       7.5957     -0.02377
     97       7.5966     -0.02524
     98       7.6117     -0.04650
     99       7.6234     -0.05781
    100       7.6297     -0.06227
    101       7.6417     -0.06797
    102       7.6506     -0.07017
    103       7.6559     -0.07078
    104       7.6569     -0.07083

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4527      2.00000
      2     -27.4527      2.00000
      3     -27.4316      2.00000
      4     -27.4315      2.00000
      5     -27.3992      2.00000
      6     -27.3992      2.00000
      7     -27.3987      2.00000
      8     -27.3987      2.00000
      9     -10.9971      2.00000
     10     -10.9971      2.00000
     11     -10.8615      2.00000
     12     -10.8615      2.00000
     13     -10.7438      2.00000
     14     -10.7438      2.00000
     15     -10.6591      2.00000
     16     -10.6591      2.00000
     17     -10.5260      2.00000
     18     -10.5259      2.00000
     19     -10.4527      2.00000
     20     -10.4527      2.00000
     21     -10.4394      2.00000
     22     -10.4394      2.00000
     23     -10.2898      2.00000
     24     -10.2898      2.00000
     25     -10.2883      2.00000
     26     -10.2883      2.00000
     27     -10.2396      2.00000
     28     -10.2396      2.00000
     29     -10.1920      2.00000
     30     -10.1920      2.00000
     31     -10.1264      2.00000
     32     -10.1264      2.00000
     33      -5.6025      2.00000
     34      -5.6025      2.00000
     35      -5.3865      2.00000
     36      -5.3865      2.00000
     37      -5.2245      2.00000
     38      -5.2245      2.00000
     39      -4.9105      2.00000
     40      -4.9105      2.00000
     41      -4.7829      2.00000
     42      -4.7829      2.00000
     43      -4.6892      2.00000
     44      -4.6892      2.00000
     45       2.3088      2.00000
     46       2.3088      2.00000
     47       2.4309      2.00000
     48       2.4309      2.00000
     49       2.5354      2.00000
     50       2.5354      2.00000
     51       2.8710      2.00000
     52       2.8710      2.00000
     53       2.9812      2.00000
     54       2.9812      2.00000
     55       3.2943      2.00000
     56       3.2943      2.00000
     57       3.5774      2.00000
     58       3.5774      2.00000
     59       3.6840      2.00000
     60       3.6840      2.00000
     61       3.9298      2.00000
     62       3.9298      2.00000
     63       3.9543      2.00000
     64       3.9543      2.00000
     65       4.2921      2.00000
     66       4.2921      2.00000
     67       4.3394      2.00000
     68       4.3394      2.00000
     69       4.4511      2.00000
     70       4.4511      2.00000
     71       4.6132      2.00000
     72       4.6132      2.00000
     73       4.8757      2.00000
     74       4.8757      2.00000
     75       4.8965      2.00000
     76       4.8965      2.00000
     77       5.1992      2.00000
     78       5.1992      2.00000
     79       5.3266      2.00000
     80       5.3266      2.00000
     81       7.3779      1.30956
     82       7.3779      1.30953
     83       7.4072      1.06719
     84       7.4072      1.06716
     85       7.4908      0.40804
     86       7.4908      0.40802
     87       7.5070      0.30636
     88       7.5070      0.30635
     89       7.5175      0.24708
     90       7.5175      0.24706
     91       7.5413      0.13353
     92       7.5413      0.13352
     93       7.5486      0.10437
     94       7.5486      0.10436
     95       7.6087     -0.04291
     96       7.6087     -0.04291
     97       7.6100     -0.04449
     98       7.6100     -0.04450
     99       7.6469     -0.06944
    100       7.6469     -0.06944
    101       7.6505     -0.07016
    102       7.6505     -0.07016
    103       7.6650     -0.07073
    104       7.6651     -0.07073

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4729      2.00000
      2     -27.4729      2.00000
      3     -27.4682      2.00000
      4     -27.4682      2.00000
      5     -27.4289      2.00000
      6     -27.4289      2.00000
      7     -27.4205      2.00000
      8     -27.4205      2.00000
      9     -10.9000      2.00000
     10     -10.9000      2.00000
     11     -10.7123      2.00000
     12     -10.7123      2.00000
     13     -10.6591      2.00000
     14     -10.6591      2.00000
     15     -10.5363      2.00000
     16     -10.5363      2.00000
     17     -10.4516      2.00000
     18     -10.4516      2.00000
     19     -10.2782      2.00000
     20     -10.2781      2.00000
     21     -10.2368      2.00000
     22     -10.2368      2.00000
     23     -10.1964      2.00000
     24     -10.1964      2.00000
     25     -10.1683      2.00000
     26     -10.1682      2.00000
     27     -10.1624      2.00000
     28     -10.1624      2.00000
     29     -10.1449      2.00000
     30     -10.1449      2.00000
     31     -10.1096      2.00000
     32     -10.1096      2.00000
     33      -5.7151      2.00000
     34      -5.7151      2.00000
     35      -5.4082      2.00000
     36      -5.4082      2.00000
     37      -5.2033      2.00000
     38      -5.2033      2.00000
     39      -5.1202      2.00000
     40      -5.1202      2.00000
     41      -4.8102      2.00000
     42      -4.8102      2.00000
     43      -4.6279      2.00000
     44      -4.6279      2.00000
     45       2.3171      2.00000
     46       2.3171      2.00000
     47       2.5110      2.00000
     48       2.5110      2.00000
     49       2.8490      2.00000
     50       2.8490      2.00000
     51       3.1741      2.00000
     52       3.1741      2.00000
     53       3.3060      2.00000
     54       3.3060      2.00000
     55       3.3305      2.00000
     56       3.3305      2.00000
     57       3.4468      2.00000
     58       3.4468      2.00000
     59       3.6573      2.00000
     60       3.6573      2.00000
     61       3.6864      2.00000
     62       3.6864      2.00000
     63       3.7001      2.00000
     64       3.7001      2.00000
     65       4.2586      2.00000
     66       4.2586      2.00000
     67       4.3772      2.00000
     68       4.3772      2.00000
     69       4.6418      2.00000
     70       4.6418      2.00000
     71       4.9069      2.00000
     72       4.9069      2.00000
     73       4.9889      2.00000
     74       4.9889      2.00000
     75       5.1865      2.00000
     76       5.1865      2.00000
     77       5.2797      2.00000
     78       5.2797      2.00000
     79       5.6472      2.00000
     80       5.6472      2.00000
     81       7.1913      2.06696
     82       7.1913      2.06696
     83       7.3489      1.52794
     84       7.3489      1.52793
     85       7.4634      0.60469
     86       7.4634      0.60468
     87       7.4848      0.44869
     88       7.4848      0.44868
     89       7.5038      0.32545
     90       7.5038      0.32544
     91       7.5283      0.19171
     92       7.5283      0.19170
     93       7.5824      0.00255
     94       7.5824      0.00255
     95       7.5921     -0.01735
     96       7.5921     -0.01736
     97       7.6023     -0.03425
     98       7.6023     -0.03425
     99       7.6110     -0.04573
    100       7.6111     -0.04573
    101       7.6312     -0.06317
    102       7.6312     -0.06317
    103       7.6764     -0.06909
    104       7.6764     -0.06909

 k-point    12 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4686      2.00000
      2     -27.4686      2.00000
      3     -27.4642      2.00000
      4     -27.4642      2.00000
      5     -27.4247      2.00000
      6     -27.4247      2.00000
      7     -27.4173      2.00000
      8     -27.4173      2.00000
      9     -10.8579      2.00000
     10     -10.8579      2.00000
     11     -10.6910      2.00000
     12     -10.6910      2.00000
     13     -10.6572      2.00000
     14     -10.6572      2.00000
     15     -10.5407      2.00000
     16     -10.5407      2.00000
     17     -10.4366      2.00000
     18     -10.4366      2.00000
     19     -10.2948      2.00000
     20     -10.2947      2.00000
     21     -10.2763      2.00000
     22     -10.2763      2.00000
     23     -10.2570      2.00000
     24     -10.2570      2.00000
     25     -10.2360      2.00000
     26     -10.2360      2.00000
     27     -10.2030      2.00000
     28     -10.2030      2.00000
     29     -10.1832      2.00000
     30     -10.1832      2.00000
     31     -10.1518      2.00000
     32     -10.1518      2.00000
     33      -5.6157      2.00000
     34      -5.6157      2.00000
     35      -5.3455      2.00000
     36      -5.3455      2.00000
     37      -5.1377      2.00000
     38      -5.1377      2.00000
     39      -5.1003      2.00000
     40      -5.1003      2.00000
     41      -4.8766      2.00000
     42      -4.8766      2.00000
     43      -4.7137      2.00000
     44      -4.7137      2.00000
     45       2.2982      2.00000
     46       2.2982      2.00000
     47       2.5228      2.00000
     48       2.5228      2.00000
     49       2.8470      2.00000
     50       2.8470      2.00000
     51       2.9842      2.00000
     52       2.9842      2.00000
     53       3.2271      2.00000
     54       3.2271      2.00000
     55       3.3629      2.00000
     56       3.3629      2.00000
     57       3.4419      2.00000
     58       3.4419      2.00000
     59       3.6940      2.00000
     60       3.6940      2.00000
     61       3.7605      2.00000
     62       3.7605      2.00000
     63       3.8998      2.00000
     64       3.8998      2.00000
     65       3.9828      2.00000
     66       3.9828      2.00000
     67       4.5129      2.00000
     68       4.5129      2.00000
     69       4.7111      2.00000
     70       4.7111      2.00000
     71       4.8407      2.00000
     72       4.8407      2.00000
     73       4.9952      2.00000
     74       4.9952      2.00000
     75       5.0786      2.00000
     76       5.0786      2.00000
     77       5.2414      2.00000
     78       5.2414      2.00000
     79       5.6143      2.00000
     80       5.6143      2.00000
     81       7.2386      2.01652
     82       7.2386      2.01651
     83       7.3890      1.21920
     84       7.3890      1.21919
     85       7.4675      0.57368
     86       7.4675      0.57367
     87       7.4896      0.41560
     88       7.4896      0.41560
     89       7.5071      0.30591
     90       7.5071      0.30591
     91       7.5242      0.21225
     92       7.5242      0.21224
     93       7.5696      0.03494
     94       7.5696      0.03493
     95       7.5957     -0.02378
     96       7.5957     -0.02378
     97       7.5994     -0.02985
     98       7.5994     -0.02985
     99       7.6122     -0.04703
    100       7.6122     -0.04704
    101       7.6285     -0.06149
    102       7.6285     -0.06149
    103       7.6565     -0.07081
    104       7.6565     -0.07081

 k-point    13 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4579      2.00000
      2     -27.4579      2.00000
      3     -27.4547      2.00000
      4     -27.4547      2.00000
      5     -27.4147      2.00000
      6     -27.4147      2.00000
      7     -27.4091      2.00000
      8     -27.4091      2.00000
      9     -10.7519      2.00000
     10     -10.7518      2.00000
     11     -10.7250      2.00000
     12     -10.7250      2.00000
     13     -10.6793      2.00000
     14     -10.6793      2.00000
     15     -10.5987      2.00000
     16     -10.5987      2.00000
     17     -10.4660      2.00000
     18     -10.4660      2.00000
     19     -10.3984      2.00000
     20     -10.3984      2.00000
     21     -10.3920      2.00000
     22     -10.3920      2.00000
     23     -10.3677      2.00000
     24     -10.3677      2.00000
     25     -10.2882      2.00000
     26     -10.2882      2.00000
     27     -10.2495      2.00000
     28     -10.2495      2.00000
     29     -10.2089      2.00000
     30     -10.2088      2.00000
     31     -10.1452      2.00000
     32     -10.1452      2.00000
     33      -5.4663      2.00000
     34      -5.4663      2.00000
     35      -5.2710      2.00000
     36      -5.2710      2.00000
     37      -5.0778      2.00000
     38      -5.0778      2.00000
     39      -5.0062      2.00000
     40      -5.0062      2.00000
     41      -4.9746      2.00000
     42      -4.9746      2.00000
     43      -4.8425      2.00000
     44      -4.8424      2.00000
     45       2.2436      2.00000
     46       2.2436      2.00000
     47       2.5223      2.00000
     48       2.5223      2.00000
     49       2.6519      2.00000
     50       2.6519      2.00000
     51       3.0125      2.00000
     52       3.0125      2.00000
     53       3.1321      2.00000
     54       3.1321      2.00000
     55       3.2742      2.00000
     56       3.2742      2.00000
     57       3.5288      2.00000
     58       3.5288      2.00000
     59       3.6091      2.00000
     60       3.6091      2.00000
     61       3.8572      2.00000
     62       3.8572      2.00000
     63       3.9082      2.00000
     64       3.9082      2.00000
     65       4.1610      2.00000
     66       4.1610      2.00000
     67       4.4391      2.00000
     68       4.4391      2.00000
     69       4.6395      2.00000
     70       4.6395      2.00000
     71       4.7616      2.00000
     72       4.7616      2.00000
     73       4.9032      2.00000
     74       4.9032      2.00000
     75       4.9827      2.00000
     76       4.9827      2.00000
     77       5.2002      2.00000
     78       5.2002      2.00000
     79       5.6161      2.00000
     80       5.6161      2.00000
     81       7.2967      1.83294
     82       7.2967      1.83294
     83       7.4392      0.79815
     84       7.4392      0.79815
     85       7.4634      0.60477
     86       7.4634      0.60477
     87       7.5091      0.29372
     88       7.5091      0.29372
     89       7.5139      0.26687
     90       7.5139      0.26687
     91       7.5372      0.15082
     92       7.5372      0.15082
     93       7.5605      0.06238
     94       7.5605      0.06237
     95       7.5815      0.00459
     96       7.5815      0.00459
     97       7.5965     -0.02512
     98       7.5965     -0.02512
     99       7.6049     -0.03793
    100       7.6049     -0.03793
    101       7.6343     -0.06485
    102       7.6343     -0.06485
    103       7.6380     -0.06656
    104       7.6380     -0.06656

 k-point    14 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4472      2.00000
      2     -27.4472      2.00000
      3     -27.4454      2.00000
      4     -27.4453      2.00000
      5     -27.4044      2.00000
      6     -27.4044      2.00000
      7     -27.4013      2.00000
      8     -27.4013      2.00000
      9     -10.8706      2.00000
     10     -10.8706      2.00000
     11     -10.8443      2.00000
     12     -10.8443      2.00000
     13     -10.6835      2.00000
     14     -10.6835      2.00000
     15     -10.6449      2.00000
     16     -10.6449      2.00000
     17     -10.5850      2.00000
     18     -10.5850      2.00000
     19     -10.4408      2.00000
     20     -10.4408      2.00000
     21     -10.3780      2.00000
     22     -10.3780      2.00000
     23     -10.3540      2.00000
     24     -10.3540      2.00000
     25     -10.2804      2.00000
     26     -10.2804      2.00000
     27     -10.2516      2.00000
     28     -10.2516      2.00000
     29     -10.1921      2.00000
     30     -10.1921      2.00000
     31     -10.1477      2.00000
     32     -10.1477      2.00000
     33      -5.4759      2.00000
     34      -5.4759      2.00000
     35      -5.3595      2.00000
     36      -5.3595      2.00000
     37      -5.1377      2.00000
     38      -5.1377      2.00000
     39      -5.0742      2.00000
     40      -5.0742      2.00000
     41      -4.8116      2.00000
     42      -4.8116      2.00000
     43      -4.7239      2.00000
     44      -4.7239      2.00000
     45       2.3032      2.00000
     46       2.3032      2.00000
     47       2.3615      2.00000
     48       2.3615      2.00000
     49       2.6155      2.00000
     50       2.6155      2.00000
     51       2.9583      2.00000
     52       2.9583      2.00000
     53       3.1042      2.00000
     54       3.1042      2.00000
     55       3.2102      2.00000
     56       3.2102      2.00000
     57       3.3208      2.00000
     58       3.3208      2.00000
     59       3.6957      2.00000
     60       3.6957      2.00000
     61       3.8612      2.00000
     62       3.8612      2.00000
     63       3.9252      2.00000
     64       3.9252      2.00000
     65       4.2426      2.00000
     66       4.2426      2.00000
     67       4.4624      2.00000
     68       4.4624      2.00000
     69       4.5391      2.00000
     70       4.5391      2.00000
     71       4.6747      2.00000
     72       4.6747      2.00000
     73       4.8032      2.00000
     74       4.8032      2.00000
     75       5.0138      2.00000
     76       5.0138      2.00000
     77       5.1554      2.00000
     78       5.1554      2.00000
     79       5.6132      2.00000
     80       5.6132      2.00000
     81       7.3356      1.61786
     82       7.3356      1.61785
     83       7.4297      0.87760
     84       7.4297      0.87758
     85       7.4764      0.50797
     86       7.4764      0.50796
     87       7.5151      0.26028
     88       7.5151      0.26026
     89       7.5355      0.15841
     90       7.5355      0.15840
     91       7.5409      0.13521
     92       7.5409      0.13520
     93       7.5605      0.06213
     94       7.5605      0.06213
     95       7.5764      0.01668
     96       7.5764      0.01668
     97       7.6063     -0.03981
     98       7.6063     -0.03982
     99       7.6161     -0.05125
    100       7.6162     -0.05128
    101       7.6511     -0.07026
    102       7.6512     -0.07027
    103       7.6578     -0.07087
    104       7.6666     -0.07061

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4423      2.00000
      2     -27.4423      2.00000
      3     -27.4422      2.00000
      4     -27.4422      2.00000
      5     -27.3992      2.00000
      6     -27.3992      2.00000
      7     -27.3992      2.00000
      8     -27.3992      2.00000
      9     -10.9304      2.00000
     10     -10.9304      2.00000
     11     -10.9304      2.00000
     12     -10.9304      2.00000
     13     -10.7223      2.00000
     14     -10.7223      2.00000
     15     -10.7223      2.00000
     16     -10.7223      2.00000
     17     -10.4830      2.00000
     18     -10.4830      2.00000
     19     -10.4830      2.00000
     20     -10.4830      2.00000
     21     -10.3420      2.00000
     22     -10.3420      2.00000
     23     -10.3420      2.00000
     24     -10.3420      2.00000
     25     -10.2656      2.00000
     26     -10.2656      2.00000
     27     -10.2656      2.00000
     28     -10.2656      2.00000
     29     -10.1658      2.00000
     30     -10.1658      2.00000
     31     -10.1658      2.00000
     32     -10.1658      2.00000
     33      -5.4797      2.00000
     34      -5.4797      2.00000
     35      -5.4797      2.00000
     36      -5.4797      2.00000
     37      -5.1253      2.00000
     38      -5.1253      2.00000
     39      -5.1253      2.00000
     40      -5.1253      2.00000
     41      -4.6871      2.00000
     42      -4.6871      2.00000
     43      -4.6871      2.00000
     44      -4.6871      2.00000
     45       2.3389      2.00000
     46       2.3389      2.00000
     47       2.3389      2.00000
     48       2.3389      2.00000
     49       2.7401      2.00000
     50       2.7401      2.00000
     51       2.7401      2.00000
     52       2.7401      2.00000
     53       3.0396      2.00000
     54       3.0396      2.00000
     55       3.0396      2.00000
     56       3.0396      2.00000
     57       3.5674      2.00000
     58       3.5674      2.00000
     59       3.5674      2.00000
     60       3.5674      2.00000
     61       3.9386      2.00000
     62       3.9386      2.00000
     63       3.9386      2.00000
     64       3.9386      2.00000
     65       4.2831      2.00000
     66       4.2831      2.00000
     67       4.2831      2.00000
     68       4.2831      2.00000
     69       4.5560      2.00000
     70       4.5560      2.00000
     71       4.5560      2.00000
     72       4.5561      2.00000
     73       4.8956      2.00000
     74       4.8956      2.00000
     75       4.8956      2.00000
     76       4.8956      2.00000
     77       5.4431      2.00000
     78       5.4431      2.00000
     79       5.4431      2.00000
     80       5.4431      2.00000
     81       7.3861      1.24304
     82       7.3861      1.24303
     83       7.3861      1.24300
     84       7.3861      1.24298
     85       7.4974      0.36516
     86       7.4974      0.36514
     87       7.4974      0.36514
     88       7.4974      0.36513
     89       7.5416      0.13190
     90       7.5416      0.13189
     91       7.5417      0.13188
     92       7.5417      0.13187
     93       7.5665      0.04380
     94       7.5665      0.04380
     95       7.5665      0.04380
     96       7.5665      0.04379
     97       7.6359     -0.06563
     98       7.6359     -0.06563
     99       7.6359     -0.06564
    100       7.6360     -0.06568
    101       7.6696     -0.07027
    102       7.6698     -0.07023
    103       7.6702     -0.07019
    104       7.6747     -0.06943

 k-point    16 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4882      2.00000
      2     -27.4882      2.00000
      3     -27.4537      2.00000
      4     -27.4537      2.00000
      5     -27.4313      2.00000
      6     -27.4313      2.00000
      7     -27.4170      2.00000
      8     -27.4170      2.00000
      9     -10.9455      2.00000
     10     -10.9455      2.00000
     11     -10.7948      2.00000
     12     -10.7948      2.00000
     13     -10.7197      2.00000
     14     -10.7197      2.00000
     15     -10.4891      2.00000
     16     -10.4891      2.00000
     17     -10.3174      2.00000
     18     -10.3174      2.00000
     19     -10.2706      2.00000
     20     -10.2706      2.00000
     21     -10.2319      2.00000
     22     -10.2319      2.00000
     23     -10.2011      2.00000
     24     -10.2011      2.00000
     25     -10.1548      2.00000
     26     -10.1548      2.00000
     27     -10.1528      2.00000
     28     -10.1528      2.00000
     29     -10.1291      2.00000
     30     -10.1291      2.00000
     31     -10.1023      2.00000
     32     -10.1023      2.00000
     33      -6.1385      2.00000
     34      -6.1385      2.00000
     35      -5.3476      2.00000
     36      -5.3475      2.00000
     37      -5.1246      2.00000
     38      -5.1246      2.00000
     39      -4.9253      2.00000
     40      -4.9253      2.00000
     41      -4.7638      2.00000
     42      -4.7638      2.00000
     43      -4.5646      2.00000
     44      -4.5646      2.00000
     45       1.8833      2.00000
     46       1.8833      2.00000
     47       2.5068      2.00000
     48       2.5068      2.00000
     49       2.8948      2.00000
     50       2.8948      2.00000
     51       3.1373      2.00000
     52       3.1373      2.00000
     53       3.1815      2.00000
     54       3.1815      2.00000
     55       3.5512      2.00000
     56       3.5512      2.00000
     57       3.6026      2.00000
     58       3.6026      2.00000
     59       3.6988      2.00000
     60       3.6988      2.00000
     61       3.8370      2.00000
     62       3.8370      2.00000
     63       4.0291      2.00000
     64       4.0291      2.00000
     65       4.3343      2.00000
     66       4.3343      2.00000
     67       4.3478      2.00000
     68       4.3478      2.00000
     69       4.5203      2.00000
     70       4.5203      2.00000
     71       4.7029      2.00000
     72       4.7029      2.00000
     73       4.9042      2.00000
     74       4.9042      2.00000
     75       5.2796      2.00000
     76       5.2796      2.00000
     77       5.3506      2.00000
     78       5.3506      2.00000
     79       5.5606      2.00000
     80       5.5606      2.00000
     81       6.8482      2.00046
     82       6.8482      2.00046
     83       7.3676      1.39001
     84       7.3676      1.38998
     85       7.4294      0.87984
     86       7.4294      0.87981
     87       7.4989      0.35534
     88       7.4989      0.35534
     89       7.5411      0.13434
     90       7.5411      0.13433
     91       7.5597      0.06484
     92       7.5597      0.06484
     93       7.5780      0.01269
     94       7.5780      0.01268
     95       7.5888     -0.01110
     96       7.5888     -0.01110
     97       7.5985     -0.02846
     98       7.5986     -0.02846
     99       7.6083     -0.04237
    100       7.6083     -0.04237
    101       7.6126     -0.04752
    102       7.6126     -0.04752
    103       7.6615     -0.07090
    104       7.6615     -0.07090

 k-point    17 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4837      2.00000
      2     -27.4837      2.00000
      3     -27.4499      2.00000
      4     -27.4499      2.00000
      5     -27.4272      2.00000
      6     -27.4272      2.00000
      7     -27.4138      2.00000
      8     -27.4138      2.00000
      9     -10.9009      2.00000
     10     -10.9009      2.00000
     11     -10.7566      2.00000
     12     -10.7566      2.00000
     13     -10.7017      2.00000
     14     -10.7017      2.00000
     15     -10.4922      2.00000
     16     -10.4922      2.00000
     17     -10.3729      2.00000
     18     -10.3729      2.00000
     19     -10.3246      2.00000
     20     -10.3246      2.00000
     21     -10.2553      2.00000
     22     -10.2553      2.00000
     23     -10.2306      2.00000
     24     -10.2306      2.00000
     25     -10.2090      2.00000
     26     -10.2090      2.00000
     27     -10.2014      2.00000
     28     -10.2014      2.00000
     29     -10.1662      2.00000
     30     -10.1662      2.00000
     31     -10.1388      2.00000
     32     -10.1388      2.00000
     33      -5.9672      2.00000
     34      -5.9672      2.00000
     35      -5.2708      2.00000
     36      -5.2708      2.00000
     37      -5.0709      2.00000
     38      -5.0709      2.00000
     39      -4.9729      2.00000
     40      -4.9729      2.00000
     41      -4.8603      2.00000
     42      -4.8603      2.00000
     43      -4.6472      2.00000
     44      -4.6472      2.00000
     45       2.0969      2.00000
     46       2.0969      2.00000
     47       2.4670      2.00000
     48       2.4670      2.00000
     49       2.9267      2.00000
     50       2.9267      2.00000
     51       3.0873      2.00000
     52       3.0873      2.00000
     53       3.2761      2.00000
     54       3.2761      2.00000
     55       3.3885      2.00000
     56       3.3886      2.00000
     57       3.5395      2.00000
     58       3.5395      2.00000
     59       3.6712      2.00000
     60       3.6712      2.00000
     61       3.9898      2.00000
     62       3.9898      2.00000
     63       4.0078      2.00000
     64       4.0078      2.00000
     65       4.0849      2.00000
     66       4.0849      2.00000
     67       4.3904      2.00000
     68       4.3904      2.00000
     69       4.5171      2.00000
     70       4.5171      2.00000
     71       4.6203      2.00000
     72       4.6203      2.00000
     73       4.9149      2.00000
     74       4.9149      2.00000
     75       5.0143      2.00000
     76       5.0143      2.00000
     77       5.4486      2.00000
     78       5.4486      2.00000
     79       5.5447      2.00000
     80       5.5447      2.00000
     81       7.0031      2.01310
     82       7.0031      2.01310
     83       7.3995      1.13188
     84       7.3995      1.13186
     85       7.4450      0.75075
     86       7.4450      0.75074
     87       7.4818      0.46923
     88       7.4818      0.46922
     89       7.5364      0.15433
     90       7.5364      0.15433
     91       7.5452      0.11730
     92       7.5452      0.11730
     93       7.5757      0.01841
     94       7.5757      0.01841
     95       7.5829      0.00142
     96       7.5829      0.00142
     97       7.5879     -0.00912
     98       7.5879     -0.00912
     99       7.6062     -0.03972
    100       7.6062     -0.03972
    101       7.6130     -0.04799
    102       7.6130     -0.04799
    103       7.6578     -0.07087
    104       7.6578     -0.07087

 k-point    18 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4727      2.00000
      2     -27.4727      2.00000
      3     -27.4407      2.00000
      4     -27.4407      2.00000
      5     -27.4168      2.00000
      6     -27.4168      2.00000
      7     -27.4065      2.00000
      8     -27.4065      2.00000
      9     -10.7841      2.00000
     10     -10.7841      2.00000
     11     -10.7330      2.00000
     12     -10.7330      2.00000
     13     -10.6699      2.00000
     14     -10.6699      2.00000
     15     -10.5909      2.00000
     16     -10.5909      2.00000
     17     -10.5111      2.00000
     18     -10.5111      2.00000
     19     -10.4790      2.00000
     20     -10.4790      2.00000
     21     -10.3637      2.00000
     22     -10.3637      2.00000
     23     -10.3271      2.00000
     24     -10.3271      2.00000
     25     -10.2542      2.00000
     26     -10.2542      2.00000
     27     -10.2198      2.00000
     28     -10.2198      2.00000
     29     -10.1965      2.00000
     30     -10.1965      2.00000
     31     -10.1245      2.00000
     32     -10.1245      2.00000
     33      -5.5953      2.00000
     34      -5.5953      2.00000
     35      -5.2577      2.00000
     36      -5.2577      2.00000
     37      -5.1131      2.00000
     38      -5.1131      2.00000
     39      -5.0126      2.00000
     40      -5.0126      2.00000
     41      -4.8704      2.00000
     42      -4.8704      2.00000
     43      -4.8198      2.00000
     44      -4.8198      2.00000
     45       2.4160      2.00000
     46       2.4160      2.00000
     47       2.6318      2.00000
     48       2.6318      2.00000
     49       2.8115      2.00000
     50       2.8115      2.00000
     51       2.8896      2.00000
     52       2.8896      2.00000
     53       3.0943      2.00000
     54       3.0943      2.00000
     55       3.3024      2.00000
     56       3.3024      2.00000
     57       3.5303      2.00000
     58       3.5303      2.00000
     59       3.7848      2.00000
     60       3.7848      2.00000
     61       3.8839      2.00000
     62       3.8839      2.00000
     63       3.9368      2.00000
     64       3.9368      2.00000
     65       4.1844      2.00000
     66       4.1844      2.00000
     67       4.3682      2.00000
     68       4.3682      2.00000
     69       4.4525      2.00000
     70       4.4525      2.00000
     71       4.6194      2.00000
     72       4.6194      2.00000
     73       4.6542      2.00000
     74       4.6542      2.00000
     75       5.0202      2.00000
     76       5.0202      2.00000
     77       5.2193      2.00000
     78       5.2193      2.00000
     79       5.4843      2.00000
     80       5.4843      2.00000
     81       7.2733      1.92600
     82       7.2733      1.92599
     83       7.4401      0.79056
     84       7.4401      0.79055
     85       7.4675      0.57367
     86       7.4675      0.57366
     87       7.4836      0.45669
     88       7.4836      0.45668
     89       7.5084      0.29811
     90       7.5084      0.29810
     91       7.5258      0.20391
     92       7.5259      0.20390
     93       7.5562      0.07655
     94       7.5562      0.07655
     95       7.5571      0.07344
     96       7.5571      0.07343
     97       7.5986     -0.02848
     98       7.5986     -0.02848
     99       7.6181     -0.05314
    100       7.6181     -0.05315
    101       7.6270     -0.06047
    102       7.6270     -0.06047
    103       7.6598     -0.07092
    104       7.6598     -0.07092

 k-point    19 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4617      2.00000
      2     -27.4617      2.00000
      3     -27.4313      2.00000
      4     -27.4313      2.00000
      5     -27.4055      2.00000
      6     -27.4055      2.00000
      7     -27.3998      2.00000
      8     -27.3998      2.00000
      9     -10.9376      2.00000
     10     -10.9376      2.00000
     11     -10.7286      2.00000
     12     -10.7286      2.00000
     13     -10.7055      2.00000
     14     -10.7055      2.00000
     15     -10.6450      2.00000
     16     -10.6450      2.00000
     17     -10.5670      2.00000
     18     -10.5670      2.00000
     19     -10.5016      2.00000
     20     -10.5016      2.00000
     21     -10.4476      2.00000
     22     -10.4476      2.00000
     23     -10.3490      2.00000
     24     -10.3490      2.00000
     25     -10.2529      2.00000
     26     -10.2529      2.00000
     27     -10.2292      2.00000
     28     -10.2292      2.00000
     29     -10.1921      2.00000
     30     -10.1921      2.00000
     31     -10.1096      2.00000
     32     -10.1095      2.00000
     33      -5.5821      2.00000
     34      -5.5821      2.00000
     35      -5.2646      2.00000
     36      -5.2646      2.00000
     37      -5.1448      2.00000
     38      -5.1448      2.00000
     39      -5.0631      2.00000
     40      -5.0631      2.00000
     41      -4.7937      2.00000
     42      -4.7937      2.00000
     43      -4.7664      2.00000
     44      -4.7664      2.00000
     45       2.3905      2.00000
     46       2.3905      2.00000
     47       2.4960      2.00000
     48       2.4960      2.00000
     49       2.6101      2.00000
     50       2.6101      2.00000
     51       2.9314      2.00000
     52       2.9314      2.00000
     53       3.0720      2.00000
     54       3.0720      2.00000
     55       3.3350      2.00000
     56       3.3350      2.00000
     57       3.6139      2.00000
     58       3.6139      2.00000
     59       3.7165      2.00000
     60       3.7165      2.00000
     61       3.8885      2.00000
     62       3.8885      2.00000
     63       4.0812      2.00000
     64       4.0812      2.00000
     65       4.1728      2.00000
     66       4.1728      2.00000
     67       4.3143      2.00000
     68       4.3143      2.00000
     69       4.4537      2.00000
     70       4.4537      2.00000
     71       4.6792      2.00000
     72       4.6792      2.00000
     73       4.7585      2.00000
     74       4.7585      2.00000
     75       4.9133      2.00000
     76       4.9133      2.00000
     77       4.9762      2.00000
     78       4.9762      2.00000
     79       5.3132      2.00000
     80       5.3132      2.00000
     81       7.4117      1.02911
     82       7.4117      1.02909
     83       7.4376      0.81164
     84       7.4376      0.81163
     85       7.4641      0.59897
     86       7.4641      0.59894
     87       7.4785      0.49230
     88       7.4785      0.49229
     89       7.5111      0.28255
     90       7.5111      0.28253
     91       7.5374      0.15021
     92       7.5374      0.15020
     93       7.5452      0.11738
     94       7.5452      0.11738
     95       7.5557      0.07842
     96       7.5557      0.07842
     97       7.6212     -0.05602
     98       7.6213     -0.05602
     99       7.6320     -0.06360
    100       7.6320     -0.06360
    101       7.6509     -0.07023
    102       7.6509     -0.07023
    103       7.6804     -0.06816
    104       7.6810     -0.06801

 k-point    20 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4571      2.00000
      2     -27.4571      2.00000
      3     -27.4272      2.00000
      4     -27.4272      2.00000
      5     -27.3995      2.00000
      6     -27.3995      2.00000
      7     -27.3983      2.00000
      8     -27.3983      2.00000
      9     -11.0274      2.00000
     10     -11.0274      2.00000
     11     -10.7926      2.00000
     12     -10.7925      2.00000
     13     -10.7762      2.00000
     14     -10.7762      2.00000
     15     -10.6178      2.00000
     16     -10.6178      2.00000
     17     -10.5809      2.00000
     18     -10.5808      2.00000
     19     -10.4545      2.00000
     20     -10.4545      2.00000
     21     -10.4063      2.00000
     22     -10.4063      2.00000
     23     -10.3365      2.00000
     24     -10.3365      2.00000
     25     -10.3124      2.00000
     26     -10.3124      2.00000
     27     -10.2193      2.00000
     28     -10.2193      2.00000
     29     -10.1860      2.00000
     30     -10.1860      2.00000
     31     -10.1035      2.00000
     32     -10.1035      2.00000
     33      -5.6833      2.00000
     34      -5.6833      2.00000
     35      -5.2884      2.00000
     36      -5.2884      2.00000
     37      -5.2482      2.00000
     38      -5.2482      2.00000
     39      -4.8404      2.00000
     40      -4.8404      2.00000
     41      -4.8137      2.00000
     42      -4.8137      2.00000
     43      -4.7338      2.00000
     44      -4.7338      2.00000
     45       2.2487      2.00000
     46       2.2487      2.00000
     47       2.4434      2.00000
     48       2.4434      2.00000
     49       2.6097      2.00000
     50       2.6097      2.00000
     51       2.7802      2.00000
     52       2.7802      2.00000
     53       3.0944      2.00000
     54       3.0944      2.00000
     55       3.5349      2.00000
     56       3.5349      2.00000
     57       3.5665      2.00000
     58       3.5665      2.00000
     59       3.7204      2.00000
     60       3.7204      2.00000
     61       3.9510      2.00000
     62       3.9510      2.00000
     63       4.0672      2.00000
     64       4.0672      2.00000
     65       4.2286      2.00000
     66       4.2286      2.00000
     67       4.3503      2.00000
     68       4.3503      2.00000
     69       4.4666      2.00000
     70       4.4666      2.00000
     71       4.5305      2.00000
     72       4.5305      2.00000
     73       4.8785      2.00000
     74       4.8785      2.00000
     75       4.8788      2.00000
     76       4.8788      2.00000
     77       4.9948      2.00000
     78       4.9948      2.00000
     79       5.1767      2.00000
     80       5.1767      2.00000
     81       7.4092      1.05031
     82       7.4092      1.05029
     83       7.4156      0.99626
     84       7.4156      0.99624
     85       7.4730      0.53211
     86       7.4730      0.53211
     87       7.4983      0.35899
     88       7.4983      0.35896
     89       7.5250      0.20825
     90       7.5250      0.20824
     91       7.5307      0.18039
     92       7.5307      0.18037
     93       7.5493      0.10141
     94       7.5493      0.10140
     95       7.5599      0.06412
     96       7.5599      0.06410
     97       7.6347     -0.06504
     98       7.6348     -0.06508
     99       7.6523     -0.07042
    100       7.6523     -0.07043
    101       7.6558     -0.07077
    102       7.6558     -0.07077
    103       7.6892     -0.06560
    104       7.6940     -0.06395

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4830      2.00000
      2     -27.4830      2.00000
      3     -27.4582      2.00000
      4     -27.4582      2.00000
      5     -27.4302      2.00000
      6     -27.4302      2.00000
      7     -27.4185      2.00000
      8     -27.4185      2.00000
      9     -10.9057      2.00000
     10     -10.9057      2.00000
     11     -10.7953      2.00000
     12     -10.7953      2.00000
     13     -10.6958      2.00000
     14     -10.6958      2.00000
     15     -10.4864      2.00000
     16     -10.4864      2.00000
     17     -10.3618      2.00000
     18     -10.3618      2.00000
     19     -10.2724      2.00000
     20     -10.2724      2.00000
     21     -10.2377      2.00000
     22     -10.2377      2.00000
     23     -10.2187      2.00000
     24     -10.2187      2.00000
     25     -10.1591      2.00000
     26     -10.1591      2.00000
     27     -10.1538      2.00000
     28     -10.1538      2.00000
     29     -10.1402      2.00000
     30     -10.1402      2.00000
     31     -10.1058      2.00000
     32     -10.1058      2.00000
     33      -5.9736      2.00000
     34      -5.9736      2.00000
     35      -5.3392      2.00000
     36      -5.3392      2.00000
     37      -5.1591      2.00000
     38      -5.1591      2.00000
     39      -5.0215      2.00000
     40      -5.0215      2.00000
     41      -4.7638      2.00000
     42      -4.7638      2.00000
     43      -4.6172      2.00000
     44      -4.6172      2.00000
     45       2.0250      2.00000
     46       2.0250      2.00000
     47       2.5721      2.00000
     48       2.5721      2.00000
     49       2.9739      2.00000
     50       2.9739      2.00000
     51       3.1322      2.00000
     52       3.1322      2.00000
     53       3.2812      2.00000
     54       3.2812      2.00000
     55       3.2934      2.00000
     56       3.2934      2.00000
     57       3.4598      2.00000
     58       3.4598      2.00000
     59       3.6230      2.00000
     60       3.6230      2.00000
     61       3.8518      2.00000
     62       3.8518      2.00000
     63       3.9193      2.00000
     64       3.9193      2.00000
     65       4.2563      2.00000
     66       4.2563      2.00000
     67       4.4904      2.00000
     68       4.4904      2.00000
     69       4.6644      2.00000
     70       4.6644      2.00000
     71       4.6918      2.00000
     72       4.6918      2.00000
     73       4.9208      2.00000
     74       4.9208      2.00000
     75       5.1622      2.00000
     76       5.1622      2.00000
     77       5.2831      2.00000
     78       5.2831      2.00000
     79       5.6901      2.00000
     80       5.6901      2.00000
     81       7.0064      2.01384
     82       7.0064      2.01384
     83       7.3720      1.35606
     84       7.3720      1.35604
     85       7.4346      0.83661
     86       7.4346      0.83656
     87       7.4917      0.40164
     88       7.4917      0.40163
     89       7.5290      0.18839
     90       7.5290      0.18837
     91       7.5545      0.08252
     92       7.5545      0.08251
     93       7.5689      0.03673
     94       7.5689      0.03673
     95       7.5910     -0.01529
     96       7.5910     -0.01529
     97       7.6033     -0.03572
     98       7.6033     -0.03572
     99       7.6093     -0.04366
    100       7.6093     -0.04366
    101       7.6231     -0.05755
    102       7.6231     -0.05755
    103       7.6639     -0.07081
    104       7.6639     -0.07081

 k-point    22 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4786      2.00000
      2     -27.4786      2.00000
      3     -27.4545      2.00000
      4     -27.4545      2.00000
      5     -27.4261      2.00000
      6     -27.4261      2.00000
      7     -27.4153      2.00000
      8     -27.4153      2.00000
      9     -10.8650      2.00000
     10     -10.8650      2.00000
     11     -10.7597      2.00000
     12     -10.7597      2.00000
     13     -10.6833      2.00000
     14     -10.6833      2.00000
     15     -10.4798      2.00000
     16     -10.4798      2.00000
     17     -10.4117      2.00000
     18     -10.4117      2.00000
     19     -10.3177      2.00000
     20     -10.3177      2.00000
     21     -10.2632      2.00000
     22     -10.2632      2.00000
     23     -10.2262      2.00000
     24     -10.2262      2.00000
     25     -10.2199      2.00000
     26     -10.2198      2.00000
     27     -10.2089      2.00000
     28     -10.2089      2.00000
     29     -10.1784      2.00000
     30     -10.1784      2.00000
     31     -10.1542      2.00000
     32     -10.1542      2.00000
     33      -5.8293      2.00000
     34      -5.8293      2.00000
     35      -5.2700      2.00000
     36      -5.2699      2.00000
     37      -5.1251      2.00000
     38      -5.1251      2.00000
     39      -5.0188      2.00000
     40      -5.0188      2.00000
     41      -4.8422      2.00000
     42      -4.8422      2.00000
     43      -4.7039      2.00000
     44      -4.7039      2.00000
     45       2.1620      2.00000
     46       2.1620      2.00000
     47       2.5225      2.00000
     48       2.5225      2.00000
     49       2.9607      2.00000
     50       2.9607      2.00000
     51       3.0563      2.00000
     52       3.0563      2.00000
     53       3.1410      2.00000
     54       3.1410      2.00000
     55       3.3834      2.00000
     56       3.3834      2.00000
     57       3.5174      2.00000
     58       3.5174      2.00000
     59       3.5937      2.00000
     60       3.5937      2.00000
     61       3.8258      2.00000
     62       3.8258      2.00000
     63       4.0078      2.00000
     64       4.0078      2.00000
     65       4.1539      2.00000
     66       4.1539      2.00000
     67       4.4742      2.00000
     68       4.4742      2.00000
     69       4.5759      2.00000
     70       4.5759      2.00000
     71       4.7607      2.00000
     72       4.7607      2.00000
     73       4.8505      2.00000
     74       4.8505      2.00000
     75       5.0365      2.00000
     76       5.0365      2.00000
     77       5.3506      2.00000
     78       5.3506      2.00000
     79       5.6203      2.00000
     80       5.6203      2.00000
     81       7.1191      2.05705
     82       7.1191      2.05705
     83       7.3982      1.14273
     84       7.3982      1.14271
     85       7.4581      0.64545
     86       7.4581      0.64542
     87       7.4760      0.51081
     88       7.4760      0.51081
     89       7.5250      0.20821
     90       7.5250      0.20820
     91       7.5461      0.11396
     92       7.5461      0.11395
     93       7.5651      0.04777
     94       7.5651      0.04777
     95       7.5833      0.00044
     96       7.5833      0.00044
     97       7.5958     -0.02397
     98       7.5958     -0.02397
     99       7.6138     -0.04884
    100       7.6138     -0.04884
    101       7.6262     -0.05993
    102       7.6262     -0.05993
    103       7.6553     -0.07073
    104       7.6553     -0.07073

 k-point    23 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4679      2.00000
      2     -27.4679      2.00000
      3     -27.4452      2.00000
      4     -27.4452      2.00000
      5     -27.4160      2.00000
      6     -27.4160      2.00000
      7     -27.4076      2.00000
      8     -27.4076      2.00000
      9     -10.7652      2.00000
     10     -10.7652      2.00000
     11     -10.7277      2.00000
     12     -10.7277      2.00000
     13     -10.6762      2.00000
     14     -10.6762      2.00000
     15     -10.6004      2.00000
     16     -10.6004      2.00000
     17     -10.5024      2.00000
     18     -10.5024      2.00000
     19     -10.4405      2.00000
     20     -10.4405      2.00000
     21     -10.3801      2.00000
     22     -10.3801      2.00000
     23     -10.3299      2.00000
     24     -10.3299      2.00000
     25     -10.2642      2.00000
     26     -10.2642      2.00000
     27     -10.2278      2.00000
     28     -10.2278      2.00000
     29     -10.1992      2.00000
     30     -10.1992      2.00000
     31     -10.1487      2.00000
     32     -10.1487      2.00000
     33      -5.5368      2.00000
     34      -5.5368      2.00000
     35      -5.2664      2.00000
     36      -5.2664      2.00000
     37      -5.0943      2.00000
     38      -5.0943      2.00000
     39      -5.0117      2.00000
     40      -5.0117      2.00000
     41      -4.8967      2.00000
     42      -4.8967      2.00000
     43      -4.8477      2.00000
     44      -4.8477      2.00000
     45       2.3785      2.00000
     46       2.3785      2.00000
     47       2.4985      2.00000
     48       2.4985      2.00000
     49       2.6779      2.00000
     50       2.6779      2.00000
     51       3.0009      2.00000
     52       3.0009      2.00000
     53       3.1545      2.00000
     54       3.1545      2.00000
     55       3.3292      2.00000
     56       3.3292      2.00000
     57       3.5275      2.00000
     58       3.5275      2.00000
     59       3.6545      2.00000
     60       3.6545      2.00000
     61       3.8444      2.00000
     62       3.8445      2.00000
     63       3.9205      2.00000
     64       3.9205      2.00000
     65       4.1680      2.00000
     66       4.1680      2.00000
     67       4.4428      2.00000
     68       4.4428      2.00000
     69       4.5134      2.00000
     70       4.5134      2.00000
     71       4.6871      2.00000
     72       4.6871      2.00000
     73       4.7563      2.00000
     74       4.7563      2.00000
     75       5.0354      2.00000
     76       5.0354      2.00000
     77       5.2866      2.00000
     78       5.2866      2.00000
     79       5.4798      2.00000
     80       5.4798      2.00000
     81       7.2995      1.82027
     82       7.2995      1.82027
     83       7.4190      0.96734
     84       7.4190      0.96733
     85       7.4644      0.59686
     86       7.4644      0.59685
     87       7.5021      0.33552
     88       7.5021      0.33552
     89       7.5156      0.25746
     90       7.5156      0.25745
     91       7.5314      0.17694
     92       7.5314      0.17694
     93       7.5516      0.09299
     94       7.5516      0.09298
     95       7.5738      0.02344
     96       7.5738      0.02344
     97       7.5958     -0.02383
     98       7.5958     -0.02384
     99       7.6202     -0.05508
    100       7.6202     -0.05509
    101       7.6391     -0.06700
    102       7.6391     -0.06701
    103       7.6481     -0.06972
    104       7.6496     -0.07001

 k-point    24 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4571      2.00000
      2     -27.4571      2.00000
      3     -27.4355      2.00000
      4     -27.4355      2.00000
      5     -27.4050      2.00000
      6     -27.4050      2.00000
      7     -27.4004      2.00000
      8     -27.4004      2.00000
      9     -10.9121      2.00000
     10     -10.9121      2.00000
     11     -10.7744      2.00000
     12     -10.7744      2.00000
     13     -10.7318      2.00000
     14     -10.7318      2.00000
     15     -10.6180      2.00000
     16     -10.6180      2.00000
     17     -10.5455      2.00000
     18     -10.5455      2.00000
     19     -10.4960      2.00000
     20     -10.4960      2.00000
     21     -10.4382      2.00000
     22     -10.4382      2.00000
     23     -10.3234      2.00000
     24     -10.3234      2.00000
     25     -10.2678      2.00000
     26     -10.2678      2.00000
     27     -10.2392      2.00000
     28     -10.2392      2.00000
     29     -10.1861      2.00000
     30     -10.1861      2.00000
     31     -10.1369      2.00000
     32     -10.1369      2.00000
     33      -5.5278      2.00000
     34      -5.5278      2.00000
     35      -5.3242      2.00000
     36      -5.3242      2.00000
     37      -5.1660      2.00000
     38      -5.1660      2.00000
     39      -5.0149      2.00000
     40      -5.0149      2.00000
     41      -4.8329      2.00000
     42      -4.8329      2.00000
     43      -4.7330      2.00000
     44      -4.7330      2.00000
     45       2.2841      2.00000
     46       2.2841      2.00000
     47       2.4723      2.00000
     48       2.4723      2.00000
     49       2.7425      2.00000
     50       2.7425      2.00000
     51       2.8640      2.00000
     52       2.8640      2.00000
     53       3.0209      2.00000
     54       3.0209      2.00000
     55       3.2840      2.00000
     56       3.2840      2.00000
     57       3.4633      2.00000
     58       3.4633      2.00000
     59       3.6741      2.00000
     60       3.6741      2.00000
     61       3.9170      2.00000
     62       3.9170      2.00000
     63       3.9854      2.00000
     64       3.9854      2.00000
     65       4.2354      2.00000
     66       4.2354      2.00000
     67       4.3265      2.00000
     68       4.3265      2.00000
     69       4.5191      2.00000
     70       4.5191      2.00000
     71       4.6951      2.00000
     72       4.6951      2.00000
     73       4.7947      2.00000
     74       4.7947      2.00000
     75       4.9857      2.00000
     76       4.9857      2.00000
     77       5.1156      2.00000
     78       5.1156      2.00000
     79       5.4114      2.00000
     80       5.4114      2.00000
     81       7.3606      1.44325
     82       7.3606      1.44325
     83       7.4327      0.85241
     84       7.4327      0.85240
     85       7.4754      0.51468
     86       7.4754      0.51465
     87       7.4955      0.37699
     88       7.4955      0.37699
     89       7.5240      0.21340
     90       7.5240      0.21339
     91       7.5414      0.13293
     92       7.5414      0.13292
     93       7.5522      0.09089
     94       7.5522      0.09089
     95       7.5717      0.02894
     96       7.5717      0.02894
     97       7.6178     -0.05292
     98       7.6178     -0.05292
     99       7.6289     -0.06171
    100       7.6289     -0.06171
    101       7.6477     -0.06964
    102       7.6477     -0.06964
    103       7.6556     -0.07075
    104       7.6556     -0.07075

 k-point    25 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4527      2.00000
      2     -27.4527      2.00000
      3     -27.4315      2.00000
      4     -27.4315      2.00000
      5     -27.3994      2.00000
      6     -27.3994      2.00000
      7     -27.3986      2.00000
      8     -27.3986      2.00000
      9     -10.9966      2.00000
     10     -10.9966      2.00000
     11     -10.8434      2.00000
     12     -10.8434      2.00000
     13     -10.7799      2.00000
     14     -10.7799      2.00000
     15     -10.6495      2.00000
     16     -10.6495      2.00000
     17     -10.5226      2.00000
     18     -10.5226      2.00000
     19     -10.4599      2.00000
     20     -10.4599      2.00000
     21     -10.4094      2.00000
     22     -10.4094      2.00000
     23     -10.3086      2.00000
     24     -10.3086      2.00000
     25     -10.2877      2.00000
     26     -10.2877      2.00000
     27     -10.2460      2.00000
     28     -10.2460      2.00000
     29     -10.1819      2.00000
     30     -10.1819      2.00000
     31     -10.1301      2.00000
     32     -10.1301      2.00000
     33      -5.6040      2.00000
     34      -5.6040      2.00000
     35      -5.3622      2.00000
     36      -5.3622      2.00000
     37      -5.2554      2.00000
     38      -5.2554      2.00000
     39      -4.9098      2.00000
     40      -4.9098      2.00000
     41      -4.7503      2.00000
     42      -4.7503      2.00000
     43      -4.7143      2.00000
     44      -4.7143      2.00000
     45       2.2887      2.00000
     46       2.2887      2.00000
     47       2.4062      2.00000
     48       2.4062      2.00000
     49       2.6388      2.00000
     50       2.6388      2.00000
     51       2.8053      2.00000
     52       2.8053      2.00000
     53       3.0813      2.00000
     54       3.0813      2.00000
     55       3.2465      2.00000
     56       3.2465      2.00000
     57       3.3902      2.00000
     58       3.3902      2.00000
     59       3.7390      2.00000
     60       3.7390      2.00000
     61       3.9961      2.00000
     62       3.9961      2.00000
     63       4.0112      2.00000
     64       4.0112      2.00000
     65       4.2403      2.00000
     66       4.2403      2.00000
     67       4.3128      2.00000
     68       4.3128      2.00000
     69       4.5188      2.00000
     70       4.5188      2.00000
     71       4.6150      2.00000
     72       4.6150      2.00000
     73       4.8423      2.00000
     74       4.8423      2.00000
     75       4.9088      2.00000
     76       4.9088      2.00000
     77       5.2052      2.00000
     78       5.2052      2.00000
     79       5.3210      2.00000
     80       5.3210      2.00000
     81       7.3721      1.35521
     82       7.3721      1.35519
     83       7.4059      1.07848
     84       7.4059      1.07844
     85       7.4998      0.35014
     86       7.4998      0.35013
     87       7.5010      0.34214
     88       7.5010      0.34212
     89       7.5253      0.20676
     90       7.5253      0.20675
     91       7.5393      0.14188
     92       7.5393      0.14187
     93       7.5540      0.08440
     94       7.5540      0.08440
     95       7.5759      0.01798
     96       7.5759      0.01797
     97       7.6306     -0.06277
     98       7.6306     -0.06277
     99       7.6475     -0.06957
    100       7.6475     -0.06957
    101       7.6536     -0.07057
    102       7.6536     -0.07058
    103       7.6708     -0.07009
    104       7.6714     -0.07001

 k-point    26 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4721      2.00000
      2     -27.4721      2.00000
      3     -27.4690      2.00000
      4     -27.4690      2.00000
      5     -27.4284      2.00000
      6     -27.4284      2.00000
      7     -27.4210      2.00000
      8     -27.4210      2.00000
      9     -10.8722      2.00000
     10     -10.8722      2.00000
     11     -10.7860      2.00000
     12     -10.7860      2.00000
     13     -10.6083      2.00000
     14     -10.6083      2.00000
     15     -10.5580      2.00000
     16     -10.5580      2.00000
     17     -10.4296      2.00000
     18     -10.4296      2.00000
     19     -10.2545      2.00000
     20     -10.2545      2.00000
     21     -10.2385      2.00000
     22     -10.2385      2.00000
     23     -10.1928      2.00000
     24     -10.1928      2.00000
     25     -10.1899      2.00000
     26     -10.1899      2.00000
     27     -10.1766      2.00000
     28     -10.1766      2.00000
     29     -10.1377      2.00000
     30     -10.1377      2.00000
     31     -10.1120      2.00000
     32     -10.1120      2.00000
     33      -5.6539      2.00000
     34      -5.6539      2.00000
     35      -5.5234      2.00000
     36      -5.5234      2.00000
     37      -5.1936      2.00000
     38      -5.1936      2.00000
     39      -5.0671      2.00000
     40      -5.0671      2.00000
     41      -4.7915      2.00000
     42      -4.7915      2.00000
     43      -4.6553      2.00000
     44      -4.6553      2.00000
     45       2.3243      2.00000
     46       2.3243      2.00000
     47       2.5034      2.00000
     48       2.5034      2.00000
     49       2.8065      2.00000
     50       2.8065      2.00000
     51       3.2161      2.00000
     52       3.2161      2.00000
     53       3.3252      2.00000
     54       3.3252      2.00000
     55       3.3378      2.00000
     56       3.3378      2.00000
     57       3.4085      2.00000
     58       3.4085      2.00000
     59       3.5700      2.00000
     60       3.5700      2.00000
     61       3.7695      2.00000
     62       3.7695      2.00000
     63       3.8655      2.00000
     64       3.8655      2.00000
     65       4.1889      2.00000
     66       4.1889      2.00000
     67       4.2546      2.00000
     68       4.2546      2.00000
     69       4.6527      2.00000
     70       4.6527      2.00000
     71       4.7967      2.00000
     72       4.7967      2.00000
     73       5.0359      2.00000
     74       5.0359      2.00000
     75       5.2702      2.00000
     76       5.2702      2.00000
     77       5.3917      2.00000
     78       5.3917      2.00000
     79       5.5353      2.00000
     80       5.5353      2.00000
     81       7.1883      2.06808
     82       7.1883      2.06808
     83       7.3633      1.42321
     84       7.3633      1.42321
     85       7.4736      0.52805
     86       7.4736      0.52805
     87       7.4747      0.52035
     88       7.4747      0.52034
     89       7.5034      0.32792
     90       7.5034      0.32792
     91       7.5255      0.20550
     92       7.5255      0.20549
     93       7.5862     -0.00563
     94       7.5862     -0.00563
     95       7.5868     -0.00701
     96       7.5868     -0.00702
     97       7.6061     -0.03958
     98       7.6061     -0.03958
     99       7.6077     -0.04162
    100       7.6077     -0.04162
    101       7.6303     -0.06260
    102       7.6303     -0.06260
    103       7.6785     -0.06861
    104       7.6785     -0.06861

 k-point    27 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4680      2.00000
      2     -27.4680      2.00000
      3     -27.4650      2.00000
      4     -27.4650      2.00000
      5     -27.4244      2.00000
      6     -27.4244      2.00000
      7     -27.4177      2.00000
      8     -27.4177      2.00000
      9     -10.8336      2.00000
     10     -10.8336      2.00000
     11     -10.7572      2.00000
     12     -10.7572      2.00000
     13     -10.6004      2.00000
     14     -10.6004      2.00000
     15     -10.5713      2.00000
     16     -10.5713      2.00000
     17     -10.4190      2.00000
     18     -10.4190      2.00000
     19     -10.2968      2.00000
     20     -10.2968      2.00000
     21     -10.2690      2.00000
     22     -10.2690      2.00000
     23     -10.2535      2.00000
     24     -10.2535      2.00000
     25     -10.2234      2.00000
     26     -10.2234      2.00000
     27     -10.1971      2.00000
     28     -10.1971      2.00000
     29     -10.1875      2.00000
     30     -10.1875      2.00000
     31     -10.1770      2.00000
     32     -10.1770      2.00000
     33      -5.5741      2.00000
     34      -5.5741      2.00000
     35      -5.4320      2.00000
     36      -5.4320      2.00000
     37      -5.1343      2.00000
     38      -5.1343      2.00000
     39      -5.0437      2.00000
     40      -5.0437      2.00000
     41      -4.8697      2.00000
     42      -4.8697      2.00000
     43      -4.7356      2.00000
     44      -4.7356      2.00000
     45       2.3137      2.00000
     46       2.3137      2.00000
     47       2.5028      2.00000
     48       2.5028      2.00000
     49       2.7874      2.00000
     50       2.7874      2.00000
     51       3.0489      2.00000
     52       3.0489      2.00000
     53       3.2645      2.00000
     54       3.2645      2.00000
     55       3.3990      2.00000
     56       3.3990      2.00000
     57       3.4179      2.00000
     58       3.4179      2.00000
     59       3.5711      2.00000
     60       3.5711      2.00000
     61       3.8633      2.00000
     62       3.8633      2.00000
     63       3.8697      2.00000
     64       3.8697      2.00000
     65       4.0096      2.00000
     66       4.0096      2.00000
     67       4.4868      2.00000
     68       4.4868      2.00000
     69       4.7971      2.00000
     70       4.7971      2.00000
     71       4.8571      2.00000
     72       4.8571      2.00000
     73       4.8641      2.00000
     74       4.8641      2.00000
     75       5.0246      2.00000
     76       5.0246      2.00000
     77       5.3257      2.00000
     78       5.3257      2.00000
     79       5.6004      2.00000
     80       5.6004      2.00000
     81       7.2431      2.00781
     82       7.2431      2.00780
     83       7.4029      1.10385
     84       7.4029      1.10384
     85       7.4677      0.57152
     86       7.4677      0.57152
     87       7.4787      0.49101
     88       7.4787      0.49101
     89       7.5031      0.32933
     90       7.5031      0.32933
     91       7.5290      0.18847
     92       7.5290      0.18846
     93       7.5701      0.03330
     94       7.5701      0.03329
     95       7.5900     -0.01327
     96       7.5900     -0.01327
     97       7.6077     -0.04168
     98       7.6077     -0.04168
     99       7.6088     -0.04298
    100       7.6088     -0.04298
    101       7.6302     -0.06257
    102       7.6302     -0.06257
    103       7.6542     -0.07064
    104       7.6542     -0.07064

 k-point    28 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4575      2.00000
      2     -27.4575      2.00000
      3     -27.4553      2.00000
      4     -27.4553      2.00000
      5     -27.4145      2.00000
      6     -27.4145      2.00000
      7     -27.4094      2.00000
      8     -27.4094      2.00000
      9     -10.7417      2.00000
     10     -10.7417      2.00000
     11     -10.7259      2.00000
     12     -10.7259      2.00000
     13     -10.6625      2.00000
     14     -10.6625      2.00000
     15     -10.6443      2.00000
     16     -10.6443      2.00000
     17     -10.4338      2.00000
     18     -10.4338      2.00000
     19     -10.4239      2.00000
     20     -10.4239      2.00000
     21     -10.3765      2.00000
     22     -10.3765      2.00000
     23     -10.3723      2.00000
     24     -10.3723      2.00000
     25     -10.2845      2.00000
     26     -10.2845      2.00000
     27     -10.2427      2.00000
     28     -10.2427      2.00000
     29     -10.1964      2.00000
     30     -10.1964      2.00000
     31     -10.1663      2.00000
     32     -10.1663      2.00000
     33      -5.4556      2.00000
     34      -5.4556      2.00000
     35      -5.2969      2.00000
     36      -5.2969      2.00000
     37      -5.0749      2.00000
     38      -5.0749      2.00000
     39      -5.0066      2.00000
     40      -5.0066      2.00000
     41      -4.9225      2.00000
     42      -4.9225      2.00000
     43      -4.8817      2.00000
     44      -4.8817      2.00000
     45       2.2930      2.00000
     46       2.2930      2.00000
     47       2.4451      2.00000
     48       2.4451      2.00000
     49       2.6572      2.00000
     50       2.6572      2.00000
     51       2.9940      2.00000
     52       2.9940      2.00000
     53       3.1520      2.00000
     54       3.1520      2.00000
     55       3.3615      2.00000
     56       3.3615      2.00000
     57       3.4612      2.00000
     58       3.4612      2.00000
     59       3.6333      2.00000
     60       3.6333      2.00000
     61       3.8258      2.00000
     62       3.8258      2.00000
     63       3.8851      2.00000
     64       3.8851      2.00000
     65       4.1747      2.00000
     66       4.1747      2.00000
     67       4.5071      2.00000
     68       4.5071      2.00000
     69       4.5888      2.00000
     70       4.5888      2.00000
     71       4.8320      2.00000
     72       4.8320      2.00000
     73       4.8913      2.00000
     74       4.8913      2.00000
     75       4.9551      2.00000
     76       4.9551      2.00000
     77       5.1582      2.00000
     78       5.1582      2.00000
     79       5.6192      2.00000
     80       5.6192      2.00000
     81       7.3059      1.78893
     82       7.3059      1.78892
     83       7.4510      0.70199
     84       7.4510      0.70198
     85       7.4536      0.68087
     86       7.4536      0.68086
     87       7.4818      0.46927
     88       7.4818      0.46927
     89       7.5331      0.16912
     90       7.5331      0.16912
     91       7.5348      0.16172
     92       7.5348      0.16172
     93       7.5577      0.07148
     94       7.5577      0.07148
     95       7.5930     -0.01898
     96       7.5930     -0.01898
     97       7.6002     -0.03109
     98       7.6002     -0.03109
     99       7.6029     -0.03510
    100       7.6029     -0.03510
    101       7.6345     -0.06496
    102       7.6345     -0.06496
    103       7.6373     -0.06625
    104       7.6373     -0.06625

 k-point    29 :       0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4469      2.00000
      2     -27.4469      2.00000
      3     -27.4457      2.00000
      4     -27.4457      2.00000
      5     -27.4043      2.00000
      6     -27.4043      2.00000
      7     -27.4014      2.00000
      8     -27.4014      2.00000
      9     -10.8628      2.00000
     10     -10.8628      2.00000
     11     -10.8413      2.00000
     12     -10.8413      2.00000
     13     -10.6988      2.00000
     14     -10.6988      2.00000
     15     -10.6825      2.00000
     16     -10.6825      2.00000
     17     -10.5116      2.00000
     18     -10.5116      2.00000
     19     -10.4760      2.00000
     20     -10.4760      2.00000
     21     -10.3669      2.00000
     22     -10.3669      2.00000
     23     -10.3580      2.00000
     24     -10.3580      2.00000
     25     -10.2762      2.00000
     26     -10.2762      2.00000
     27     -10.2589      2.00000
     28     -10.2589      2.00000
     29     -10.1780      2.00000
     30     -10.1780      2.00000
     31     -10.1619      2.00000
     32     -10.1619      2.00000
     33      -5.4489      2.00000
     34      -5.4489      2.00000
     35      -5.3929      2.00000
     36      -5.3929      2.00000
     37      -5.1170      2.00000
     38      -5.1170      2.00000
     39      -5.0965      2.00000
     40      -5.0965      2.00000
     41      -4.7760      2.00000
     42      -4.7760      2.00000
     43      -4.7513      2.00000
     44      -4.7513      2.00000
     45       2.3405      2.00000
     46       2.3405      2.00000
     47       2.3447      2.00000
     48       2.3447      2.00000
     49       2.5776      2.00000
     50       2.5776      2.00000
     51       2.9366      2.00000
     52       2.9366      2.00000
     53       3.1238      2.00000
     54       3.1238      2.00000
     55       3.2505      2.00000
     56       3.2505      2.00000
     57       3.3418      2.00000
     58       3.3418      2.00000
     59       3.6240      2.00000
     60       3.6240      2.00000
     61       3.9089      2.00000
     62       3.9089      2.00000
     63       3.9179      2.00000
     64       3.9179      2.00000
     65       4.2996      2.00000
     66       4.2996      2.00000
     67       4.4182      2.00000
     68       4.4182      2.00000
     69       4.4494      2.00000
     70       4.4494      2.00000
     71       4.6526      2.00000
     72       4.6526      2.00000
     73       4.9317      2.00000
     74       4.9317      2.00000
     75       4.9398      2.00000
     76       4.9398      2.00000
     77       5.2206      2.00000
     78       5.2206      2.00000
     79       5.5869      2.00000
     80       5.5869      2.00000
     81       7.3278      1.66656
     82       7.3278      1.66655
     83       7.4337      0.84340
     84       7.4337      0.84340
     85       7.4888      0.42124
     86       7.4888      0.42124
     87       7.4924      0.39700
     88       7.4924      0.39700
     89       7.5366      0.15361
     90       7.5366      0.15361
     91       7.5430      0.12625
     92       7.5430      0.12624
     93       7.5662      0.04467
     94       7.5662      0.04465
     95       7.5731      0.02533
     96       7.5731      0.02532
     97       7.6148     -0.04984
     98       7.6148     -0.04986
     99       7.6183     -0.05339
    100       7.6185     -0.05352
    101       7.6499     -0.07006
    102       7.6515     -0.07032
    103       7.6580     -0.07088
    104       7.6609     -0.07091

 k-point    30 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4421      2.00000
      2     -27.4421      2.00000
      3     -27.4421      2.00000
      4     -27.4421      2.00000
      5     -27.3991      2.00000
      6     -27.3991      2.00000
      7     -27.3991      2.00000
      8     -27.3990      2.00000
      9     -10.9265      2.00000
     10     -10.9265      2.00000
     11     -10.9265      2.00000
     12     -10.9265      2.00000
     13     -10.7345      2.00000
     14     -10.7345      2.00000
     15     -10.7345      2.00000
     16     -10.7345      2.00000
     17     -10.4664      2.00000
     18     -10.4664      2.00000
     19     -10.4664      2.00000
     20     -10.4664      2.00000
     21     -10.3451      2.00000
     22     -10.3451      2.00000
     23     -10.3451      2.00000
     24     -10.3451      2.00000
     25     -10.2704      2.00000
     26     -10.2704      2.00000
     27     -10.2704      2.00000
     28     -10.2704      2.00000
     29     -10.1662      2.00000
     30     -10.1662      2.00000
     31     -10.1662      2.00000
     32     -10.1662      2.00000
     33      -5.4763      2.00000
     34      -5.4763      2.00000
     35      -5.4763      2.00000
     36      -5.4763      2.00000
     37      -5.1307      2.00000
     38      -5.1307      2.00000
     39      -5.1307      2.00000
     40      -5.1307      2.00000
     41      -4.6850      2.00000
     42      -4.6850      2.00000
     43      -4.6849      2.00000
     44      -4.6849      2.00000
     45       2.3164      2.00000
     46       2.3164      2.00000
     47       2.3164      2.00000
     48       2.3164      2.00000
     49       2.8411      2.00000
     50       2.8411      2.00000
     51       2.8411      2.00000
     52       2.8411      2.00000
     53       2.9650      2.00000
     54       2.9650      2.00000
     55       2.9650      2.00000
     56       2.9650      2.00000
     57       3.5503      2.00000
     58       3.5503      2.00000
     59       3.5503      2.00000
     60       3.5504      2.00000
     61       3.9769      2.00000
     62       3.9769      2.00000
     63       3.9769      2.00000
     64       3.9769      2.00000
     65       4.1990      2.00000
     66       4.1990      2.00000
     67       4.1990      2.00000
     68       4.1990      2.00000
     69       4.6246      2.00000
     70       4.6246      2.00000
     71       4.6246      2.00000
     72       4.6246      2.00000
     73       4.8867      2.00000
     74       4.8867      2.00000
     75       4.8867      2.00000
     76       4.8867      2.00000
     77       5.4495      2.00000
     78       5.4495      2.00000
     79       5.4495      2.00000
     80       5.4495      2.00000
     81       7.3801      1.29181
     82       7.3801      1.29180
     83       7.3801      1.29177
     84       7.3801      1.29176
     85       7.5015      0.33948
     86       7.5015      0.33946
     87       7.5015      0.33946
     88       7.5015      0.33945
     89       7.5372      0.15087
     90       7.5372      0.15086
     91       7.5372      0.15086
     92       7.5372      0.15085
     93       7.5685      0.03789
     94       7.5685      0.03788
     95       7.5685      0.03788
     96       7.5685      0.03787
     97       7.6357     -0.06554
     98       7.6357     -0.06555
     99       7.6357     -0.06555
    100       7.6358     -0.06556
    101       7.6694     -0.07030
    102       7.6694     -0.07029
    103       7.6695     -0.07028
    104       7.6704     -0.07016


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


 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
 23.270 -17.216   0.022   0.003  -0.000  -0.013  -0.003   0.000
-17.216   8.630  -0.011  -0.001   0.000   0.008   0.001   0.000
  0.022  -0.011  12.068   0.000  -0.000  -5.956  -0.001   0.000
  0.003  -0.001   0.000  12.072  -0.000  -0.001  -5.964   0.000
 -0.000   0.000  -0.000  -0.000  12.078   0.000   0.000  -5.965
 -0.013   0.008  -5.956  -0.001   0.000  14.237   0.001   0.000
 -0.003   0.001  -0.001  -5.964   0.000   0.001  14.247   0.000
  0.000   0.000   0.000   0.000  -5.965   0.000   0.000  14.246
 -0.000   0.000   0.000   0.000   0.007   0.000   0.000  -0.004
  0.000   0.000   0.000   0.008   0.000  -0.001  -0.004   0.000
  0.000   0.000  -0.003   0.003   0.000   0.002  -0.002  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.004  -0.001  -0.006  -0.000  -0.000   0.003   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.015   0.000  -0.000   0.008
 -0.000  -0.000  -0.001  -0.015  -0.000   0.001   0.008  -0.000
 -0.002  -0.001   0.006  -0.006  -0.000  -0.003   0.003  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.007   0.002   0.012   0.000   0.000  -0.006  -0.000   0.000
 -0.002   0.001  -0.001   0.003   0.000   0.001  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.006  -0.000  -0.000  -0.002
 -0.000   0.000   0.002   0.000   0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004  -0.000   0.001  -0.005   0.000
 -0.000   0.000   0.000   0.000   0.002  -0.000  -0.000  -0.001
  0.002  -0.001   0.000  -0.002   0.000  -0.000   0.002  -0.000
  0.000   0.000  -0.000   0.000  -0.002   0.000  -0.000   0.001
 -0.002   0.001  -0.001   0.003   0.000   0.001  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.006  -0.000  -0.000  -0.002
 -0.000   0.000   0.002   0.000   0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004  -0.000   0.001  -0.005   0.000
  0.000  -0.000   0.000   0.000   0.002  -0.000  -0.000  -0.001
  0.002  -0.001   0.000  -0.002   0.000  -0.000   0.002  -0.000
 -0.000  -0.000  -0.000   0.000  -0.002   0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.962  -0.108   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.001
 -0.108   0.634  -0.000  -0.002  -0.000   0.001   0.001  -0.000   0.000   0.035   0.001   0.000   0.027   0.000   0.006   0.001
  0.001  -0.000   2.027   0.002   0.000  -0.019  -0.002  -0.000   0.000  -0.011   0.008   0.000  -0.021   0.000  -0.001   0.001
  0.000  -0.002   0.002   2.029   0.000  -0.002  -0.020   0.000  -0.000   0.007  -0.008  -0.000   0.014  -0.000  -0.001  -0.001
  0.000  -0.000   0.000   0.000   2.026   0.000   0.000  -0.018  -0.032   0.000   0.000   0.023  -0.000  -0.005   0.000   0.000
 -0.000   0.001  -0.019  -0.002   0.000   0.008   0.001  -0.000   0.000   0.005  -0.004   0.000   0.008  -0.000   0.001  -0.001
  0.000   0.001  -0.002  -0.020   0.000   0.001   0.008   0.000  -0.000  -0.004   0.002  -0.000  -0.005   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.018  -0.000   0.000   0.008   0.011  -0.000   0.000  -0.008   0.000   0.002   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.032   0.000  -0.000   0.011   0.425   0.000   0.000   0.176  -0.000   0.066  -0.000  -0.000
 -0.002   0.035  -0.011   0.007   0.000   0.005  -0.004   0.000   0.000   0.389  -0.084   0.000   0.081   0.000   0.060  -0.015
 -0.001   0.001   0.008  -0.008   0.000  -0.004   0.002   0.000   0.000  -0.084   0.435  -0.000  -0.002  -0.000  -0.015   0.065
 -0.000   0.000   0.000  -0.000   0.023   0.000   0.000  -0.008   0.176   0.000   0.000   0.425  -0.000   0.031   0.000   0.000
  0.001   0.027  -0.021   0.014  -0.000   0.008  -0.005   0.000  -0.000   0.081  -0.002  -0.000   0.378   0.000   0.016   0.001
  0.000   0.000   0.000  -0.000  -0.005  -0.000   0.000   0.002   0.066   0.000  -0.000   0.031   0.000   0.011   0.000   0.000
  0.000   0.006  -0.001  -0.001   0.000   0.001  -0.001   0.000  -0.000   0.060  -0.015   0.000   0.016   0.000   0.010  -0.003
  0.001   0.001   0.001  -0.001   0.000  -0.001   0.000   0.000  -0.000  -0.015   0.065   0.000   0.001   0.000  -0.003   0.010
  0.000   0.000  -0.000   0.000   0.003   0.000   0.000  -0.002   0.031   0.000  -0.000   0.067   0.000   0.006   0.000  -0.000
  0.001   0.004  -0.002   0.002   0.000   0.001  -0.001  -0.000   0.000   0.016   0.001   0.000   0.056   0.000   0.003   0.000
  0.021  -0.216   0.004   0.092   0.000  -0.015  -0.053  -0.000  -0.000  -0.011   0.346   0.000   0.240   0.000  -0.000   0.055
  0.000  -0.000   0.000   0.000   0.162  -0.000  -0.000  -0.088  -0.122   0.000   0.000   0.086   0.000  -0.017  -0.000   0.000
  0.003   0.104   0.006  -0.055   0.000  -0.000   0.033  -0.000   0.000   0.167   0.237   0.000   0.273   0.000   0.026   0.036
  0.009  -0.085  -0.083   0.007   0.000   0.043   0.001   0.000   0.000   0.167  -0.390   0.000  -0.153   0.000   0.023  -0.061
  0.000   0.000   0.000   0.000   0.039   0.000   0.000  -0.013   0.234   0.000   0.000   0.241   0.000   0.040   0.000  -0.000
 -0.012   0.175   0.068   0.001  -0.000  -0.044  -0.011   0.000   0.000   0.119  -0.014  -0.000   0.155  -0.000   0.019  -0.001
 -0.000  -0.000   0.000   0.000  -0.041   0.000   0.000   0.012   0.223  -0.000  -0.000   0.213  -0.000   0.035   0.000  -0.000
 -0.023   0.240  -0.012  -0.112   0.000   0.019   0.060   0.000  -0.000   0.046  -0.377  -0.000  -0.311  -0.000   0.003  -0.061
 -0.000   0.000   0.000  -0.000  -0.198   0.000  -0.000   0.100   0.178  -0.000   0.000  -0.121   0.000   0.023   0.000   0.000
 -0.002  -0.114  -0.004   0.069   0.000  -0.001  -0.038   0.000   0.000  -0.208  -0.289  -0.000  -0.292  -0.000  -0.031  -0.043
 -0.009   0.077   0.102  -0.011  -0.000  -0.049   0.000  -0.000   0.000  -0.206   0.428   0.000   0.175  -0.000  -0.028   0.069
  0.000   0.000   0.000  -0.000  -0.042   0.000   0.000   0.013  -0.261  -0.000   0.000  -0.284   0.000  -0.045   0.000  -0.000
  0.014  -0.199  -0.088  -0.008   0.000   0.051   0.013  -0.000   0.000  -0.145   0.010  -0.000  -0.171  -0.000  -0.022   0.001
  0.000   0.000  -0.000  -0.000   0.045   0.000  -0.000  -0.013  -0.267  -0.000   0.000  -0.241   0.000  -0.040  -0.000   0.000


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


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0660: real time      0.0660
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.6572: real time      0.6585
    STRESS:  cpu time      1.0772: real time      1.0789
    FORCOR:  cpu time      0.0070: real time      0.0070
    FORHAR:  cpu time      0.0020: real time      0.0020
    MIXING:  cpu time      0.0004: real time      0.0004
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   625.57434   625.57434   625.57434
  Ewald   -3476.31260 -3712.98589 -3620.28559     0.00000    -0.00002     0.00000
  Hartree   545.78645   443.91494   488.27617    -0.00000     0.00000    -0.00000
  E(xc)    -690.17106  -690.96540  -690.83475     0.00000     0.00000    -0.00000
  Local    -660.01560  -322.64125  -459.11666     0.00000     0.00001    -0.00000
  n-local  1396.15362  1397.97379  1397.40706    -0.48733    -0.00018    -0.00024
  augment  -370.84196  -368.81606  -368.00031    -0.00000    -0.00000     0.00000
  Kinetic  2629.85082  2628.11197  2627.01534     1.14913     0.00062     0.00069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02401     0.16642     0.03561     0.00000     0.00000     0.00000
  in kB       0.08403     0.58233     0.12459     0.00000     0.00000     0.00000
  external pressure =        0.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      457.89
      direct lattice vectors                 reciprocal lattice vectors
     4.012807220  0.000000000  0.000000000     0.249202103  0.000000000  0.000000000
    -0.000000000  7.423284603  0.000000000    -0.000000000  0.134711257  0.000000000
     0.000000000  0.000000000 15.371443492     0.000000000  0.000000000  0.065055699

  length of vectors
     4.012807220  7.423284603 15.371443492     0.249202103  0.134711257  0.065055699


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.109E-13 -.320E+02 -.821E+01   0.146E-13 0.308E+02 0.810E+01   0.245E-17 0.109E+01 0.107E+00   0.240E-13 -.180E-02 0.134E-02
   0.779E-13 0.320E+02 0.821E+01   -.304E-14 -.308E+02 -.810E+01   -.165E-17 -.109E+01 -.107E+00   -.191E-13 0.180E-02 -.134E-02
   -.154E-13 -.320E+02 0.821E+01   0.360E-13 0.308E+02 -.810E+01   0.213E-16 0.109E+01 -.107E+00   0.549E-13 -.180E-02 -.134E-02
   0.334E-13 0.320E+02 -.821E+01   -.895E-14 -.308E+02 0.810E+01   0.757E-17 -.109E+01 0.107E+00   -.473E-13 0.180E-02 0.134E-02
   -.178E-13 -.550E+00 -.115E+01   0.254E-13 0.150E+00 0.102E+01   -.253E-17 0.351E+00 0.100E+00   0.512E-14 0.116E-03 -.219E-02
   0.469E-13 0.550E+00 0.115E+01   -.805E-14 -.150E+00 -.102E+01   0.875E-18 -.351E+00 -.100E+00   -.711E-14 -.116E-03 0.219E-02
   0.247E-13 -.550E+00 0.115E+01   0.233E-13 0.150E+00 -.102E+01   -.190E-17 0.351E+00 -.100E+00   0.148E-13 0.116E-03 0.219E-02
   0.633E-13 0.550E+00 -.115E+01   0.337E-13 -.150E+00 0.102E+01   0.156E-17 -.351E+00 0.100E+00   -.303E-14 -.116E-03 -.219E-02
   -.526E-14 0.466E+01 -.131E+02   -.103E-13 -.417E+01 0.134E+02   0.276E-17 -.493E+00 -.277E+00   0.248E-14 -.780E-03 0.305E-02
   -.215E-13 -.466E+01 0.131E+02   0.124E-14 0.417E+01 -.134E+02   0.644E-18 0.493E+00 0.277E+00   -.611E-14 0.780E-03 -.305E-02
   -.976E-14 0.466E+01 0.131E+02   -.168E-13 -.417E+01 -.134E+02   -.909E-18 -.493E+00 0.277E+00   0.124E-13 -.780E-03 -.305E-02
   -.366E-13 -.466E+01 -.131E+02   -.133E-13 0.417E+01 0.134E+02   0.147E-17 0.493E+00 -.277E+00   -.215E-13 0.780E-03 0.305E-02
   -.788E-15 0.156E+02 0.768E+00   0.311E-13 -.161E+02 -.285E+00   -.390E-18 0.435E+00 -.517E+00   -.259E-14 -.473E-03 -.493E-02
   -.328E-13 -.156E+02 -.769E+00   -.902E-14 0.161E+02 0.285E+00   0.120E-18 -.435E+00 0.517E+00   -.388E-15 0.473E-03 0.493E-02
   -.768E-14 0.156E+02 -.769E+00   -.538E-15 -.161E+02 0.285E+00   -.768E-18 0.435E+00 0.517E+00   0.182E-14 -.473E-03 0.493E-02
   -.198E-13 -.156E+02 0.768E+00   -.144E-13 0.161E+02 -.285E+00   0.127E-17 -.435E+00 -.517E+00   0.123E-14 0.473E-03 -.493E-02
   -.217E-13 -.209E+02 -.915E+01   0.835E-14 0.200E+02 0.843E+01   -.394E-18 0.972E+00 0.712E+00   -.172E-13 0.175E-02 0.534E-02
   0.542E-14 0.209E+02 0.915E+01   -.707E-16 -.200E+02 -.843E+01   -.994E-18 -.972E+00 -.712E+00   0.131E-13 -.175E-02 -.534E-02
   -.157E-13 -.209E+02 0.915E+01   -.168E-13 0.200E+02 -.843E+01   -.401E-17 0.972E+00 -.712E+00   -.123E-13 0.175E-02 -.534E-02
   -.269E-13 0.209E+02 -.915E+01   -.920E-14 -.200E+02 0.843E+01   -.111E-16 -.972E+00 0.712E+00   0.412E-14 -.175E-02 0.534E-02
 -----------------------------------------------------------------------------------------------
   0.307E-13 0.265E-02 -.186E-02   0.631E-13 0.178E-13 -.112E-12   0.154E-16 -.444E-15 -.111E-15   -.271E-14 0.114E-07 -.131E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.00320      1.91996      0.65723         0.000000     -0.037326     -0.001909
      3.00961      5.50332     14.71421        -0.000000      0.037326      0.001909
      1.00320      5.63160      7.02849         0.000000     -0.037326      0.001909
      3.00961      1.79168      8.34295        -0.000000      0.037326     -0.001909
      1.00320      1.01457     12.19081         0.000000     -0.048612     -0.037898
      3.00961      6.40872      3.18064        -0.000000      0.048612      0.037898
      1.00320      4.72621     10.86636         0.000000     -0.048612      0.037898
      3.00961      2.69708      4.50509        -0.000000      0.048612     -0.037898
      1.00320      1.09400      3.38611         0.000000     -0.004419      0.020493
      3.00961      6.32928     11.98533        -0.000000      0.004419     -0.020493
      1.00320      4.80565      4.29961         0.000000     -0.004419     -0.020493
      3.00961      2.61764     11.07183        -0.000000      0.004419      0.020493
      1.00320      2.74803      6.63057         0.000000     -0.018311     -0.038161
      3.00961      4.67526      8.74087        -0.000000      0.018311      0.038161
      1.00320      6.45967      1.05515         0.000000     -0.018311      0.038161
      3.00961      0.96362     14.31629        -0.000000      0.018311     -0.038161
      3.00961      3.63132      1.65191        -0.000000      0.027459     -0.002557
      1.00320      3.79196     13.71953         0.000000     -0.027459      0.002557
      3.00961      7.34297      6.03381        -0.000000      0.027459      0.002557
      1.00320      0.08032      9.33763         0.000000     -0.027459     -0.002557
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.002653     -0.001862


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -136.81498575 eV

  energy  without entropy=     -136.66702888  energy(sigma->0) =     -136.76566679
 
 d Force = 0.2553025E-02[ 0.207E-02, 0.303E-02]  d Energy = 0.2542211E-02 0.108E-04
 d Force =-0.9317486E-01[-0.101E+00,-0.849E-01]  d Ewald  = 0.9022076E+00-0.995E+00


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


    POTLOK:  cpu time      0.0109: real time      0.0109


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


 stress matrix after NEB project (eV)
      0.02401      0.00000      0.00000
      0.00000      0.16642      0.00000
      0.00000      0.00000      0.03561
  FORCES: max atom, RMS     0.061640    0.040467
  FORCE total and by dimension    0.180974    0.048612
  Stress total and by dimension    0.171877    0.166424
 Conjugate gradient step on ions:
 trial-energy change:   -0.002542  1 .order   -0.002610   -0.003109   -0.002111
  (g-gl).g = 0.378E-02      g.g   = 0.335E-02  gl.gl    = 0.827E-01
 g(Force)  = 0.316E-02   g(Stress)= 0.189E-03 ortho     =-0.436E-03
 gamma     =   0.04573
 trial     =   0.93443
 opt step  =   2.91019  (harmonic =   2.91019) maximal distance =0.01041516
 next E    =  -136.817286   (d E  =  -0.00484)


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


    WAVPRE:  cpu time      0.0025: real time      0.0141
    FEWALD:  cpu time      0.0003: real time      0.0003
    GENKIN:  cpu time      0.0089: real time      0.0089
    ORTHCH:  cpu time      0.2101: real time      0.2102
     LOOP+:  cpu time     31.2171: real time     31.3791


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


    POTLOK:  cpu time      0.0071: real time      0.0076
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      2.5411: real time      2.5462
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0667: real time      0.0667
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.6214: real time      2.6269

 eigenvalue-minimisations  :  8160
 total energy-change (2. order) : 0.5599001E-02  (-0.1920155E+00)
 number of electron     168.0000005 magnetization 
 augmentation part      -19.4706294 magnetization 

 Broyden mixing:
  rms(total) = 0.61283E-01    rms(broyden)= 0.61257E-01
  rms(prec ) = 0.68603E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.96901751
  Ewald energy   TEWEN  =    -10811.41513394
  -Hartree energ DENC   =     -1478.70496110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.29826146
  PAW double counting   =     13355.11986936   -13131.09284328
  entropy T*S    EENTRO =        -0.13093283
  eigenvalues    EBANDS =      -720.16083495
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.80939460 eV

  energy without entropy =     -136.67846177  energy(sigma->0) =     -136.76575032


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




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


    POTLOK:  cpu time      0.0085: real time      0.0177
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.1625: real time      3.1675
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0665: real time      0.0665
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.2437: real time      3.2580

 eigenvalue-minimisations  : 10760
 total energy-change (2. order) :-0.1692879E+00  (-0.9211216E-01)
 number of electron     167.9999997 magnetization 
 augmentation part      -19.2019341 magnetization 

 Broyden mixing:
  rms(total) = 0.84211E+00    rms(broyden)= 0.84202E+00
  rms(prec ) = 0.11124E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0408
  0.0408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.96901751
  Ewald energy   TEWEN  =    -10811.41513394
  -Hartree energ DENC   =     -1477.49404617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.26699429
  PAW double counting   =     13362.93666882   -13138.81164712
  entropy T*S    EENTRO =        -0.19105837
  eigenvalues    EBANDS =      -721.54764071
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.97868251 eV

  energy without entropy =     -136.78762414  energy(sigma->0) =     -136.91499639


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




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


    POTLOK:  cpu time      0.0076: real time      0.0165
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.4227: real time      3.4289
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0655: real time      0.0655
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5023: real time      3.5175

 eigenvalue-minimisations  : 11792
 total energy-change (2. order) : 0.1580794E+00  (-0.8070065E-01)
 number of electron     168.0000006 magnetization 
 augmentation part      -19.4024068 magnetization 

 Broyden mixing:
  rms(total) = 0.87697E-01    rms(broyden)= 0.87048E-01
  rms(prec ) = 0.11486E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3610
  0.6873  0.0347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.96901751
  Ewald energy   TEWEN  =    -10811.41513394
  -Hartree energ DENC   =     -1477.63385119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.26974870
  PAW double counting   =     13363.26286159   -13139.16144354
  entropy T*S    EENTRO =        -0.12723400
  eigenvalues    EBANDS =      -721.29273143
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82060314 eV

  energy without entropy =     -136.69336913  energy(sigma->0) =     -136.77819180


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




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


    POTLOK:  cpu time      0.0222: real time      0.0225
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      3.0741: real time      3.0793
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0664: real time      0.0664
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1690: real time      3.1745

 eigenvalue-minimisations  : 10224
 total energy-change (2. order) : 0.5270712E-03  (-0.1004798E-01)
 number of electron     168.0000005 magnetization 
 augmentation part      -19.4983979 magnetization 

 Broyden mixing:
  rms(total) = 0.47079E-01    rms(broyden)= 0.47059E-01
  rms(prec ) = 0.56081E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3363
  0.6338  0.0346  0.3406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.96901751
  Ewald energy   TEWEN  =    -10811.41513394
  -Hartree energ DENC   =     -1478.15410076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.26866138
  PAW double counting   =     13365.09143774   -13141.11349007
  entropy T*S    EENTRO =        -0.13438578
  eigenvalues    EBANDS =      -720.64024531
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82007607 eV

  energy without entropy =     -136.68569028  energy(sigma->0) =     -136.77528081


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




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


    POTLOK:  cpu time      0.0079: real time      0.0164
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.2469: real time      3.2516
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      0.0664: real time      0.0664
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3277: real time      3.3409

 eigenvalue-minimisations  : 11096
 total energy-change (2. order) : 0.1923355E-02  (-0.1041711E-02)
 number of electron     168.0000005 magnetization 
 augmentation part      -19.4612393 magnetization 

 Broyden mixing:
  rms(total) = 0.19104E-01    rms(broyden)= 0.19091E-01
  rms(prec ) = 0.20445E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4304
  0.0346  0.6486  0.6486  0.3897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.96901751
  Ewald energy   TEWEN  =    -10811.41513394
  -Hartree energ DENC   =     -1477.67094219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.26263929
  PAW double counting   =     13363.98392105   -13139.93782198
  entropy T*S    EENTRO =        -0.14040444
  eigenvalues    EBANDS =      -721.17759119
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81815271 eV

  energy without entropy =     -136.67774827  energy(sigma->0) =     -136.77135123


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0076: real time      0.0165
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.3431: real time      3.3496
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0657: real time      0.0657
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.4229: real time      3.4383

 eigenvalue-minimisations  : 11360
 total energy-change (2. order) : 0.3072394E-03  (-0.1529778E-03)
 number of electron     168.0000005 magnetization 
 augmentation part      -19.4463380 magnetization 

 Broyden mixing:
  rms(total) = 0.16011E-01    rms(broyden)= 0.16006E-01
  rms(prec ) = 0.17643E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5965
  1.0306  1.0306  0.0346  0.5143  0.3726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.96901751
  Ewald energy   TEWEN  =    -10811.41513394
  -Hartree energ DENC   =     -1477.49253331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.25990190
  PAW double counting   =     13359.96373529   -13135.90110041
  entropy T*S    EENTRO =        -0.14333260
  eigenvalues    EBANDS =      -721.36656308
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81784547 eV

  energy without entropy =     -136.67451287  energy(sigma->0) =     -136.77006794


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0164
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.1802: real time      3.1854
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0662: real time      0.0662
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2600: real time      3.2743

 eigenvalue-minimisations  : 10808
 total energy-change (2. order) : 0.1423078E-03  ( 0.4955826E-05)
 number of electron     168.0000005 magnetization 
 augmentation part      -19.4451504 magnetization 

 Broyden mixing:
  rms(total) = 0.98019E-02    rms(broyden)= 0.97993E-02
  rms(prec ) = 0.11125E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  1.4836  1.4836  0.0346  0.3775  0.6123  0.6123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.96901751
  Ewald energy   TEWEN  =    -10811.41513394
  -Hartree energ DENC   =     -1477.39171720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.25627412
  PAW double counting   =     13357.67168378   -13133.60640537
  entropy T*S    EENTRO =        -0.14439347
  eigenvalues    EBANDS =      -721.46519176
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81770317 eV

  energy without entropy =     -136.67330970  energy(sigma->0) =     -136.76957201


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0160: real time      0.0164
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.7416: real time      2.7464
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0799: real time      0.0800
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8439: real time      2.8491

 eigenvalue-minimisations  :  8944
 total energy-change (2. order) : 0.6647766E-04  ( 0.1374316E-04)
 number of electron     168.0000005 magnetization 
 augmentation part      -19.4407853 magnetization 

 Broyden mixing:
  rms(total) = 0.34830E-02    rms(broyden)= 0.34768E-02
  rms(prec ) = 0.36832E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8103
  1.6636  1.6636  0.0346  0.7303  0.7303  0.3854  0.4641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.96901751
  Ewald energy   TEWEN  =    -10811.41513394
  -Hartree energ DENC   =     -1477.29265714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.25357357
  PAW double counting   =     13354.70586164   -13130.63422333
  entropy T*S    EENTRO =        -0.14465120
  eigenvalues    EBANDS =      -721.56758697
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81763669 eV

  energy without entropy =     -136.67298549  energy(sigma->0) =     -136.76941962


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0079: real time      0.0165
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.9406: real time      1.9437
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0659: real time      0.0659
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.0206: real time      2.0324

 eigenvalue-minimisations  :  5400
 total energy-change (2. order) : 0.4471957E-04  ( 0.3151448E-04)
 number of electron     168.0000005 magnetization 
 augmentation part      -19.4432308 magnetization 

 Broyden mixing:
  rms(total) = 0.18968E-02    rms(broyden)= 0.18952E-02
  rms(prec ) = 0.20496E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8060
  1.6921  1.6921  0.0346  0.8165  0.8165  0.3820  0.5072  0.5072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.96901751
  Ewald energy   TEWEN  =    -10811.41513394
  -Hartree energ DENC   =     -1477.31165449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.25320491
  PAW double counting   =     13353.73043883   -13129.66288111
  entropy T*S    EENTRO =        -0.14445536
  eigenvalues    EBANDS =      -721.54429148
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81759197 eV

  energy without entropy =     -136.67313661  energy(sigma->0) =     -136.76944018


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0072: real time      0.0160
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.9117: real time      1.9150
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0661: real time      0.0661
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9914: real time      2.0035

 eigenvalue-minimisations  :  5272
 total energy-change (2. order) : 0.2954165E-04  ( 0.2841786E-04)
 number of electron     168.0000005 magnetization 
 augmentation part      -19.4437083 magnetization 

 Broyden mixing:
  rms(total) = 0.12472E-02    rms(broyden)= 0.12462E-02
  rms(prec ) = 0.13637E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8812
  2.1350  1.3247  1.3247  0.0346  0.7960  0.7960  0.6535  0.3821  0.4839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.96901751
  Ewald energy   TEWEN  =    -10811.41513394
  -Hartree energ DENC   =     -1477.31368591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.25280801
  PAW double counting   =     13353.63285649   -13129.56555111
  entropy T*S    EENTRO =        -0.14439148
  eigenvalues    EBANDS =      -721.54164517
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81756243 eV

  energy without entropy =     -136.67317095  energy(sigma->0) =     -136.76943193


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0166: real time      0.0169
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.8724: real time      1.8752
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0658: real time      0.0658
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.9611: real time      1.9642

 eigenvalue-minimisations  :  5096
 total energy-change (2. order) : 0.2331964E-04  ( 0.2326191E-04)
 number of electron     168.0000005 magnetization 
 augmentation part      -19.4436382 magnetization 

 Broyden mixing:
  rms(total) = 0.98223E-03    rms(broyden)= 0.98149E-03
  rms(prec ) = 0.11594E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9608
  2.3233  1.7299  1.7299  0.0346  0.8098  0.8098  0.7408  0.3819  0.5390  0.5087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.96901751
  Ewald energy   TEWEN  =    -10811.41513394
  -Hartree energ DENC   =     -1477.30463699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.25208974
  PAW double counting   =     13353.64862157   -13129.57992874
  entropy T*S    EENTRO =        -0.14449381
  eigenvalues    EBANDS =      -721.55123763
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81753911 eV

  energy without entropy =     -136.67304530  energy(sigma->0) =     -136.76937450


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0087: real time      0.0170
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.8311: real time      1.8340
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.0662: real time      0.0662
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.9125: real time      1.9238

 eigenvalue-minimisations  :  4912
 total energy-change (2. order) : 0.1910317E-04  ( 0.1880891E-04)
 number of electron     168.0000005 magnetization 
 augmentation part      -19.4438165 magnetization 

 Broyden mixing:
  rms(total) = 0.48606E-03    rms(broyden)= 0.48445E-03
  rms(prec ) = 0.51680E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0101
  2.4793  2.4793  0.0346  1.1752  1.0275  1.0275  0.7188  0.7188  0.3820  0.5745
  0.4941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.96901751
  Ewald energy   TEWEN  =    -10811.41513394
  -Hartree energ DENC   =     -1477.30176096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.25159392
  PAW double counting   =     13353.89658848   -13129.82707152
  entropy T*S    EENTRO =        -0.14440626
  eigenvalues    EBANDS =      -721.55451041
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81752000 eV

  energy without entropy =     -136.67311374  energy(sigma->0) =     -136.76938458


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0075: real time      0.0167
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.7843: real time      1.7862
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0671: real time      0.0671
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.8654: real time      1.8765

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) : 0.1589165E-04  ( 0.1563693E-04)
 number of electron     168.0000005 magnetization 
 augmentation part      -19.4443493 magnetization 

 Broyden mixing:
  rms(total) = 0.44796E-03    rms(broyden)= 0.44633E-03
  rms(prec ) = 0.49165E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0030
  2.6520  2.6520  0.0346  1.1472  1.1472  1.0959  0.7293  0.7293  0.5882  0.4969
  0.3817  0.3817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.96901751
  Ewald energy   TEWEN  =    -10811.41513394
  -Hartree energ DENC   =     -1477.30775851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.25143820
  PAW double counting   =     13354.08461956   -13130.01548094
  entropy T*S    EENTRO =        -0.14429499
  eigenvalues    EBANDS =      -721.54807418
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81750411 eV

  energy without entropy =     -136.67320912  energy(sigma->0) =     -136.76940578


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0072: real time      0.0178
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.7428: real time      1.7448
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0670: real time      0.0670
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.8233: real time      1.8359

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.1297582E-04  ( 0.1294587E-04)
 number of electron     168.0000005 magnetization 
 augmentation part      -19.4445353 magnetization 

 Broyden mixing:
  rms(total) = 0.31811E-03    rms(broyden)= 0.31708E-03
  rms(prec ) = 0.35838E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0510
  2.7299  2.7299  1.5674  1.5674  0.0346  1.0306  0.7562  0.7562  0.5945  0.5945
  0.3818  0.4770  0.4428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.96901751
  Ewald energy   TEWEN  =    -10811.41513394
  -Hartree energ DENC   =     -1477.30839110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.25130007
  PAW double counting   =     13354.15992899   -13130.09047255
  entropy T*S    EENTRO =        -0.14424727
  eigenvalues    EBANDS =      -721.54765603
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81749114 eV

  energy without entropy =     -136.67324387  energy(sigma->0) =     -136.76940871


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0158
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.7686: real time      1.7737
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0669: real time      0.0669
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.8491: real time      1.8628

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.1113888E-04  ( 0.1115913E-04)
 number of electron     168.0000005 magnetization 
 augmentation part      -19.4448170 magnetization 

 Broyden mixing:
  rms(total) = 0.31309E-03    rms(broyden)= 0.31161E-03
  rms(prec ) = 0.33509E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1869
  4.8049  2.2514  2.2514  1.3477  0.0346  0.9835  0.8435  0.8435  0.7286  0.7286
  0.5733  0.4959  0.3819  0.3481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.96901751
  Ewald energy   TEWEN  =    -10811.41513394
  -Hartree energ DENC   =     -1477.30810529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.25117107
  PAW double counting   =     13354.23281575   -13130.16278430
  entropy T*S    EENTRO =        -0.14420519
  eigenvalues    EBANDS =      -721.54841878
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81748000 eV

  energy without entropy =     -136.67327480  energy(sigma->0) =     -136.76941160


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0072: real time      0.0163
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.9074: real time      1.9185
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.9206: real time      1.9408

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.9469082E-05  ( 0.9513002E-05)
 number of electron     168.0000005 magnetization 
 augmentation part      -19.4448170 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.96901751
  Ewald energy   TEWEN  =    -10811.41513394
  -Hartree energ DENC   =     -1477.30357203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.25090176
  PAW double counting   =     13354.34860748   -13130.27692958
  entropy T*S    EENTRO =        -0.14419913
  eigenvalues    EBANDS =      -721.55432577
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81747053 eV

  energy without entropy =     -136.67327140  energy(sigma->0) =     -136.76940415


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




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -76.9895       2 -76.9895       3 -76.9895       4 -76.9895       5 -76.9569
       6 -76.9570       7 -76.9569       8 -76.9569       9 -84.4456      10 -84.4456
      11 -84.4456      12 -84.4456      13 -84.3757      14 -84.3756      15 -84.3757
      16 -84.3756      17 -84.1553      18 -84.1553      19 -84.1553      20 -84.1553
 
 
 
 E-fermi :   7.4158     XC(G=0): -10.3220     alpha+bet :-14.1719

 Fermi energy:         7.4158072863

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4857      2.00000
      2     -27.4793      2.00000
      3     -27.4507      2.00000
      4     -27.4472      2.00000
      5     -27.4295      2.00000
      6     -27.4278      2.00000
      7     -27.4163      2.00000
      8     -27.4144      2.00000
      9     -10.9523      2.00000
     10     -10.9491      2.00000
     11     -10.8545      2.00000
     12     -10.7466      2.00000
     13     -10.6987      2.00000
     14     -10.5988      2.00000
     15     -10.5370      2.00000
     16     -10.4712      2.00000
     17     -10.4610      2.00000
     18     -10.3303      2.00000
     19     -10.2403      2.00000
     20     -10.2389      2.00000
     21     -10.2358      2.00000
     22     -10.2206      2.00000
     23     -10.2051      2.00000
     24     -10.1743      2.00000
     25     -10.1579      2.00000
     26     -10.1424      2.00000
     27     -10.1334      2.00000
     28     -10.1293      2.00000
     29     -10.1232      2.00000
     30     -10.1102      2.00000
     31     -10.1078      2.00000
     32     -10.0949      2.00000
     33      -6.3157      2.00000
     34      -5.8127      2.00000
     35      -5.6161      2.00000
     36      -5.2596      2.00000
     37      -5.1559      2.00000
     38      -5.0461      2.00000
     39      -4.9184      2.00000
     40      -4.9163      2.00000
     41      -4.7871      2.00000
     42      -4.6859      2.00000
     43      -4.6385      2.00000
     44      -4.5168      2.00000
     45       1.8546      2.00000
     46       1.9836      2.00000
     47       2.2981      2.00000
     48       2.5512      2.00000
     49       2.7678      2.00000
     50       3.0326      2.00000
     51       3.1702      2.00000
     52       3.1995      2.00000
     53       3.2243      2.00000
     54       3.2382      2.00000
     55       3.4329      2.00000
     56       3.4429      2.00000
     57       3.5783      2.00000
     58       3.6977      2.00000
     59       3.7397      2.00000
     60       3.8187      2.00000
     61       3.8739      2.00000
     62       3.9002      2.00000
     63       3.9189      2.00000
     64       4.1586      2.00000
     65       4.2226      2.00000
     66       4.3535      2.00000
     67       4.4333      2.00000
     68       4.4489      2.00000
     69       4.4565      2.00000
     70       4.5538      2.00000
     71       4.5784      2.00000
     72       4.8441      2.00000
     73       4.8878      2.00000
     74       4.9055      2.00000
     75       4.9862      2.00000
     76       5.2047      2.00000
     77       5.2855      2.00000
     78       5.3203      2.00000
     79       5.7747      2.00000
     80       5.7783      2.00000
     81       6.6175      2.00000
     82       7.0947      2.04561
     83       7.2662      1.95092
     84       7.3770      1.32146
     85       7.4263      0.91121
     86       7.4527      0.69363
     87       7.5082      0.30323
     88       7.5104      0.28999
     89       7.5160      0.25864
     90       7.5359      0.15939
     91       7.5586      0.07074
     92       7.5646      0.05155
     93       7.5766      0.01797
     94       7.5840      0.00041
     95       7.5890     -0.01014
     96       7.5984     -0.02717
     97       7.6034     -0.03484
     98       7.6052     -0.03737
     99       7.6112     -0.04516
    100       7.6132     -0.04747
    101       7.6144     -0.04876
    102       7.6168     -0.05127
    103       7.6392     -0.06679
    104       7.6695     -0.07036

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4809      2.00000
      2     -27.4751      2.00000
      3     -27.4464      2.00000
      4     -27.4435      2.00000
      5     -27.4253      2.00000
      6     -27.4237      2.00000
      7     -27.4132      2.00000
      8     -27.4112      2.00000
      9     -10.9058      2.00000
     10     -10.9057      2.00000
     11     -10.8107      2.00000
     12     -10.7189      2.00000
     13     -10.6721      2.00000
     14     -10.5991      2.00000
     15     -10.5466      2.00000
     16     -10.4750      2.00000
     17     -10.4627      2.00000
     18     -10.3445      2.00000
     19     -10.3242      2.00000
     20     -10.3127      2.00000
     21     -10.2854      2.00000
     22     -10.2361      2.00000
     23     -10.2355      2.00000
     24     -10.2182      2.00000
     25     -10.2117      2.00000
     26     -10.2046      2.00000
     27     -10.1862      2.00000
     28     -10.1765      2.00000
     29     -10.1631      2.00000
     30     -10.1500      2.00000
     31     -10.1413      2.00000
     32     -10.1115      2.00000
     33      -6.1220      2.00000
     34      -5.6569      2.00000
     35      -5.5382      2.00000
     36      -5.1807      2.00000
     37      -5.0904      2.00000
     38      -4.9941      2.00000
     39      -4.9866      2.00000
     40      -4.9850      2.00000
     41      -4.8874      2.00000
     42      -4.7713      2.00000
     43      -4.6980      2.00000
     44      -4.6080      2.00000
     45       2.0666      2.00000
     46       2.1809      2.00000
     47       2.3645      2.00000
     48       2.6307      2.00000
     49       2.6564      2.00000
     50       2.9381      2.00000
     51       3.0861      2.00000
     52       3.1920      2.00000
     53       3.2171      2.00000
     54       3.3053      2.00000
     55       3.3545      2.00000
     56       3.3964      2.00000
     57       3.4313      2.00000
     58       3.7049      2.00000
     59       3.8381      2.00000
     60       3.8562      2.00000
     61       3.9284      2.00000
     62       3.9341      2.00000
     63       4.0050      2.00000
     64       4.0419      2.00000
     65       4.1209      2.00000
     66       4.1438      2.00000
     67       4.1938      2.00000
     68       4.3404      2.00000
     69       4.4316      2.00000
     70       4.5382      2.00000
     71       4.7074      2.00000
     72       4.8334      2.00000
     73       4.8567      2.00000
     74       4.8602      2.00000
     75       4.9869      2.00000
     76       5.1356      2.00000
     77       5.2205      2.00000
     78       5.3016      2.00000
     79       5.6680      2.00000
     80       5.7177      2.00000
     81       6.8366      2.00033
     82       7.2083      2.05716
     83       7.2925      1.85465
     84       7.4166      0.99349
     85       7.4460      0.74752
     86       7.4637      0.60759
     87       7.4908      0.41244
     88       7.4955      0.38154
     89       7.5225      0.22408
     90       7.5383      0.14878
     91       7.5481      0.10866
     92       7.5481      0.10866
     93       7.5489      0.10554
     94       7.5769      0.01725
     95       7.5831      0.00252
     96       7.5840      0.00047
     97       7.5928     -0.01749
     98       7.6078     -0.04086
     99       7.6083     -0.04153
    100       7.6120     -0.04603
    101       7.6136     -0.04784
    102       7.6253     -0.05872
    103       7.6368     -0.06572
    104       7.6758     -0.06935

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4690      2.00000
      2     -27.4648      2.00000
      3     -27.4365      2.00000
      4     -27.4342      2.00000
      5     -27.4147      2.00000
      6     -27.4140      2.00000
      7     -27.4057      2.00000
      8     -27.4038      2.00000
      9     -10.7922      2.00000
     10     -10.7833      2.00000
     11     -10.7364      2.00000
     12     -10.6966      2.00000
     13     -10.6917      2.00000
     14     -10.6524      2.00000
     15     -10.6486      2.00000
     16     -10.5109      2.00000
     17     -10.5055      2.00000
     18     -10.4995      2.00000
     19     -10.4789      2.00000
     20     -10.4516      2.00000
     21     -10.3633      2.00000
     22     -10.3632      2.00000
     23     -10.3589      2.00000
     24     -10.3001      2.00000
     25     -10.2930      2.00000
     26     -10.2804      2.00000
     27     -10.2106      2.00000
     28     -10.2073      2.00000
     29     -10.2058      2.00000
     30     -10.1466      2.00000
     31     -10.1335      2.00000
     32     -10.0989      2.00000
     33      -5.6718      2.00000
     34      -5.4614      2.00000
     35      -5.3262      2.00000
     36      -5.2495      2.00000
     37      -5.1213      2.00000
     38      -5.0911      2.00000
     39      -5.0415      2.00000
     40      -4.9900      2.00000
     41      -4.8642      2.00000
     42      -4.8341      2.00000
     43      -4.8308      2.00000
     44      -4.7973      2.00000
     45       2.4131      2.00000
     46       2.4977      2.00000
     47       2.5902      2.00000
     48       2.6629      2.00000
     49       2.7086      2.00000
     50       2.8301      2.00000
     51       2.8567      2.00000
     52       2.9103      2.00000
     53       3.0230      2.00000
     54       3.1481      2.00000
     55       3.2922      2.00000
     56       3.4196      2.00000
     57       3.4663      2.00000
     58       3.5293      2.00000
     59       3.7846      2.00000
     60       3.8027      2.00000
     61       3.9021      2.00000
     62       3.9064      2.00000
     63       4.0242      2.00000
     64       4.0693      2.00000
     65       4.0946      2.00000
     66       4.1427      2.00000
     67       4.1997      2.00000
     68       4.2324      2.00000
     69       4.4878      2.00000
     70       4.5018      2.00000
     71       4.5401      2.00000
     72       4.7563      2.00000
     73       4.8970      2.00000
     74       4.9111      2.00000
     75       4.9129      2.00000
     76       5.0097      2.00000
     77       5.0517      2.00000
     78       5.2920      2.00000
     79       5.3242      2.00000
     80       5.5253      2.00000
     81       7.2197      2.04598
     82       7.3503      1.52243
     83       7.3856      1.25273
     84       7.4604      0.63274
     85       7.4684      0.57121
     86       7.4768      0.50957
     87       7.4769      0.50889
     88       7.4885      0.42783
     89       7.5087      0.29986
     90       7.5187      0.24427
     91       7.5262      0.20532
     92       7.5392      0.14506
     93       7.5410      0.13738
     94       7.5445      0.12302
     95       7.5574      0.07477
     96       7.5715      0.03123
     97       7.5804      0.00873
     98       7.6105     -0.04431
     99       7.6122     -0.04626
    100       7.6258     -0.05914
    101       7.6336     -0.06414
    102       7.6419     -0.06780
    103       7.6544     -0.07059
    104       7.6681     -0.07052

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4568      2.00000
      2     -27.4546      2.00000
      3     -27.4262      2.00000
      4     -27.4249      2.00000
      5     -27.4033      2.00000
      6     -27.4029      2.00000
      7     -27.3987      2.00000
      8     -27.3970      2.00000
      9     -10.9485      2.00000
     10     -10.9274      2.00000
     11     -10.7581      2.00000
     12     -10.7303      2.00000
     13     -10.6611      2.00000
     14     -10.6594      2.00000
     15     -10.6587      2.00000
     16     -10.6266      2.00000
     17     -10.5969      2.00000
     18     -10.5700      2.00000
     19     -10.5347      2.00000
     20     -10.4936      2.00000
     21     -10.4248      2.00000
     22     -10.4034      2.00000
     23     -10.3553      2.00000
     24     -10.3374      2.00000
     25     -10.2551      2.00000
     26     -10.2537      2.00000
     27     -10.2490      2.00000
     28     -10.2395      2.00000
     29     -10.1917      2.00000
     30     -10.1602      2.00000
     31     -10.1101      2.00000
     32     -10.0903      2.00000
     33      -5.6082      2.00000
     34      -5.5412      2.00000
     35      -5.3115      2.00000
     36      -5.2091      2.00000
     37      -5.1733      2.00000
     38      -5.1450      2.00000
     39      -5.1216      2.00000
     40      -4.9439      2.00000
     41      -4.8177      2.00000
     42      -4.7918      2.00000
     43      -4.7775      2.00000
     44      -4.7328      2.00000
     45       2.3524      2.00000
     46       2.3834      2.00000
     47       2.4429      2.00000
     48       2.5277      2.00000
     49       2.5935      2.00000
     50       2.7874      2.00000
     51       2.8026      2.00000
     52       3.0370      2.00000
     53       3.0785      2.00000
     54       3.1031      2.00000
     55       3.2555      2.00000
     56       3.3409      2.00000
     57       3.4662      2.00000
     58       3.6841      2.00000
     59       3.6928      2.00000
     60       3.7868      2.00000
     61       3.8570      2.00000
     62       4.0315      2.00000
     63       4.0593      2.00000
     64       4.1544      2.00000
     65       4.1690      2.00000
     66       4.1742      2.00000
     67       4.2262      2.00000
     68       4.2712      2.00000
     69       4.3719      2.00000
     70       4.5465      2.00000
     71       4.6624      2.00000
     72       4.6857      2.00000
     73       4.7289      2.00000
     74       4.8380      2.00000
     75       4.8774      2.00000
     76       4.9780      2.00000
     77       4.9972      2.00000
     78       5.0971      2.00000
     79       5.1911      2.00000
     80       5.3136      2.00000
     81       7.3943      1.18126
     82       7.4219      0.94875
     83       7.4347      0.84105
     84       7.4375      0.81754
     85       7.4468      0.74113
     86       7.4830      0.46509
     87       7.4855      0.44789
     88       7.4910      0.41068
     89       7.5088      0.29934
     90       7.5194      0.24052
     91       7.5226      0.22379
     92       7.5310      0.18230
     93       7.5320      0.17729
     94       7.5351      0.16298
     95       7.5921     -0.01604
     96       7.5986     -0.02741
     97       7.5986     -0.02742
     98       7.5991     -0.02825
     99       7.6264     -0.05956
    100       7.6451     -0.06881
    101       7.6540     -0.07055
    102       7.6541     -0.07056
    103       7.6780     -0.06889
    104       7.6822     -0.06786

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4510      2.00000
      2     -27.4510      2.00000
      3     -27.4215      2.00000
      4     -27.4215      2.00000
      5     -27.3973      2.00000
      6     -27.3972      2.00000
      7     -27.3960      2.00000
      8     -27.3960      2.00000
      9     -11.0287      2.00000
     10     -11.0287      2.00000
     11     -10.8141      2.00000
     12     -10.8141      2.00000
     13     -10.7300      2.00000
     14     -10.7300      2.00000
     15     -10.6276      2.00000
     16     -10.6276      2.00000
     17     -10.5783      2.00000
     18     -10.5783      2.00000
     19     -10.4338      2.00000
     20     -10.4338      2.00000
     21     -10.4334      2.00000
     22     -10.4334      2.00000
     23     -10.3155      2.00000
     24     -10.3155      2.00000
     25     -10.3077      2.00000
     26     -10.3077      2.00000
     27     -10.2050      2.00000
     28     -10.2050      2.00000
     29     -10.1981      2.00000
     30     -10.1981      2.00000
     31     -10.0932      2.00000
     32     -10.0932      2.00000
     33      -5.6830      2.00000
     34      -5.6830      2.00000
     35      -5.3134      2.00000
     36      -5.3134      2.00000
     37      -5.2040      2.00000
     38      -5.2039      2.00000
     39      -4.8812      2.00000
     40      -4.8812      2.00000
     41      -4.7812      2.00000
     42      -4.7812      2.00000
     43      -4.7176      2.00000
     44      -4.7175      2.00000
     45       2.2426      2.00000
     46       2.2426      2.00000
     47       2.4630      2.00000
     48       2.4630      2.00000
     49       2.5298      2.00000
     50       2.5298      2.00000
     51       2.8490      2.00000
     52       2.8490      2.00000
     53       3.1147      2.00000
     54       3.1147      2.00000
     55       3.4500      2.00000
     56       3.4500      2.00000
     57       3.6778      2.00000
     58       3.6778      2.00000
     59       3.7806      2.00000
     60       3.7806      2.00000
     61       3.9855      2.00000
     62       3.9855      2.00000
     63       4.0149      2.00000
     64       4.0149      2.00000
     65       4.1770      2.00000
     66       4.1770      2.00000
     67       4.3460      2.00000
     68       4.3460      2.00000
     69       4.3899      2.00000
     70       4.3899      2.00000
     71       4.5543      2.00000
     72       4.5543      2.00000
     73       4.8492      2.00000
     74       4.8492      2.00000
     75       4.9039      2.00000
     76       4.9040      2.00000
     77       5.0583      2.00000
     78       5.0583      2.00000
     79       5.2001      2.00000
     80       5.2001      2.00000
     81       7.4079      1.06694
     82       7.4079      1.06692
     83       7.4080      1.06593
     84       7.4080      1.06591
     85       7.4779      0.50186
     86       7.4779      0.50186
     87       7.5138      0.27080
     88       7.5138      0.27077
     89       7.5164      0.25652
     90       7.5164      0.25651
     91       7.5279      0.19704
     92       7.5279      0.19703
     93       7.5376      0.15204
     94       7.5376      0.15203
     95       7.5842      0.00002
     96       7.5842      0.00002
     97       7.6280     -0.06069
     98       7.6280     -0.06069
     99       7.6533     -0.07047
    100       7.6533     -0.07047
    101       7.6552     -0.07067
    102       7.6552     -0.07067
    103       7.6897     -0.06566
    104       7.6960     -0.06347

 k-point     6 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4805      2.00000
      2     -27.4743      2.00000
      3     -27.4550      2.00000
      4     -27.4514      2.00000
      5     -27.4299      2.00000
      6     -27.4263      2.00000
      7     -27.4181      2.00000
      8     -27.4155      2.00000
      9     -10.9385      2.00000
     10     -10.8744      2.00000
     11     -10.8576      2.00000
     12     -10.7312      2.00000
     13     -10.6574      2.00000
     14     -10.6186      2.00000
     15     -10.5518      2.00000
     16     -10.4892      2.00000
     17     -10.4485      2.00000
     18     -10.3231      2.00000
     19     -10.3017      2.00000
     20     -10.2795      2.00000
     21     -10.2250      2.00000
     22     -10.2159      2.00000
     23     -10.1926      2.00000
     24     -10.1766      2.00000
     25     -10.1698      2.00000
     26     -10.1520      2.00000
     27     -10.1514      2.00000
     28     -10.1459      2.00000
     29     -10.1276      2.00000
     30     -10.1270      2.00000
     31     -10.1118      2.00000
     32     -10.0953      2.00000
     33      -6.1287      2.00000
     34      -5.6895      2.00000
     35      -5.5338      2.00000
     36      -5.3052      2.00000
     37      -5.2007      2.00000
     38      -5.0664      2.00000
     39      -5.0161      2.00000
     40      -4.9550      2.00000
     41      -4.8707      2.00000
     42      -4.7332      2.00000
     43      -4.5964      2.00000
     44      -4.5936      2.00000
     45       2.0127      2.00000
     46       2.1428      2.00000
     47       2.3084      2.00000
     48       2.6732      2.00000
     49       2.8657      2.00000
     50       3.0161      2.00000
     51       3.1106      2.00000
     52       3.2281      2.00000
     53       3.2511      2.00000
     54       3.2957      2.00000
     55       3.3311      2.00000
     56       3.3742      2.00000
     57       3.4931      2.00000
     58       3.5542      2.00000
     59       3.6044      2.00000
     60       3.6576      2.00000
     61       3.8894      2.00000
     62       3.8932      2.00000
     63       3.9625      2.00000
     64       4.0500      2.00000
     65       4.0648      2.00000
     66       4.0997      2.00000
     67       4.3432      2.00000
     68       4.4531      2.00000
     69       4.5866      2.00000
     70       4.6286      2.00000
     71       4.6989      2.00000
     72       4.7721      2.00000
     73       4.9654      2.00000
     74       5.0449      2.00000
     75       5.1653      2.00000
     76       5.2926      2.00000
     77       5.3278      2.00000
     78       5.5263      2.00000
     79       5.5334      2.00000
     80       5.6104      2.00000
     81       6.8581      2.00058
     82       7.2110      2.05492
     83       7.2367      2.02129
     84       7.3913      1.20558
     85       7.4388      0.80697
     86       7.4503      0.71304
     87       7.4889      0.42478
     88       7.5047      0.32387
     89       7.5130      0.27554
     90       7.5319      0.17772
     91       7.5581      0.07240
     92       7.5617      0.06050
     93       7.5697      0.03643
     94       7.5702      0.03494
     95       7.5921     -0.01607
     96       7.5943     -0.02006
     97       7.5997     -0.02919
     98       7.6086     -0.04196
     99       7.6088     -0.04214
    100       7.6171     -0.05152
    101       7.6252     -0.05866
    102       7.6287     -0.06115
    103       7.6450     -0.06879
    104       7.6871     -0.06648

 k-point     7 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4758      2.00000
      2     -27.4701      2.00000
      3     -27.4509      2.00000
      4     -27.4475      2.00000
      5     -27.4254      2.00000
      6     -27.4225      2.00000
      7     -27.4148      2.00000
      8     -27.4124      2.00000
      9     -10.8946      2.00000
     10     -10.8368      2.00000
     11     -10.8156      2.00000
     12     -10.7021      2.00000
     13     -10.6526      2.00000
     14     -10.6127      2.00000
     15     -10.5563      2.00000
     16     -10.4852      2.00000
     17     -10.4478      2.00000
     18     -10.3648      2.00000
     19     -10.3218      2.00000
     20     -10.3011      2.00000
     21     -10.2743      2.00000
     22     -10.2612      2.00000
     23     -10.2562      2.00000
     24     -10.2384      2.00000
     25     -10.2100      2.00000
     26     -10.2082      2.00000
     27     -10.1993      2.00000
     28     -10.1828      2.00000
     29     -10.1683      2.00000
     30     -10.1604      2.00000
     31     -10.1434      2.00000
     32     -10.1407      2.00000
     33      -5.9641      2.00000
     34      -5.5624      2.00000
     35      -5.4679      2.00000
     36      -5.2192      2.00000
     37      -5.1368      2.00000
     38      -5.0998      2.00000
     39      -4.9990      2.00000
     40      -4.9928      2.00000
     41      -4.8961      2.00000
     42      -4.8068      2.00000
     43      -4.6869      2.00000
     44      -4.6869      2.00000
     45       2.1570      2.00000
     46       2.2518      2.00000
     47       2.3189      2.00000
     48       2.7685      2.00000
     49       2.7824      2.00000
     50       2.9196      2.00000
     51       2.9465      2.00000
     52       3.1148      2.00000
     53       3.1828      2.00000
     54       3.2404      2.00000
     55       3.3662      2.00000
     56       3.3695      2.00000
     57       3.5609      2.00000
     58       3.6031      2.00000
     59       3.6321      2.00000
     60       3.6395      2.00000
     61       3.8157      2.00000
     62       3.8297      2.00000
     63       4.0105      2.00000
     64       4.0382      2.00000
     65       4.1037      2.00000
     66       4.1364      2.00000
     67       4.3712      2.00000
     68       4.4373      2.00000
     69       4.4477      2.00000
     70       4.6260      2.00000
     71       4.7941      2.00000
     72       4.8638      2.00000
     73       4.9279      2.00000
     74       4.9639      2.00000
     75       4.9824      2.00000
     76       5.1469      2.00000
     77       5.1671      2.00000
     78       5.4815      2.00000
     79       5.5580      2.00000
     80       5.6535      2.00000
     81       7.0088      2.01425
     82       7.2615      1.96494
     83       7.2931      1.85199
     84       7.4291      0.88767
     85       7.4598      0.63729
     86       7.4656      0.59299
     87       7.4719      0.54537
     88       7.4976      0.36801
     89       7.5169      0.25369
     90       7.5284      0.19477
     91       7.5423      0.13204
     92       7.5453      0.11956
     93       7.5691      0.03809
     94       7.5692      0.03775
     95       7.5751      0.02163
     96       7.5877     -0.00746
     97       7.5948     -0.02098
     98       7.6083     -0.04156
     99       7.6083     -0.04157
    100       7.6189     -0.05332
    101       7.6240     -0.05773
    102       7.6318     -0.06312
    103       7.6468     -0.06928
    104       7.6636     -0.07085

 k-point     8 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4642      2.00000
      2     -27.4600      2.00000
      3     -27.4407      2.00000
      4     -27.4384      2.00000
      5     -27.4145      2.00000
      6     -27.4129      2.00000
      7     -27.4069      2.00000
      8     -27.4047      2.00000
      9     -10.7862      2.00000
     10     -10.7449      2.00000
     11     -10.7435      2.00000
     12     -10.7076      2.00000
     13     -10.6674      2.00000
     14     -10.6640      2.00000
     15     -10.6387      2.00000
     16     -10.5475      2.00000
     17     -10.5148      2.00000
     18     -10.4680      2.00000
     19     -10.4347      2.00000
     20     -10.4312      2.00000
     21     -10.3944      2.00000
     22     -10.3631      2.00000
     23     -10.3452      2.00000
     24     -10.3068      2.00000
     25     -10.2892      2.00000
     26     -10.2740      2.00000
     27     -10.2490      2.00000
     28     -10.2196      2.00000
     29     -10.2143      2.00000
     30     -10.1495      2.00000
     31     -10.1436      2.00000
     32     -10.1296      2.00000
     33      -5.6020      2.00000
     34      -5.4332      2.00000
     35      -5.2961      2.00000
     36      -5.2589      2.00000
     37      -5.1069      2.00000
     38      -5.0873      2.00000
     39      -5.0300      2.00000
     40      -4.9961      2.00000
     41      -4.9118      2.00000
     42      -4.8814      2.00000
     43      -4.8410      2.00000
     44      -4.8037      2.00000
     45       2.2883      2.00000
     46       2.4352      2.00000
     47       2.4797      2.00000
     48       2.6035      2.00000
     49       2.6546      2.00000
     50       2.7960      2.00000
     51       2.8380      2.00000
     52       2.9467      2.00000
     53       3.1893      2.00000
     54       3.2604      2.00000
     55       3.2967      2.00000
     56       3.3658      2.00000
     57       3.3785      2.00000
     58       3.5680      2.00000
     59       3.5694      2.00000
     60       3.7841      2.00000
     61       3.8458      2.00000
     62       3.8999      2.00000
     63       3.9505      2.00000
     64       4.0159      2.00000
     65       4.1128      2.00000
     66       4.1272      2.00000
     67       4.3938      2.00000
     68       4.4295      2.00000
     69       4.4482      2.00000
     70       4.5205      2.00000
     71       4.6206      2.00000
     72       4.8212      2.00000
     73       4.8733      2.00000
     74       4.9084      2.00000
     75       4.9525      2.00000
     76       5.0705      2.00000
     77       5.1878      2.00000
     78       5.2579      2.00000
     79       5.4006      2.00000
     80       5.5977      2.00000
     81       7.2738      1.92669
     82       7.3060      1.79180
     83       7.4179      0.98188
     84       7.4224      0.94453
     85       7.4780      0.50055
     86       7.4791      0.49272
     87       7.4862      0.44326
     88       7.5016      0.34254
     89       7.5212      0.23095
     90       7.5232      0.22048
     91       7.5234      0.21931
     92       7.5402      0.14070
     93       7.5504      0.09995
     94       7.5632      0.05584
     95       7.5676      0.04250
     96       7.5694      0.03716
     97       7.5803      0.00892
     98       7.6045     -0.03650
     99       7.6159     -0.05036
    100       7.6196     -0.05396
    101       7.6386     -0.06653
    102       7.6438     -0.06843
    103       7.6478     -0.06952
    104       7.6512     -0.07017

 k-point     9 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4523      2.00000
      2     -27.4501      2.00000
      3     -27.4305      2.00000
      4     -27.4293      2.00000
      5     -27.4030      2.00000
      6     -27.4026      2.00000
      7     -27.3994      2.00000
      8     -27.3978      2.00000
      9     -10.9254      2.00000
     10     -10.8978      2.00000
     11     -10.7983      2.00000
     12     -10.7911      2.00000
     13     -10.6818      2.00000
     14     -10.6676      2.00000
     15     -10.6424      2.00000
     16     -10.6107      2.00000
     17     -10.5741      2.00000
     18     -10.5348      2.00000
     19     -10.5221      2.00000
     20     -10.5015      2.00000
     21     -10.4334      2.00000
     22     -10.3873      2.00000
     23     -10.3293      2.00000
     24     -10.3113      2.00000
     25     -10.2797      2.00000
     26     -10.2516      2.00000
     27     -10.2432      2.00000
     28     -10.2330      2.00000
     29     -10.2182      2.00000
     30     -10.1549      2.00000
     31     -10.1321      2.00000
     32     -10.1213      2.00000
     33      -5.5512      2.00000
     34      -5.4773      2.00000
     35      -5.4132      2.00000
     36      -5.2282      2.00000
     37      -5.1904      2.00000
     38      -5.1320      2.00000
     39      -5.0497      2.00000
     40      -4.9950      2.00000
     41      -4.8710      2.00000
     42      -4.7802      2.00000
     43      -4.7280      2.00000
     44      -4.7257      2.00000
     45       2.2296      2.00000
     46       2.3392      2.00000
     47       2.4279      2.00000
     48       2.5899      2.00000
     49       2.6296      2.00000
     50       2.7489      2.00000
     51       2.8250      2.00000
     52       2.9567      2.00000
     53       3.0207      2.00000
     54       3.0332      2.00000
     55       3.1979      2.00000
     56       3.3481      2.00000
     57       3.4348      2.00000
     58       3.5767      2.00000
     59       3.6460      2.00000
     60       3.7234      2.00000
     61       3.7957      2.00000
     62       3.9057      2.00000
     63       4.0244      2.00000
     64       4.0752      2.00000
     65       4.1881      2.00000
     66       4.2519      2.00000
     67       4.2566      2.00000
     68       4.4017      2.00000
     69       4.4416      2.00000
     70       4.5122      2.00000
     71       4.6286      2.00000
     72       4.7937      2.00000
     73       4.8168      2.00000
     74       4.8974      2.00000
     75       4.9549      2.00000
     76       5.0183      2.00000
     77       5.0871      2.00000
     78       5.1609      2.00000
     79       5.3880      2.00000
     80       5.3923      2.00000
     81       7.3621      1.43659
     82       7.3748      1.33903
     83       7.4143      1.01296
     84       7.4420      0.78061
     85       7.4554      0.67185
     86       7.4891      0.42347
     87       7.4952      0.38316
     88       7.5087      0.29986
     89       7.5226      0.22343
     90       7.5236      0.21867
     91       7.5330      0.17282
     92       7.5450      0.12098
     93       7.5485      0.10700
     94       7.5544      0.08527
     95       7.5873     -0.00672
     96       7.5969     -0.02465
     97       7.5969     -0.02468
     98       7.6137     -0.04805
     99       7.6236     -0.05744
    100       7.6311     -0.06273
    101       7.6432     -0.06825
    102       7.6520     -0.07028
    103       7.6574     -0.07082
    104       7.6592     -0.07090

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4468      2.00000
      2     -27.4468      2.00000
      3     -27.4258      2.00000
      4     -27.4258      2.00000
      5     -27.3973      2.00000
      6     -27.3973      2.00000
      7     -27.3966      2.00000
      8     -27.3966      2.00000
      9     -10.9973      2.00000
     10     -10.9973      2.00000
     11     -10.8583      2.00000
     12     -10.8583      2.00000
     13     -10.7385      2.00000
     14     -10.7385      2.00000
     15     -10.6556      2.00000
     16     -10.6555      2.00000
     17     -10.5215      2.00000
     18     -10.5215      2.00000
     19     -10.4481      2.00000
     20     -10.4481      2.00000
     21     -10.4354      2.00000
     22     -10.4354      2.00000
     23     -10.2856      2.00000
     24     -10.2856      2.00000
     25     -10.2847      2.00000
     26     -10.2847      2.00000
     27     -10.2345      2.00000
     28     -10.2345      2.00000
     29     -10.1878      2.00000
     30     -10.1878      2.00000
     31     -10.1210      2.00000
     32     -10.1210      2.00000
     33      -5.6005      2.00000
     34      -5.6005      2.00000
     35      -5.3808      2.00000
     36      -5.3808      2.00000
     37      -5.2221      2.00000
     38      -5.2221      2.00000
     39      -4.9062      2.00000
     40      -4.9062      2.00000
     41      -4.7760      2.00000
     42      -4.7760      2.00000
     43      -4.6834      2.00000
     44      -4.6833      2.00000
     45       2.3116      2.00000
     46       2.3116      2.00000
     47       2.4360      2.00000
     48       2.4360      2.00000
     49       2.5340      2.00000
     50       2.5340      2.00000
     51       2.8689      2.00000
     52       2.8689      2.00000
     53       2.9812      2.00000
     54       2.9812      2.00000
     55       3.2980      2.00000
     56       3.2980      2.00000
     57       3.5808      2.00000
     58       3.5808      2.00000
     59       3.6841      2.00000
     60       3.6841      2.00000
     61       3.9297      2.00000
     62       3.9297      2.00000
     63       3.9624      2.00000
     64       3.9624      2.00000
     65       4.3039      2.00000
     66       4.3039      2.00000
     67       4.3438      2.00000
     68       4.3438      2.00000
     69       4.4538      2.00000
     70       4.4538      2.00000
     71       4.6212      2.00000
     72       4.6212      2.00000
     73       4.8812      2.00000
     74       4.8812      2.00000
     75       4.8987      2.00000
     76       4.8987      2.00000
     77       5.2026      2.00000
     78       5.2027      2.00000
     79       5.3350      2.00000
     80       5.3350      2.00000
     81       7.3787      1.30785
     82       7.3787      1.30783
     83       7.4067      1.07740
     84       7.4067      1.07737
     85       7.4919      0.40452
     86       7.4919      0.40450
     87       7.5082      0.30283
     88       7.5082      0.30281
     89       7.5187      0.24394
     90       7.5187      0.24393
     91       7.5423      0.13170
     92       7.5424      0.13168
     93       7.5495      0.10341
     94       7.5495      0.10340
     95       7.6094     -0.04289
     96       7.6094     -0.04290
     97       7.6110     -0.04486
     98       7.6110     -0.04487
     99       7.6483     -0.06961
    100       7.6483     -0.06962
    101       7.6518     -0.07026
    102       7.6518     -0.07026
    103       7.6674     -0.07059
    104       7.6674     -0.07059

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4677      2.00000
      2     -27.4677      2.00000
      3     -27.4625      2.00000
      4     -27.4624      2.00000
      5     -27.4269      2.00000
      6     -27.4269      2.00000
      7     -27.4185      2.00000
      8     -27.4185      2.00000
      9     -10.8973      2.00000
     10     -10.8973      2.00000
     11     -10.7087      2.00000
     12     -10.7087      2.00000
     13     -10.6578      2.00000
     14     -10.6578      2.00000
     15     -10.5322      2.00000
     16     -10.5322      2.00000
     17     -10.4452      2.00000
     18     -10.4452      2.00000
     19     -10.2734      2.00000
     20     -10.2734      2.00000
     21     -10.2342      2.00000
     22     -10.2342      2.00000
     23     -10.1913      2.00000
     24     -10.1913      2.00000
     25     -10.1622      2.00000
     26     -10.1622      2.00000
     27     -10.1580      2.00000
     28     -10.1580      2.00000
     29     -10.1397      2.00000
     30     -10.1397      2.00000
     31     -10.1048      2.00000
     32     -10.1048      2.00000
     33      -5.7146      2.00000
     34      -5.7146      2.00000
     35      -5.4078      2.00000
     36      -5.4078      2.00000
     37      -5.1892      2.00000
     38      -5.1892      2.00000
     39      -5.1126      2.00000
     40      -5.1126      2.00000
     41      -4.8077      2.00000
     42      -4.8077      2.00000
     43      -4.6231      2.00000
     44      -4.6231      2.00000
     45       2.3210      2.00000
     46       2.3210      2.00000
     47       2.5093      2.00000
     48       2.5093      2.00000
     49       2.8580      2.00000
     50       2.8580      2.00000
     51       3.1844      2.00000
     52       3.1844      2.00000
     53       3.3124      2.00000
     54       3.3124      2.00000
     55       3.3300      2.00000
     56       3.3300      2.00000
     57       3.4505      2.00000
     58       3.4505      2.00000
     59       3.6613      2.00000
     60       3.6613      2.00000
     61       3.6988      2.00000
     62       3.6988      2.00000
     63       3.7055      2.00000
     64       3.7055      2.00000
     65       4.2453      2.00000
     66       4.2453      2.00000
     67       4.3808      2.00000
     68       4.3808      2.00000
     69       4.6709      2.00000
     70       4.6709      2.00000
     71       4.9047      2.00000
     72       4.9047      2.00000
     73       5.0003      2.00000
     74       5.0003      2.00000
     75       5.1893      2.00000
     76       5.1893      2.00000
     77       5.3026      2.00000
     78       5.3026      2.00000
     79       5.6476      2.00000
     80       5.6476      2.00000
     81       7.1881      2.06834
     82       7.1881      2.06834
     83       7.3495      1.52848
     84       7.3495      1.52847
     85       7.4639      0.60609
     86       7.4639      0.60608
     87       7.4858      0.44573
     88       7.4858      0.44572
     89       7.5039      0.32845
     90       7.5039      0.32844
     91       7.5296      0.18862
     92       7.5296      0.18862
     93       7.5838      0.00075
     94       7.5838      0.00075
     95       7.5939     -0.01945
     96       7.5939     -0.01945
     97       7.6040     -0.03576
     98       7.6040     -0.03576
     99       7.6121     -0.04618
    100       7.6121     -0.04619
    101       7.6324     -0.06345
    102       7.6324     -0.06345
    103       7.6762     -0.06926
    104       7.6762     -0.06926

 k-point    12 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4633      2.00000
      2     -27.4633      2.00000
      3     -27.4584      2.00000
      4     -27.4584      2.00000
      5     -27.4227      2.00000
      6     -27.4227      2.00000
      7     -27.4153      2.00000
      8     -27.4153      2.00000
      9     -10.8550      2.00000
     10     -10.8550      2.00000
     11     -10.6872      2.00000
     12     -10.6872      2.00000
     13     -10.6561      2.00000
     14     -10.6561      2.00000
     15     -10.5363      2.00000
     16     -10.5363      2.00000
     17     -10.4305      2.00000
     18     -10.4305      2.00000
     19     -10.2900      2.00000
     20     -10.2900      2.00000
     21     -10.2715      2.00000
     22     -10.2715      2.00000
     23     -10.2519      2.00000
     24     -10.2519      2.00000
     25     -10.2310      2.00000
     26     -10.2310      2.00000
     27     -10.1996      2.00000
     28     -10.1996      2.00000
     29     -10.1790      2.00000
     30     -10.1790      2.00000
     31     -10.1471      2.00000
     32     -10.1471      2.00000
     33      -5.6152      2.00000
     34      -5.6152      2.00000
     35      -5.3446      2.00000
     36      -5.3446      2.00000
     37      -5.1254      2.00000
     38      -5.1254      2.00000
     39      -5.0946      2.00000
     40      -5.0946      2.00000
     41      -4.8718      2.00000
     42      -4.8718      2.00000
     43      -4.7079      2.00000
     44      -4.7079      2.00000
     45       2.3001      2.00000
     46       2.3001      2.00000
     47       2.5206      2.00000
     48       2.5206      2.00000
     49       2.8566      2.00000
     50       2.8566      2.00000
     51       2.9884      2.00000
     52       2.9884      2.00000
     53       3.2303      2.00000
     54       3.2303      2.00000
     55       3.3693      2.00000
     56       3.3693      2.00000
     57       3.4510      2.00000
     58       3.4510      2.00000
     59       3.7005      2.00000
     60       3.7005      2.00000
     61       3.7628      2.00000
     62       3.7628      2.00000
     63       3.8998      2.00000
     64       3.8998      2.00000
     65       3.9834      2.00000
     66       3.9834      2.00000
     67       4.5233      2.00000
     68       4.5233      2.00000
     69       4.7196      2.00000
     70       4.7196      2.00000
     71       4.8503      2.00000
     72       4.8503      2.00000
     73       4.9992      2.00000
     74       4.9992      2.00000
     75       5.0910      2.00000
     76       5.0910      2.00000
     77       5.2571      2.00000
     78       5.2571      2.00000
     79       5.6151      2.00000
     80       5.6151      2.00000
     81       7.2357      2.02294
     82       7.2357      2.02294
     83       7.3899      1.21697
     84       7.3899      1.21696
     85       7.4681      0.57405
     86       7.4681      0.57404
     87       7.4906      0.41370
     88       7.4906      0.41369
     89       7.5077      0.30587
     90       7.5077      0.30586
     91       7.5261      0.20610
     92       7.5261      0.20609
     93       7.5710      0.03285
     94       7.5710      0.03284
     95       7.5963     -0.02357
     96       7.5963     -0.02358
     97       7.6011     -0.03142
     98       7.6011     -0.03142
     99       7.6131     -0.04734
    100       7.6131     -0.04734
    101       7.6299     -0.06193
    102       7.6299     -0.06193
    103       7.6565     -0.07077
    104       7.6565     -0.07077

 k-point    13 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4524      2.00000
      2     -27.4524      2.00000
      3     -27.4488      2.00000
      4     -27.4488      2.00000
      5     -27.4127      2.00000
      6     -27.4127      2.00000
      7     -27.4072      2.00000
      8     -27.4072      2.00000
      9     -10.7481      2.00000
     10     -10.7481      2.00000
     11     -10.7235      2.00000
     12     -10.7235      2.00000
     13     -10.6770      2.00000
     14     -10.6770      2.00000
     15     -10.5940      2.00000
     16     -10.5940      2.00000
     17     -10.4610      2.00000
     18     -10.4610      2.00000
     19     -10.3928      2.00000
     20     -10.3928      2.00000
     21     -10.3864      2.00000
     22     -10.3864      2.00000
     23     -10.3633      2.00000
     24     -10.3633      2.00000
     25     -10.2844      2.00000
     26     -10.2844      2.00000
     27     -10.2455      2.00000
     28     -10.2455      2.00000
     29     -10.2054      2.00000
     30     -10.2054      2.00000
     31     -10.1407      2.00000
     32     -10.1407      2.00000
     33      -5.4643      2.00000
     34      -5.4643      2.00000
     35      -5.2671      2.00000
     36      -5.2671      2.00000
     37      -5.0824      2.00000
     38      -5.0824      2.00000
     39      -5.0035      2.00000
     40      -5.0035      2.00000
     41      -4.9615      2.00000
     42      -4.9614      2.00000
     43      -4.8300      2.00000
     44      -4.8300      2.00000
     45       2.2433      2.00000
     46       2.2433      2.00000
     47       2.5225      2.00000
     48       2.5225      2.00000
     49       2.6516      2.00000
     50       2.6516      2.00000
     51       3.0198      2.00000
     52       3.0198      2.00000
     53       3.1343      2.00000
     54       3.1343      2.00000
     55       3.2829      2.00000
     56       3.2829      2.00000
     57       3.5337      2.00000
     58       3.5337      2.00000
     59       3.6172      2.00000
     60       3.6172      2.00000
     61       3.8588      2.00000
     62       3.8588      2.00000
     63       3.9073      2.00000
     64       3.9073      2.00000
     65       4.1653      2.00000
     66       4.1653      2.00000
     67       4.4419      2.00000
     68       4.4419      2.00000
     69       4.6419      2.00000
     70       4.6419      2.00000
     71       4.7726      2.00000
     72       4.7726      2.00000
     73       4.9131      2.00000
     74       4.9131      2.00000
     75       4.9983      2.00000
     76       4.9983      2.00000
     77       5.2106      2.00000
     78       5.2106      2.00000
     79       5.6185      2.00000
     80       5.6185      2.00000
     81       7.2951      1.84308
     82       7.2951      1.84308
     83       7.4401      0.79629
     84       7.4401      0.79629
     85       7.4647      0.59937
     86       7.4647      0.59937
     87       7.5101      0.29212
     88       7.5101      0.29212
     89       7.5153      0.26267
     90       7.5153      0.26267
     91       7.5393      0.14478
     92       7.5393      0.14477
     93       7.5609      0.06309
     94       7.5609      0.06309
     95       7.5822      0.00448
     96       7.5822      0.00447
     97       7.5964     -0.02377
     98       7.5964     -0.02377
     99       7.6056     -0.03804
    100       7.6057     -0.03805
    101       7.6353     -0.06504
    102       7.6353     -0.06504
    103       7.6390     -0.06670
    104       7.6390     -0.06670

 k-point    14 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4415      2.00000
      2     -27.4415      2.00000
      3     -27.4394      2.00000
      4     -27.4394      2.00000
      5     -27.4024      2.00000
      6     -27.4024      2.00000
      7     -27.3993      2.00000
      8     -27.3993      2.00000
      9     -10.8689      2.00000
     10     -10.8689      2.00000
     11     -10.8422      2.00000
     12     -10.8422      2.00000
     13     -10.6791      2.00000
     14     -10.6791      2.00000
     15     -10.6407      2.00000
     16     -10.6407      2.00000
     17     -10.5806      2.00000
     18     -10.5806      2.00000
     19     -10.4355      2.00000
     20     -10.4355      2.00000
     21     -10.3745      2.00000
     22     -10.3745      2.00000
     23     -10.3484      2.00000
     24     -10.3484      2.00000
     25     -10.2760      2.00000
     26     -10.2760      2.00000
     27     -10.2484      2.00000
     28     -10.2484      2.00000
     29     -10.1877      2.00000
     30     -10.1877      2.00000
     31     -10.1433      2.00000
     32     -10.1433      2.00000
     33      -5.4715      2.00000
     34      -5.4715      2.00000
     35      -5.3536      2.00000
     36      -5.3536      2.00000
     37      -5.1369      2.00000
     38      -5.1369      2.00000
     39      -5.0726      2.00000
     40      -5.0726      2.00000
     41      -4.8052      2.00000
     42      -4.8052      2.00000
     43      -4.7152      2.00000
     44      -4.7152      2.00000
     45       2.3038      2.00000
     46       2.3038      2.00000
     47       2.3644      2.00000
     48       2.3644      2.00000
     49       2.6174      2.00000
     50       2.6174      2.00000
     51       2.9632      2.00000
     52       2.9632      2.00000
     53       3.1066      2.00000
     54       3.1066      2.00000
     55       3.2128      2.00000
     56       3.2128      2.00000
     57       3.3238      2.00000
     58       3.3238      2.00000
     59       3.6964      2.00000
     60       3.6964      2.00000
     61       3.8596      2.00000
     62       3.8596      2.00000
     63       3.9273      2.00000
     64       3.9273      2.00000
     65       4.2534      2.00000
     66       4.2534      2.00000
     67       4.4698      2.00000
     68       4.4698      2.00000
     69       4.5425      2.00000
     70       4.5425      2.00000
     71       4.6818      2.00000
     72       4.6818      2.00000
     73       4.8060      2.00000
     74       4.8060      2.00000
     75       5.0214      2.00000
     76       5.0214      2.00000
     77       5.1683      2.00000
     78       5.1683      2.00000
     79       5.6177      2.00000
     80       5.6177      2.00000
     81       7.3351      1.62532
     82       7.3351      1.62531
     83       7.4303      0.87783
     84       7.4303      0.87782
     85       7.4779      0.50179
     86       7.4779      0.50178
     87       7.5162      0.25776
     88       7.5162      0.25774
     89       7.5366      0.15652
     90       7.5366      0.15651
     91       7.5417      0.13425
     92       7.5417      0.13424
     93       7.5616      0.06075
     94       7.5616      0.06074
     95       7.5771      0.01657
     96       7.5771      0.01657
     97       7.6071     -0.04004
     98       7.6071     -0.04005
     99       7.6173     -0.05176
    100       7.6173     -0.05178
    101       7.6519     -0.07028
    102       7.6521     -0.07031
    103       7.6590     -0.07089
    104       7.6642     -0.07083

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4364      2.00000
      2     -27.4364      2.00000
      3     -27.4364      2.00000
      4     -27.4364      2.00000
      5     -27.3971      2.00000
      6     -27.3971      2.00000
      7     -27.3971      2.00000
      8     -27.3971      2.00000
      9     -10.9288      2.00000
     10     -10.9288      2.00000
     11     -10.9288      2.00000
     12     -10.9288      2.00000
     13     -10.7178      2.00000
     14     -10.7178      2.00000
     15     -10.7178      2.00000
     16     -10.7178      2.00000
     17     -10.4784      2.00000
     18     -10.4784      2.00000
     19     -10.4784      2.00000
     20     -10.4784      2.00000
     21     -10.3372      2.00000
     22     -10.3372      2.00000
     23     -10.3372      2.00000
     24     -10.3372      2.00000
     25     -10.2618      2.00000
     26     -10.2618      2.00000
     27     -10.2618      2.00000
     28     -10.2618      2.00000
     29     -10.1614      2.00000
     30     -10.1614      2.00000
     31     -10.1614      2.00000
     32     -10.1614      2.00000
     33      -5.4740      2.00000
     34      -5.4740      2.00000
     35      -5.4740      2.00000
     36      -5.4740      2.00000
     37      -5.1232      2.00000
     38      -5.1232      2.00000
     39      -5.1232      2.00000
     40      -5.1232      2.00000
     41      -4.6815      2.00000
     42      -4.6815      2.00000
     43      -4.6815      2.00000
     44      -4.6815      2.00000
     45       2.3438      2.00000
     46       2.3438      2.00000
     47       2.3438      2.00000
     48       2.3438      2.00000
     49       2.7421      2.00000
     50       2.7421      2.00000
     51       2.7421      2.00000
     52       2.7421      2.00000
     53       3.0404      2.00000
     54       3.0404      2.00000
     55       3.0404      2.00000
     56       3.0404      2.00000
     57       3.5648      2.00000
     58       3.5648      2.00000
     59       3.5648      2.00000
     60       3.5648      2.00000
     61       3.9386      2.00000
     62       3.9386      2.00000
     63       3.9386      2.00000
     64       3.9386      2.00000
     65       4.2980      2.00000
     66       4.2980      2.00000
     67       4.2980      2.00000
     68       4.2980      2.00000
     69       4.5615      2.00000
     70       4.5615      2.00000
     71       4.5615      2.00000
     72       4.5615      2.00000
     73       4.8973      2.00000
     74       4.8973      2.00000
     75       4.8973      2.00000
     76       4.8973      2.00000
     77       5.4506      2.00000
     78       5.4506      2.00000
     79       5.4506      2.00000
     80       5.4506      2.00000
     81       7.3859      1.24966
     82       7.3859      1.24965
     83       7.3859      1.24962
     84       7.3859      1.24961
     85       7.4987      0.36100
     86       7.4987      0.36099
     87       7.4987      0.36099
     88       7.4987      0.36097
     89       7.5427      0.13011
     90       7.5427      0.13010
     91       7.5427      0.13010
     92       7.5427      0.13008
     93       7.5677      0.04209
     94       7.5677      0.04208
     95       7.5677      0.04208
     96       7.5677      0.04208
     97       7.6371     -0.06588
     98       7.6371     -0.06588
     99       7.6371     -0.06588
    100       7.6372     -0.06594
    101       7.6704     -0.07025
    102       7.6705     -0.07023
    103       7.6706     -0.07021
    104       7.6767     -0.06916

 k-point    16 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4828      2.00000
      2     -27.4828      2.00000
      3     -27.4484      2.00000
      4     -27.4484      2.00000
      5     -27.4289      2.00000
      6     -27.4289      2.00000
      7     -27.4153      2.00000
      8     -27.4153      2.00000
      9     -10.9438      2.00000
     10     -10.9438      2.00000
     11     -10.7926      2.00000
     12     -10.7926      2.00000
     13     -10.7171      2.00000
     14     -10.7171      2.00000
     15     -10.4827      2.00000
     16     -10.4827      2.00000
     17     -10.3133      2.00000
     18     -10.3133      2.00000
     19     -10.2660      2.00000
     20     -10.2660      2.00000
     21     -10.2265      2.00000
     22     -10.2265      2.00000
     23     -10.1976      2.00000
     24     -10.1976      2.00000
     25     -10.1494      2.00000
     26     -10.1494      2.00000
     27     -10.1474      2.00000
     28     -10.1474      2.00000
     29     -10.1237      2.00000
     30     -10.1237      2.00000
     31     -10.0974      2.00000
     32     -10.0974      2.00000
     33      -6.1373      2.00000
     34      -6.1373      2.00000
     35      -5.3432      2.00000
     36      -5.3432      2.00000
     37      -5.1204      2.00000
     38      -5.1204      2.00000
     39      -4.9187      2.00000
     40      -4.9187      2.00000
     41      -4.7571      2.00000
     42      -4.7571      2.00000
     43      -4.5572      2.00000
     44      -4.5572      2.00000
     45       1.8787      2.00000
     46       1.8787      2.00000
     47       2.5094      2.00000
     48       2.5094      2.00000
     49       2.8957      2.00000
     50       2.8957      2.00000
     51       3.1468      2.00000
     52       3.1468      2.00000
     53       3.1833      2.00000
     54       3.1833      2.00000
     55       3.5544      2.00000
     56       3.5544      2.00000
     57       3.6067      2.00000
     58       3.6067      2.00000
     59       3.7094      2.00000
     60       3.7094      2.00000
     61       3.8390      2.00000
     62       3.8390      2.00000
     63       4.0356      2.00000
     64       4.0356      2.00000
     65       4.3408      2.00000
     66       4.3409      2.00000
     67       4.3600      2.00000
     68       4.3600      2.00000
     69       4.5213      2.00000
     70       4.5213      2.00000
     71       4.7262      2.00000
     72       4.7262      2.00000
     73       4.9038      2.00000
     74       4.9038      2.00000
     75       5.2986      2.00000
     76       5.2986      2.00000
     77       5.3604      2.00000
     78       5.3604      2.00000
     79       5.5648      2.00000
     80       5.5648      2.00000
     81       6.8428      2.00039
     82       6.8428      2.00039
     83       7.3666      1.40303
     84       7.3666      1.40300
     85       7.4287      0.89128
     86       7.4287      0.89124
     87       7.4991      0.35838
     88       7.4991      0.35837
     89       7.5417      0.13427
     90       7.5417      0.13426
     91       7.5612      0.06224
     92       7.5612      0.06224
     93       7.5789      0.01228
     94       7.5789      0.01227
     95       7.5907     -0.01336
     96       7.5907     -0.01336
     97       7.6006     -0.03073
     98       7.6006     -0.03073
     99       7.6095     -0.04309
    100       7.6095     -0.04309
    101       7.6128     -0.04699
    102       7.6128     -0.04700
    103       7.6619     -0.07091
    104       7.6619     -0.07091

 k-point    17 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4783      2.00000
      2     -27.4783      2.00000
      3     -27.4445      2.00000
      4     -27.4445      2.00000
      5     -27.4248      2.00000
      6     -27.4248      2.00000
      7     -27.4120      2.00000
      8     -27.4120      2.00000
      9     -10.8989      2.00000
     10     -10.8989      2.00000
     11     -10.7545      2.00000
     12     -10.7545      2.00000
     13     -10.6989      2.00000
     14     -10.6989      2.00000
     15     -10.4862      2.00000
     16     -10.4862      2.00000
     17     -10.3687      2.00000
     18     -10.3687      2.00000
     19     -10.3197      2.00000
     20     -10.3197      2.00000
     21     -10.2506      2.00000
     22     -10.2506      2.00000
     23     -10.2257      2.00000
     24     -10.2257      2.00000
     25     -10.2052      2.00000
     26     -10.2052      2.00000
     27     -10.1958      2.00000
     28     -10.1958      2.00000
     29     -10.1617      2.00000
     30     -10.1617      2.00000
     31     -10.1334      2.00000
     32     -10.1334      2.00000
     33      -5.9652      2.00000
     34      -5.9652      2.00000
     35      -5.2673      2.00000
     36      -5.2673      2.00000
     37      -5.0718      2.00000
     38      -5.0718      2.00000
     39      -4.9641      2.00000
     40      -4.9641      2.00000
     41      -4.8518      2.00000
     42      -4.8518      2.00000
     43      -4.6388      2.00000
     44      -4.6388      2.00000
     45       2.0935      2.00000
     46       2.0935      2.00000
     47       2.4688      2.00000
     48       2.4688      2.00000
     49       2.9284      2.00000
     50       2.9284      2.00000
     51       3.0954      2.00000
     52       3.0954      2.00000
     53       3.2767      2.00000
     54       3.2767      2.00000
     55       3.3931      2.00000
     56       3.3931      2.00000
     57       3.5467      2.00000
     58       3.5468      2.00000
     59       3.6764      2.00000
     60       3.6764      2.00000
     61       3.9965      2.00000
     62       3.9965      2.00000
     63       4.0066      2.00000
     64       4.0066      2.00000
     65       4.0971      2.00000
     66       4.0971      2.00000
     67       4.3990      2.00000
     68       4.3990      2.00000
     69       4.5184      2.00000
     70       4.5184      2.00000
     71       4.6311      2.00000
     72       4.6311      2.00000
     73       4.9222      2.00000
     74       4.9222      2.00000
     75       5.0298      2.00000
     76       5.0298      2.00000
     77       5.4570      2.00000
     78       5.4570      2.00000
     79       5.5527      2.00000
     80       5.5527      2.00000
     81       6.9990      2.01207
     82       6.9990      2.01207
     83       7.3985      1.14578
     84       7.3985      1.14576
     85       7.4447      0.75818
     86       7.4447      0.75817
     87       7.4820      0.47243
     88       7.4820      0.47243
     89       7.5373      0.15342
     90       7.5373      0.15341
     91       7.5468      0.11351
     92       7.5468      0.11351
     93       7.5774      0.01579
     94       7.5774      0.01579
     95       7.5842     -0.00007
     96       7.5842     -0.00007
     97       7.5887     -0.00959
     98       7.5887     -0.00959
     99       7.6071     -0.04002
    100       7.6071     -0.04003
    101       7.6141     -0.04846
    102       7.6141     -0.04846
    103       7.6584     -0.07087
    104       7.6584     -0.07087

 k-point    18 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4671      2.00000
      2     -27.4671      2.00000
      3     -27.4352      2.00000
      4     -27.4352      2.00000
      5     -27.4145      2.00000
      6     -27.4145      2.00000
      7     -27.4046      2.00000
      8     -27.4046      2.00000
      9     -10.7814      2.00000
     10     -10.7814      2.00000
     11     -10.7316      2.00000
     12     -10.7316      2.00000
     13     -10.6690      2.00000
     14     -10.6690      2.00000
     15     -10.5853      2.00000
     16     -10.5853      2.00000
     17     -10.5074      2.00000
     18     -10.5074      2.00000
     19     -10.4718      2.00000
     20     -10.4718      2.00000
     21     -10.3589      2.00000
     22     -10.3589      2.00000
     23     -10.3233      2.00000
     24     -10.3233      2.00000
     25     -10.2498      2.00000
     26     -10.2498      2.00000
     27     -10.2149      2.00000
     28     -10.2149      2.00000
     29     -10.1928      2.00000
     30     -10.1928      2.00000
     31     -10.1187      2.00000
     32     -10.1187      2.00000
     33      -5.5922      2.00000
     34      -5.5922      2.00000
     35      -5.2550      2.00000
     36      -5.2550      2.00000
     37      -5.1151      2.00000
     38      -5.1151      2.00000
     39      -5.0110      2.00000
     40      -5.0110      2.00000
     41      -4.8585      2.00000
     42      -4.8585      2.00000
     43      -4.8078      2.00000
     44      -4.8078      2.00000
     45       2.4174      2.00000
     46       2.4174      2.00000
     47       2.6294      2.00000
     48       2.6294      2.00000
     49       2.8137      2.00000
     50       2.8137      2.00000
     51       2.8957      2.00000
     52       2.8957      2.00000
     53       3.0979      2.00000
     54       3.0979      2.00000
     55       3.3057      2.00000
     56       3.3057      2.00000
     57       3.5310      2.00000
     58       3.5310      2.00000
     59       3.7877      2.00000
     60       3.7877      2.00000
     61       3.8904      2.00000
     62       3.8904      2.00000
     63       3.9403      2.00000
     64       3.9403      2.00000
     65       4.1895      2.00000
     66       4.1895      2.00000
     67       4.3730      2.00000
     68       4.3730      2.00000
     69       4.4681      2.00000
     70       4.4681      2.00000
     71       4.6258      2.00000
     72       4.6258      2.00000
     73       4.6564      2.00000
     74       4.6564      2.00000
     75       5.0275      2.00000
     76       5.0275      2.00000
     77       5.2260      2.00000
     78       5.2260      2.00000
     79       5.4936      2.00000
     80       5.4936      2.00000
     81       7.2711      1.93574
     82       7.2711      1.93573
     83       7.4398      0.79843
     84       7.4398      0.79842
     85       7.4678      0.57616
     86       7.4678      0.57616
     87       7.4838      0.45948
     88       7.4838      0.45947
     89       7.5105      0.28967
     90       7.5105      0.28966
     91       7.5269      0.20215
     92       7.5269      0.20214
     93       7.5571      0.07577
     94       7.5571      0.07577
     95       7.5579      0.07291
     96       7.5579      0.07291
     97       7.6003     -0.03019
     98       7.6003     -0.03019
     99       7.6194     -0.05379
    100       7.6194     -0.05379
    101       7.6281     -0.06079
    102       7.6281     -0.06079
    103       7.6607     -0.07092
    104       7.6607     -0.07092

 k-point    19 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4559      2.00000
      2     -27.4558      2.00000
      3     -27.4257      2.00000
      4     -27.4257      2.00000
      5     -27.4033      2.00000
      6     -27.4033      2.00000
      7     -27.3978      2.00000
      8     -27.3978      2.00000
      9     -10.9378      2.00000
     10     -10.9378      2.00000
     11     -10.7259      2.00000
     12     -10.7259      2.00000
     13     -10.7006      2.00000
     14     -10.7006      2.00000
     15     -10.6409      2.00000
     16     -10.6409      2.00000
     17     -10.5616      2.00000
     18     -10.5616      2.00000
     19     -10.4985      2.00000
     20     -10.4985      2.00000
     21     -10.4429      2.00000
     22     -10.4429      2.00000
     23     -10.3451      2.00000
     24     -10.3451      2.00000
     25     -10.2488      2.00000
     26     -10.2488      2.00000
     27     -10.2244      2.00000
     28     -10.2244      2.00000
     29     -10.1879      2.00000
     30     -10.1879      2.00000
     31     -10.1034      2.00000
     32     -10.1034      2.00000
     33      -5.5814      2.00000
     34      -5.5813      2.00000
     35      -5.2618      2.00000
     36      -5.2618      2.00000
     37      -5.1432      2.00000
     38      -5.1432      2.00000
     39      -5.0566      2.00000
     40      -5.0566      2.00000
     41      -4.7857      2.00000
     42      -4.7856      2.00000
     43      -4.7583      2.00000
     44      -4.7583      2.00000
     45       2.3932      2.00000
     46       2.3932      2.00000
     47       2.4960      2.00000
     48       2.4960      2.00000
     49       2.6109      2.00000
     50       2.6109      2.00000
     51       2.9291      2.00000
     52       2.9291      2.00000
     53       3.0702      2.00000
     54       3.0702      2.00000
     55       3.3386      2.00000
     56       3.3386      2.00000
     57       3.6244      2.00000
     58       3.6244      2.00000
     59       3.7178      2.00000
     60       3.7178      2.00000
     61       3.8983      2.00000
     62       3.8983      2.00000
     63       4.0840      2.00000
     64       4.0840      2.00000
     65       4.1760      2.00000
     66       4.1760      2.00000
     67       4.3210      2.00000
     68       4.3210      2.00000
     69       4.4545      2.00000
     70       4.4545      2.00000
     71       4.6907      2.00000
     72       4.6907      2.00000
     73       4.7658      2.00000
     74       4.7658      2.00000
     75       4.9151      2.00000
     76       4.9151      2.00000
     77       4.9769      2.00000
     78       4.9769      2.00000
     79       5.3235      2.00000
     80       5.3235      2.00000
     81       7.4107      1.04318
     82       7.4107      1.04316
     83       7.4391      0.80398
     84       7.4391      0.80397
     85       7.4651      0.59644
     86       7.4651      0.59641
     87       7.4788      0.49537
     88       7.4788      0.49536
     89       7.5123      0.27958
     90       7.5123      0.27957
     91       7.5380      0.15011
     92       7.5380      0.15010
     93       7.5467      0.11426
     94       7.5467      0.11426
     95       7.5565      0.07775
     96       7.5565      0.07775
     97       7.6227     -0.05667
     98       7.6227     -0.05668
     99       7.6336     -0.06412
    100       7.6336     -0.06412
    101       7.6524     -0.07035
    102       7.6525     -0.07036
    103       7.6808     -0.06822
    104       7.6818     -0.06798

 k-point    20 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4512      2.00000
      2     -27.4512      2.00000
      3     -27.4215      2.00000
      4     -27.4215      2.00000
      5     -27.3976      2.00000
      6     -27.3976      2.00000
      7     -27.3961      2.00000
      8     -27.3961      2.00000
      9     -11.0282      2.00000
     10     -11.0282      2.00000
     11     -10.7898      2.00000
     12     -10.7898      2.00000
     13     -10.7707      2.00000
     14     -10.7707      2.00000
     15     -10.6137      2.00000
     16     -10.6137      2.00000
     17     -10.5760      2.00000
     18     -10.5760      2.00000
     19     -10.4507      2.00000
     20     -10.4507      2.00000
     21     -10.4020      2.00000
     22     -10.4020      2.00000
     23     -10.3325      2.00000
     24     -10.3325      2.00000
     25     -10.3087      2.00000
     26     -10.3087      2.00000
     27     -10.2143      2.00000
     28     -10.2143      2.00000
     29     -10.1819      2.00000
     30     -10.1819      2.00000
     31     -10.0972      2.00000
     32     -10.0972      2.00000
     33      -5.6834      2.00000
     34      -5.6834      2.00000
     35      -5.2852      2.00000
     36      -5.2852      2.00000
     37      -5.2429      2.00000
     38      -5.2429      2.00000
     39      -4.8336      2.00000
     40      -4.8336      2.00000
     41      -4.8105      2.00000
     42      -4.8105      2.00000
     43      -4.7247      2.00000
     44      -4.7247      2.00000
     45       2.2509      2.00000
     46       2.2509      2.00000
     47       2.4409      2.00000
     48       2.4409      2.00000
     49       2.6139      2.00000
     50       2.6139      2.00000
     51       2.7749      2.00000
     52       2.7749      2.00000
     53       3.0907      2.00000
     54       3.0907      2.00000
     55       3.5335      2.00000
     56       3.5335      2.00000
     57       3.5823      2.00000
     58       3.5823      2.00000
     59       3.7241      2.00000
     60       3.7241      2.00000
     61       3.9622      2.00000
     62       3.9622      2.00000
     63       4.0745      2.00000
     64       4.0745      2.00000
     65       4.2377      2.00000
     66       4.2377      2.00000
     67       4.3456      2.00000
     68       4.3456      2.00000
     69       4.4661      2.00000
     70       4.4661      2.00000
     71       4.5331      2.00000
     72       4.5331      2.00000
     73       4.8850      2.00000
     74       4.8850      2.00000
     75       4.8892      2.00000
     76       4.8892      2.00000
     77       4.9942      2.00000
     78       4.9942      2.00000
     79       5.1855      2.00000
     80       5.1855      2.00000
     81       7.4094      1.05431
     82       7.4094      1.05428
     83       7.4176      0.98479
     84       7.4176      0.98478
     85       7.4728      0.53863
     86       7.4728      0.53862
     87       7.4994      0.35641
     88       7.4994      0.35638
     89       7.5260      0.20661
     90       7.5260      0.20659
     91       7.5314      0.18015
     92       7.5314      0.18013
     93       7.5508      0.09818
     94       7.5508      0.09817
     95       7.5610      0.06263
     96       7.5610      0.06262
     97       7.6360     -0.06536
     98       7.6361     -0.06539
     99       7.6531     -0.07044
    100       7.6532     -0.07045
    101       7.6575     -0.07083
    102       7.6575     -0.07083
    103       7.6923     -0.06479
    104       7.6956     -0.06363

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4776      2.00000
      2     -27.4776      2.00000
      3     -27.4527      2.00000
      4     -27.4527      2.00000
      5     -27.4280      2.00000
      6     -27.4280      2.00000
      7     -27.4166      2.00000
      8     -27.4166      2.00000
      9     -10.9036      2.00000
     10     -10.9036      2.00000
     11     -10.7925      2.00000
     12     -10.7925      2.00000
     13     -10.6936      2.00000
     14     -10.6936      2.00000
     15     -10.4804      2.00000
     16     -10.4804      2.00000
     17     -10.3567      2.00000
     18     -10.3567      2.00000
     19     -10.2696      2.00000
     20     -10.2696      2.00000
     21     -10.2329      2.00000
     22     -10.2329      2.00000
     23     -10.2134      2.00000
     24     -10.2134      2.00000
     25     -10.1547      2.00000
     26     -10.1547      2.00000
     27     -10.1483      2.00000
     28     -10.1483      2.00000
     29     -10.1349      2.00000
     30     -10.1349      2.00000
     31     -10.1009      2.00000
     32     -10.1009      2.00000
     33      -5.9724      2.00000
     34      -5.9724      2.00000
     35      -5.3348      2.00000
     36      -5.3348      2.00000
     37      -5.1556      2.00000
     38      -5.1556      2.00000
     39      -5.0104      2.00000
     40      -5.0104      2.00000
     41      -4.7603      2.00000
     42      -4.7603      2.00000
     43      -4.6107      2.00000
     44      -4.6107      2.00000
     45       2.0229      2.00000
     46       2.0229      2.00000
     47       2.5742      2.00000
     48       2.5742      2.00000
     49       2.9815      2.00000
     50       2.9815      2.00000
     51       3.1377      2.00000
     52       3.1377      2.00000
     53       3.2845      2.00000
     54       3.2845      2.00000
     55       3.2980      2.00000
     56       3.2980      2.00000
     57       3.4647      2.00000
     58       3.4647      2.00000
     59       3.6284      2.00000
     60       3.6284      2.00000
     61       3.8631      2.00000
     62       3.8632      2.00000
     63       3.9213      2.00000
     64       3.9213      2.00000
     65       4.2541      2.00000
     66       4.2541      2.00000
     67       4.4957      2.00000
     68       4.4957      2.00000
     69       4.6911      2.00000
     70       4.6911      2.00000
     71       4.6974      2.00000
     72       4.6974      2.00000
     73       4.9240      2.00000
     74       4.9240      2.00000
     75       5.1633      2.00000
     76       5.1633      2.00000
     77       5.3036      2.00000
     78       5.3036      2.00000
     79       5.6948      2.00000
     80       5.6949      2.00000
     81       7.0024      2.01279
     82       7.0024      2.01279
     83       7.3717      1.36360
     84       7.3717      1.36358
     85       7.4343      0.84385
     86       7.4344      0.84380
     87       7.4923      0.40197
     88       7.4923      0.40196
     89       7.5298      0.18806
     90       7.5298      0.18804
     91       7.5554      0.08176
     92       7.5554      0.08175
     93       7.5706      0.03386
     94       7.5706      0.03386
     95       7.5924     -0.01668
     96       7.5924     -0.01668
     97       7.6047     -0.03679
     98       7.6047     -0.03679
     99       7.6107     -0.04459
    100       7.6107     -0.04459
    101       7.6245     -0.05813
    102       7.6245     -0.05813
    103       7.6639     -0.07084
    104       7.6639     -0.07084

 k-point    22 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4732      2.00000
      2     -27.4732      2.00000
      3     -27.4489      2.00000
      4     -27.4489      2.00000
      5     -27.4240      2.00000
      6     -27.4240      2.00000
      7     -27.4134      2.00000
      8     -27.4134      2.00000
      9     -10.8627      2.00000
     10     -10.8627      2.00000
     11     -10.7569      2.00000
     12     -10.7569      2.00000
     13     -10.6810      2.00000
     14     -10.6810      2.00000
     15     -10.4744      2.00000
     16     -10.4744      2.00000
     17     -10.4069      2.00000
     18     -10.4069      2.00000
     19     -10.3126      2.00000
     20     -10.3126      2.00000
     21     -10.2592      2.00000
     22     -10.2592      2.00000
     23     -10.2214      2.00000
     24     -10.2214      2.00000
     25     -10.2150      2.00000
     26     -10.2150      2.00000
     27     -10.2039      2.00000
     28     -10.2039      2.00000
     29     -10.1740      2.00000
     30     -10.1740      2.00000
     31     -10.1497      2.00000
     32     -10.1497      2.00000
     33      -5.8276      2.00000
     34      -5.8276      2.00000
     35      -5.2675      2.00000
     36      -5.2675      2.00000
     37      -5.1213      2.00000
     38      -5.1213      2.00000
     39      -5.0105      2.00000
     40      -5.0105      2.00000
     41      -4.8355      2.00000
     42      -4.8355      2.00000
     43      -4.6968      2.00000
     44      -4.6968      2.00000
     45       2.1605      2.00000
     46       2.1605      2.00000
     47       2.5236      2.00000
     48       2.5236      2.00000
     49       2.9628      2.00000
     50       2.9628      2.00000
     51       3.0640      2.00000
     52       3.0640      2.00000
     53       3.1469      2.00000
     54       3.1469      2.00000
     55       3.3864      2.00000
     56       3.3864      2.00000
     57       3.5242      2.00000
     58       3.5242      2.00000
     59       3.6004      2.00000
     60       3.6004      2.00000
     61       3.8330      2.00000
     62       3.8330      2.00000
     63       4.0095      2.00000
     64       4.0095      2.00000
     65       4.1501      2.00000
     66       4.1501      2.00000
     67       4.4832      2.00000
     68       4.4832      2.00000
     69       4.5912      2.00000
     70       4.5912      2.00000
     71       4.7713      2.00000
     72       4.7713      2.00000
     73       4.8558      2.00000
     74       4.8558      2.00000
     75       5.0452      2.00000
     76       5.0452      2.00000
     77       5.3626      2.00000
     78       5.3626      2.00000
     79       5.6255      2.00000
     80       5.6255      2.00000
     81       7.1157      2.05524
     82       7.1157      2.05525
     83       7.3979      1.15111
     84       7.3979      1.15110
     85       7.4584      0.64843
     86       7.4584      0.64840
     87       7.4768      0.50939
     88       7.4768      0.50939
     89       7.5260      0.20637
     90       7.5260      0.20635
     91       7.5477      0.11030
     92       7.5477      0.11029
     93       7.5662      0.04649
     94       7.5662      0.04649
     95       7.5839      0.00056
     96       7.5839      0.00056
     97       7.5973     -0.02532
     98       7.5973     -0.02533
     99       7.6154     -0.04986
    100       7.6154     -0.04986
    101       7.6272     -0.06015
    102       7.6272     -0.06015
    103       7.6556     -0.07070
    104       7.6556     -0.07070

 k-point    23 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4622      2.00000
      2     -27.4622      2.00000
      3     -27.4395      2.00000
      4     -27.4395      2.00000
      5     -27.4138      2.00000
      6     -27.4138      2.00000
      7     -27.4057      2.00000
      8     -27.4057      2.00000
      9     -10.7622      2.00000
     10     -10.7622      2.00000
     11     -10.7256      2.00000
     12     -10.7256      2.00000
     13     -10.6750      2.00000
     14     -10.6750      2.00000
     15     -10.5959      2.00000
     16     -10.5959      2.00000
     17     -10.4968      2.00000
     18     -10.4968      2.00000
     19     -10.4343      2.00000
     20     -10.4343      2.00000
     21     -10.3755      2.00000
     22     -10.3755      2.00000
     23     -10.3261      2.00000
     24     -10.3261      2.00000
     25     -10.2596      2.00000
     26     -10.2596      2.00000
     27     -10.2238      2.00000
     28     -10.2238      2.00000
     29     -10.1950      2.00000
     30     -10.1950      2.00000
     31     -10.1437      2.00000
     32     -10.1437      2.00000
     33      -5.5340      2.00000
     34      -5.5340      2.00000
     35      -5.2633      2.00000
     36      -5.2633      2.00000
     37      -5.0972      2.00000
     38      -5.0972      2.00000
     39      -5.0095      2.00000
     40      -5.0095      2.00000
     41      -4.8844      2.00000
     42      -4.8844      2.00000
     43      -4.8357      2.00000
     44      -4.8357      2.00000
     45       2.3786      2.00000
     46       2.3787      2.00000
     47       2.4981      2.00000
     48       2.4981      2.00000
     49       2.6812      2.00000
     50       2.6812      2.00000
     51       3.0012      2.00000
     52       3.0012      2.00000
     53       3.1599      2.00000
     54       3.1599      2.00000
     55       3.3360      2.00000
     56       3.3360      2.00000
     57       3.5310      2.00000
     58       3.5310      2.00000
     59       3.6630      2.00000
     60       3.6630      2.00000
     61       3.8457      2.00000
     62       3.8457      2.00000
     63       3.9224      2.00000
     64       3.9224      2.00000
     65       4.1711      2.00000
     66       4.1711      2.00000
     67       4.4490      2.00000
     68       4.4490      2.00000
     69       4.5209      2.00000
     70       4.5209      2.00000
     71       4.6951      2.00000
     72       4.6951      2.00000
     73       4.7643      2.00000
     74       4.7643      2.00000
     75       5.0444      2.00000
     76       5.0444      2.00000
     77       5.2963      2.00000
     78       5.2963      2.00000
     79       5.4853      2.00000
     80       5.4853      2.00000
     81       7.2972      1.83393
     82       7.2972      1.83392
     83       7.4194      0.96950
     84       7.4194      0.96949
     85       7.4659      0.59058
     86       7.4659      0.59058
     87       7.5032      0.33309
     88       7.5032      0.33308
     89       7.5166      0.25543
     90       7.5166      0.25542
     91       7.5327      0.17422
     92       7.5327      0.17422
     93       7.5519      0.09422
     94       7.5519      0.09421
     95       7.5745      0.02316
     96       7.5745      0.02316
     97       7.5971     -0.02500
     98       7.5971     -0.02501
     99       7.6213     -0.05551
    100       7.6213     -0.05551
    101       7.6400     -0.06712
    102       7.6400     -0.06713
    103       7.6489     -0.06975
    104       7.6497     -0.06990

 k-point    24 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4513      2.00000
      2     -27.4513      2.00000
      3     -27.4298      2.00000
      4     -27.4298      2.00000
      5     -27.4029      2.00000
      6     -27.4029      2.00000
      7     -27.3984      2.00000
      8     -27.3984      2.00000
      9     -10.9118      2.00000
     10     -10.9118      2.00000
     11     -10.7719      2.00000
     12     -10.7719      2.00000
     13     -10.7267      2.00000
     14     -10.7267      2.00000
     15     -10.6140      2.00000
     16     -10.6140      2.00000
     17     -10.5410      2.00000
     18     -10.5410      2.00000
     19     -10.4913      2.00000
     20     -10.4913      2.00000
     21     -10.4340      2.00000
     22     -10.4340      2.00000
     23     -10.3194      2.00000
     24     -10.3194      2.00000
     25     -10.2635      2.00000
     26     -10.2635      2.00000
     27     -10.2347      2.00000
     28     -10.2347      2.00000
     29     -10.1820      2.00000
     30     -10.1820      2.00000
     31     -10.1315      2.00000
     32     -10.1315      2.00000
     33      -5.5252      2.00000
     34      -5.5252      2.00000
     35      -5.3205      2.00000
     36      -5.3205      2.00000
     37      -5.1631      2.00000
     38      -5.1631      2.00000
     39      -5.0128      2.00000
     40      -5.0128      2.00000
     41      -4.8243      2.00000
     42      -4.8243      2.00000
     43      -4.7251      2.00000
     44      -4.7251      2.00000
     45       2.2845      2.00000
     46       2.2845      2.00000
     47       2.4757      2.00000
     48       2.4757      2.00000
     49       2.7428      2.00000
     50       2.7428      2.00000
     51       2.8642      2.00000
     52       2.8642      2.00000
     53       3.0224      2.00000
     54       3.0224      2.00000
     55       3.2900      2.00000
     56       3.2900      2.00000
     57       3.4641      2.00000
     58       3.4641      2.00000
     59       3.6790      2.00000
     60       3.6790      2.00000
     61       3.9221      2.00000
     62       3.9221      2.00000
     63       3.9844      2.00000
     64       3.9844      2.00000
     65       4.2465      2.00000
     66       4.2465      2.00000
     67       4.3284      2.00000
     68       4.3284      2.00000
     69       4.5212      2.00000
     70       4.5212      2.00000
     71       4.7060      2.00000
     72       4.7060      2.00000
     73       4.8003      2.00000
     74       4.8003      2.00000
     75       4.9907      2.00000
     76       4.9907      2.00000
     77       5.1235      2.00000
     78       5.1235      2.00000
     79       5.4177      2.00000
     80       5.4177      2.00000
     81       7.3601      1.45165
     82       7.3601      1.45164
     83       7.4334      0.85141
     84       7.4334      0.85140
     85       7.4763      0.51327
     86       7.4763      0.51325
     87       7.4968      0.37302
     88       7.4968      0.37301
     89       7.5247      0.21288
     90       7.5247      0.21287
     91       7.5420      0.13305
     92       7.5420      0.13304
     93       7.5538      0.08753
     94       7.5538      0.08753
     95       7.5722      0.02947
     96       7.5722      0.02947
     97       7.6190     -0.05342
     98       7.6190     -0.05342
     99       7.6305     -0.06233
    100       7.6305     -0.06233
    101       7.6488     -0.06972
    102       7.6488     -0.06972
    103       7.6575     -0.07083
    104       7.6575     -0.07083

 k-point    25 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4468      2.00000
      2     -27.4468      2.00000
      3     -27.4257      2.00000
      4     -27.4257      2.00000
      5     -27.3974      2.00000
      6     -27.3974      2.00000
      7     -27.3965      2.00000
      8     -27.3965      2.00000
      9     -10.9968      2.00000
     10     -10.9968      2.00000
     11     -10.8408      2.00000
     12     -10.8408      2.00000
     13     -10.7745      2.00000
     14     -10.7745      2.00000
     15     -10.6456      2.00000
     16     -10.6456      2.00000
     17     -10.5178      2.00000
     18     -10.5178      2.00000
     19     -10.4558      2.00000
     20     -10.4558      2.00000
     21     -10.4051      2.00000
     22     -10.4051      2.00000
     23     -10.3048      2.00000
     24     -10.3048      2.00000
     25     -10.2840      2.00000
     26     -10.2840      2.00000
     27     -10.2408      2.00000
     28     -10.2407      2.00000
     29     -10.1778      2.00000
     30     -10.1778      2.00000
     31     -10.1246      2.00000
     32     -10.1246      2.00000
     33      -5.6018      2.00000
     34      -5.6018      2.00000
     35      -5.3575      2.00000
     36      -5.3575      2.00000
     37      -5.2517      2.00000
     38      -5.2517      2.00000
     39      -4.9055      2.00000
     40      -4.9055      2.00000
     41      -4.7463      2.00000
     42      -4.7463      2.00000
     43      -4.7061      2.00000
     44      -4.7061      2.00000
     45       2.2937      2.00000
     46       2.2937      2.00000
     47       2.4059      2.00000
     48       2.4059      2.00000
     49       2.6394      2.00000
     50       2.6394      2.00000
     51       2.8050      2.00000
     52       2.8050      2.00000
     53       3.0812      2.00000
     54       3.0812      2.00000
     55       3.2506      2.00000
     56       3.2506      2.00000
     57       3.3908      2.00000
     58       3.3908      2.00000
     59       3.7415      2.00000
     60       3.7415      2.00000
     61       4.0000      2.00000
     62       4.0001      2.00000
     63       4.0167      2.00000
     64       4.0167      2.00000
     65       4.2441      2.00000
     66       4.2441      2.00000
     67       4.3189      2.00000
     68       4.3189      2.00000
     69       4.5283      2.00000
     70       4.5283      2.00000
     71       4.6191      2.00000
     72       4.6191      2.00000
     73       4.8484      2.00000
     74       4.8484      2.00000
     75       4.9118      2.00000
     76       4.9118      2.00000
     77       5.2087      2.00000
     78       5.2087      2.00000
     79       5.3294      2.00000
     80       5.3294      2.00000
     81       7.3726      1.35670
     82       7.3726      1.35668
     83       7.4059      1.08382
     84       7.4059      1.08378
     85       7.5007      0.34807
     86       7.5007      0.34806
     87       7.5024      0.33797
     88       7.5024      0.33795
     89       7.5261      0.20590
     90       7.5261      0.20589
     91       7.5400      0.14144
     92       7.5400      0.14143
     93       7.5553      0.08195
     94       7.5553      0.08195
     95       7.5770      0.01696
     96       7.5770      0.01695
     97       7.6317     -0.06303
     98       7.6317     -0.06303
     99       7.6491     -0.06979
    100       7.6491     -0.06979
    101       7.6547     -0.07062
    102       7.6548     -0.07063
    103       7.6760     -0.06931
    104       7.6767     -0.06917

 k-point    26 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4669      2.00000
      2     -27.4669      2.00000
      3     -27.4634      2.00000
      4     -27.4633      2.00000
      5     -27.4262      2.00000
      6     -27.4262      2.00000
      7     -27.4192      2.00000
      8     -27.4192      2.00000
      9     -10.8691      2.00000
     10     -10.8691      2.00000
     11     -10.7839      2.00000
     12     -10.7839      2.00000
     13     -10.6056      2.00000
     14     -10.6056      2.00000
     15     -10.5537      2.00000
     16     -10.5537      2.00000
     17     -10.4233      2.00000
     18     -10.4233      2.00000
     19     -10.2506      2.00000
     20     -10.2506      2.00000
     21     -10.2361      2.00000
     22     -10.2361      2.00000
     23     -10.1879      2.00000
     24     -10.1879      2.00000
     25     -10.1849      2.00000
     26     -10.1849      2.00000
     27     -10.1707      2.00000
     28     -10.1707      2.00000
     29     -10.1322      2.00000
     30     -10.1322      2.00000
     31     -10.1073      2.00000
     32     -10.1073      2.00000
     33      -5.6535      2.00000
     34      -5.6535      2.00000
     35      -5.5220      2.00000
     36      -5.5220      2.00000
     37      -5.1796      2.00000
     38      -5.1796      2.00000
     39      -5.0595      2.00000
     40      -5.0595      2.00000
     41      -4.7901      2.00000
     42      -4.7901      2.00000
     43      -4.6501      2.00000
     44      -4.6501      2.00000
     45       2.3281      2.00000
     46       2.3281      2.00000
     47       2.5016      2.00000
     48       2.5016      2.00000
     49       2.8154      2.00000
     50       2.8154      2.00000
     51       3.2285      2.00000
     52       3.2285      2.00000
     53       3.3318      2.00000
     54       3.3318      2.00000
     55       3.3398      2.00000
     56       3.3398      2.00000
     57       3.4094      2.00000
     58       3.4094      2.00000
     59       3.5744      2.00000
     60       3.5744      2.00000
     61       3.7745      2.00000
     62       3.7745      2.00000
     63       3.8729      2.00000
     64       3.8729      2.00000
     65       4.2025      2.00000
     66       4.2025      2.00000
     67       4.2414      2.00000
     68       4.2414      2.00000
     69       4.6817      2.00000
     70       4.6817      2.00000
     71       4.7923      2.00000
     72       4.7923      2.00000
     73       5.0367      2.00000
     74       5.0367      2.00000
     75       5.2930      2.00000
     76       5.2930      2.00000
     77       5.4029      2.00000
     78       5.4029      2.00000
     79       5.5336      2.00000
     80       5.5336      2.00000
     81       7.1854      2.06912
     82       7.1854      2.06912
     83       7.3632      1.42842
     84       7.3632      1.42841
     85       7.4747      0.52444
     86       7.4747      0.52443
     87       7.4752      0.52131
     88       7.4752      0.52130
     89       7.5038      0.32909
     90       7.5038      0.32908
     91       7.5267      0.20309
     92       7.5267      0.20308
     93       7.5880     -0.00802
     94       7.5880     -0.00802
     95       7.5883     -0.00873
     96       7.5883     -0.00873
     97       7.6072     -0.04011
     98       7.6072     -0.04011
     99       7.6093     -0.04284
    100       7.6093     -0.04285
    101       7.6315     -0.06292
    102       7.6315     -0.06292
    103       7.6785     -0.06878
    104       7.6785     -0.06877

 k-point    27 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4627      2.00000
      2     -27.4627      2.00000
      3     -27.4593      2.00000
      4     -27.4593      2.00000
      5     -27.4223      2.00000
      6     -27.4223      2.00000
      7     -27.4158      2.00000
      8     -27.4158      2.00000
      9     -10.8304      2.00000
     10     -10.8304      2.00000
     11     -10.7551      2.00000
     12     -10.7551      2.00000
     13     -10.5980      2.00000
     14     -10.5980      2.00000
     15     -10.5665      2.00000
     16     -10.5665      2.00000
     17     -10.4131      2.00000
     18     -10.4131      2.00000
     19     -10.2916      2.00000
     20     -10.2916      2.00000
     21     -10.2640      2.00000
     22     -10.2640      2.00000
     23     -10.2500      2.00000
     24     -10.2500      2.00000
     25     -10.2180      2.00000
     26     -10.2180      2.00000
     27     -10.1933      2.00000
     28     -10.1933      2.00000
     29     -10.1835      2.00000
     30     -10.1835      2.00000
     31     -10.1721      2.00000
     32     -10.1721      2.00000
     33      -5.5739      2.00000
     34      -5.5739      2.00000
     35      -5.4304      2.00000
     36      -5.4304      2.00000
     37      -5.1213      2.00000
     38      -5.1213      2.00000
     39      -5.0386      2.00000
     40      -5.0386      2.00000
     41      -4.8658      2.00000
     42      -4.8658      2.00000
     43      -4.7295      2.00000
     44      -4.7295      2.00000
     45       2.3158      2.00000
     46       2.3158      2.00000
     47       2.5009      2.00000
     48       2.5009      2.00000
     49       2.7940      2.00000
     50       2.7940      2.00000
     51       3.0526      2.00000
     52       3.0526      2.00000
     53       3.2768      2.00000
     54       3.2768      2.00000
     55       3.4053      2.00000
     56       3.4053      2.00000
     57       3.4211      2.00000
     58       3.4211      2.00000
     59       3.5744      2.00000
     60       3.5744      2.00000
     61       3.8628      2.00000
     62       3.8628      2.00000
     63       3.8749      2.00000
     64       3.8749      2.00000
     65       4.0118      2.00000
     66       4.0118      2.00000
     67       4.4965      2.00000
     68       4.4965      2.00000
     69       4.8006      2.00000
     70       4.8006      2.00000
     71       4.8670      2.00000
     72       4.8670      2.00000
     73       4.8712      2.00000
     74       4.8712      2.00000
     75       5.0429      2.00000
     76       5.0429      2.00000
     77       5.3361      2.00000
     78       5.3361      2.00000
     79       5.6018      2.00000
     80       5.6018      2.00000
     81       7.2404      2.01445
     82       7.2404      2.01444
     83       7.4032      1.10635
     84       7.4032      1.10634
     85       7.4689      0.56799
     86       7.4689      0.56798
     87       7.4796      0.48929
     88       7.4796      0.48929
     89       7.5039      0.32838
     90       7.5039      0.32838
     91       7.5307      0.18365
     92       7.5307      0.18364
     93       7.5714      0.03156
     94       7.5714      0.03156
     95       7.5909     -0.01380
     96       7.5909     -0.01380
     97       7.6094     -0.04297
     98       7.6094     -0.04297
     99       7.6095     -0.04302
    100       7.6095     -0.04303
    101       7.6314     -0.06290
    102       7.6314     -0.06290
    103       7.6544     -0.07059
    104       7.6544     -0.07059

 k-point    28 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4520      2.00000
      2     -27.4520      2.00000
      3     -27.4495      2.00000
      4     -27.4495      2.00000
      5     -27.4124      2.00000
      6     -27.4124      2.00000
      7     -27.4074      2.00000
      8     -27.4074      2.00000
      9     -10.7379      2.00000
     10     -10.7379      2.00000
     11     -10.7246      2.00000
     12     -10.7246      2.00000
     13     -10.6612      2.00000
     14     -10.6612      2.00000
     15     -10.6385      2.00000
     16     -10.6385      2.00000
     17     -10.4283      2.00000
     18     -10.4283      2.00000
     19     -10.4180      2.00000
     20     -10.4180      2.00000
     21     -10.3729      2.00000
     22     -10.3729      2.00000
     23     -10.3670      2.00000
     24     -10.3670      2.00000
     25     -10.2803      2.00000
     26     -10.2803      2.00000
     27     -10.2394      2.00000
     28     -10.2394      2.00000
     29     -10.1926      2.00000
     30     -10.1926      2.00000
     31     -10.1616      2.00000
     32     -10.1616      2.00000
     33      -5.4539      2.00000
     34      -5.4539      2.00000
     35      -5.2925      2.00000
     36      -5.2925      2.00000
     37      -5.0791      2.00000
     38      -5.0791      2.00000
     39      -5.0038      2.00000
     40      -5.0038      2.00000
     41      -4.9115      2.00000
     42      -4.9115      2.00000
     43      -4.8680      2.00000
     44      -4.8680      2.00000
     45       2.2939      2.00000
     46       2.2939      2.00000
     47       2.4433      2.00000
     48       2.4433      2.00000
     49       2.6593      2.00000
     50       2.6593      2.00000
     51       2.9954      2.00000
     52       2.9954      2.00000
     53       3.1570      2.00000
     54       3.1570      2.00000
     55       3.3711      2.00000
     56       3.3711      2.00000
     57       3.4716      2.00000
     58       3.4716      2.00000
     59       3.6365      2.00000
     60       3.6365      2.00000
     61       3.8290      2.00000
     62       3.8290      2.00000
     63       3.8833      2.00000
     64       3.8833      2.00000
     65       4.1780      2.00000
     66       4.1780      2.00000
     67       4.5104      2.00000
     68       4.5105      2.00000
     69       4.5909      2.00000
     70       4.5909      2.00000
     71       4.8416      2.00000
     72       4.8416      2.00000
     73       4.9056      2.00000
     74       4.9056      2.00000
     75       4.9690      2.00000
     76       4.9690      2.00000
     77       5.1669      2.00000
     78       5.1669      2.00000
     79       5.6218      2.00000
     80       5.6218      2.00000
     81       7.3040      1.80180
     82       7.3040      1.80179
     83       7.4530      0.69109
     84       7.4530      0.69109
     85       7.4545      0.67949
     86       7.4545      0.67948
     87       7.4825      0.46869
     88       7.4825      0.46869
     89       7.5350      0.16375
     90       7.5350      0.16375
     91       7.5359      0.15964
     92       7.5359      0.15963
     93       7.5586      0.07085
     94       7.5586      0.07085
     95       7.5932     -0.01822
     96       7.5932     -0.01822
     97       7.6004     -0.03033
     98       7.6004     -0.03033
     99       7.6038     -0.03551
    100       7.6038     -0.03551
    101       7.6354     -0.06507
    102       7.6354     -0.06507
    103       7.6387     -0.06659
    104       7.6387     -0.06659

 k-point    29 :       0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4412      2.00000
      2     -27.4412      2.00000
      3     -27.4398      2.00000
      4     -27.4398      2.00000
      5     -27.4023      2.00000
      6     -27.4023      2.00000
      7     -27.3995      2.00000
      8     -27.3995      2.00000
      9     -10.8611      2.00000
     10     -10.8611      2.00000
     11     -10.8396      2.00000
     12     -10.8396      2.00000
     13     -10.6948      2.00000
     14     -10.6948      2.00000
     15     -10.6777      2.00000
     16     -10.6777      2.00000
     17     -10.5071      2.00000
     18     -10.5071      2.00000
     19     -10.4713      2.00000
     20     -10.4713      2.00000
     21     -10.3630      2.00000
     22     -10.3630      2.00000
     23     -10.3525      2.00000
     24     -10.3525      2.00000
     25     -10.2715      2.00000
     26     -10.2715      2.00000
     27     -10.2558      2.00000
     28     -10.2558      2.00000
     29     -10.1738      2.00000
     30     -10.1738      2.00000
     31     -10.1574      2.00000
     32     -10.1574      2.00000
     33      -5.4443      2.00000
     34      -5.4443      2.00000
     35      -5.3875      2.00000
     36      -5.3875      2.00000
     37      -5.1162      2.00000
     38      -5.1162      2.00000
     39      -5.0949      2.00000
     40      -5.0949      2.00000
     41      -4.7703      2.00000
     42      -4.7703      2.00000
     43      -4.7418      2.00000
     44      -4.7418      2.00000
     45       2.3423      2.00000
     46       2.3423      2.00000
     47       2.3476      2.00000
     48       2.3476      2.00000
     49       2.5783      2.00000
     50       2.5783      2.00000
     51       2.9396      2.00000
     52       2.9396      2.00000
     53       3.1261      2.00000
     54       3.1261      2.00000
     55       3.2508      2.00000
     56       3.2508      2.00000
     57       3.3470      2.00000
     58       3.3470      2.00000
     59       3.6280      2.00000
     60       3.6280      2.00000
     61       3.9101      2.00000
     62       3.9101      2.00000
     63       3.9176      2.00000
     64       3.9176      2.00000
     65       4.3059      2.00000
     66       4.3059      2.00000
     67       4.4321      2.00000
     68       4.4321      2.00000
     69       4.4531      2.00000
     70       4.4531      2.00000
     71       4.6533      2.00000
     72       4.6533      2.00000
     73       4.9359      2.00000
     74       4.9359      2.00000
     75       4.9477      2.00000
     76       4.9477      2.00000
     77       5.2337      2.00000
     78       5.2337      2.00000
     79       5.5916      2.00000
     80       5.5916      2.00000
     81       7.3271      1.67517
     82       7.3271      1.67516
     83       7.4348      0.83993
     84       7.4348      0.83992
     85       7.4901      0.41679
     86       7.4901      0.41679
     87       7.4929      0.39795
     88       7.4929      0.39794
     89       7.5381      0.14989
     90       7.5381      0.14989
     91       7.5442      0.12390
     92       7.5442      0.12390
     93       7.5673      0.04321
     94       7.5673      0.04320
     95       7.5735      0.02602
     96       7.5735      0.02602
     97       7.6157     -0.05010
     98       7.6157     -0.05012
     99       7.6193     -0.05369
    100       7.6195     -0.05386
    101       7.6509     -0.07011
    102       7.6521     -0.07031
    103       7.6595     -0.07090
    104       7.6623     -0.07090

 k-point    30 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4363      2.00000
      2     -27.4363      2.00000
      3     -27.4363      2.00000
      4     -27.4363      2.00000
      5     -27.3970      2.00000
      6     -27.3970      2.00000
      7     -27.3970      2.00000
      8     -27.3970      2.00000
      9     -10.9250      2.00000
     10     -10.9250      2.00000
     11     -10.9250      2.00000
     12     -10.9250      2.00000
     13     -10.7300      2.00000
     14     -10.7300      2.00000
     15     -10.7300      2.00000
     16     -10.7300      2.00000
     17     -10.4617      2.00000
     18     -10.4617      2.00000
     19     -10.4617      2.00000
     20     -10.4617      2.00000
     21     -10.3404      2.00000
     22     -10.3404      2.00000
     23     -10.3404      2.00000
     24     -10.3404      2.00000
     25     -10.2666      2.00000
     26     -10.2666      2.00000
     27     -10.2666      2.00000
     28     -10.2666      2.00000
     29     -10.1618      2.00000
     30     -10.1618      2.00000
     31     -10.1618      2.00000
     32     -10.1618      2.00000
     33      -5.4706      2.00000
     34      -5.4706      2.00000
     35      -5.4706      2.00000
     36      -5.4706      2.00000
     37      -5.1287      2.00000
     38      -5.1287      2.00000
     39      -5.1287      2.00000
     40      -5.1287      2.00000
     41      -4.6793      2.00000
     42      -4.6793      2.00000
     43      -4.6793      2.00000
     44      -4.6793      2.00000
     45       2.3215      2.00000
     46       2.3215      2.00000
     47       2.3215      2.00000
     48       2.3215      2.00000
     49       2.8428      2.00000
     50       2.8428      2.00000
     51       2.8428      2.00000
     52       2.8428      2.00000
     53       2.9654      2.00000
     54       2.9654      2.00000
     55       2.9654      2.00000
     56       2.9654      2.00000
     57       3.5483      2.00000
     58       3.5483      2.00000
     59       3.5483      2.00000
     60       3.5483      2.00000
     61       3.9767      2.00000
     62       3.9767      2.00000
     63       3.9767      2.00000
     64       3.9767      2.00000
     65       4.2128      2.00000
     66       4.2128      2.00000
     67       4.2128      2.00000
     68       4.2128      2.00000
     69       4.6300      2.00000
     70       4.6300      2.00000
     71       4.6300      2.00000
     72       4.6300      2.00000
     73       4.8892      2.00000
     74       4.8892      2.00000
     75       4.8892      2.00000
     76       4.8892      2.00000
     77       5.4574      2.00000
     78       5.4574      2.00000
     79       5.4574      2.00000
     80       5.4574      2.00000
     81       7.3799      1.29868
     82       7.3799      1.29867
     83       7.3799      1.29864
     84       7.3799      1.29863
     85       7.5025      0.33706
     86       7.5025      0.33704
     87       7.5025      0.33704
     88       7.5025      0.33703
     89       7.5386      0.14769
     90       7.5386      0.14768
     91       7.5386      0.14768
     92       7.5386      0.14767
     93       7.5697      0.03625
     94       7.5697      0.03625
     95       7.5697      0.03624
     96       7.5697      0.03624
     97       7.6369     -0.06579
     98       7.6369     -0.06580
     99       7.6369     -0.06580
    100       7.6369     -0.06580
    101       7.6708     -0.07019
    102       7.6712     -0.07014
    103       7.6712     -0.07013
    104       7.6716     -0.07007


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


 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
 23.270 -17.216   0.024   0.004   0.000  -0.014  -0.003  -0.000
-17.216   8.631  -0.012  -0.002   0.000   0.009   0.001   0.000
  0.024  -0.012  12.068   0.000   0.000  -5.956  -0.001  -0.000
  0.004  -0.002   0.000  12.072   0.000  -0.001  -5.964  -0.000
  0.000   0.000   0.000   0.000  12.078  -0.000  -0.000  -5.965
 -0.014   0.009  -5.956  -0.001  -0.000  14.237   0.001  -0.000
 -0.003   0.001  -0.001  -5.964  -0.000   0.001  14.248  -0.000
 -0.000   0.000  -0.000  -0.000  -5.965  -0.000  -0.000  14.246
  0.000  -0.000  -0.000   0.000   0.008   0.000   0.000  -0.004
  0.000   0.000   0.000   0.008   0.000  -0.001  -0.004   0.000
  0.001   0.000  -0.004   0.003  -0.000   0.002  -0.002   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.004  -0.001  -0.007  -0.000   0.000   0.003   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.016  -0.000  -0.000   0.009
 -0.000  -0.000  -0.001  -0.016  -0.000   0.001   0.009  -0.000
 -0.002  -0.001   0.007  -0.006  -0.000  -0.004   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001
 -0.007   0.002   0.013   0.000  -0.000  -0.007  -0.000   0.000
 -0.002   0.001  -0.002   0.003  -0.000   0.001  -0.001   0.000
 -0.000   0.000  -0.000  -0.000   0.006   0.000   0.000  -0.002
 -0.000   0.000   0.002   0.000  -0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004   0.000   0.001  -0.005  -0.000
 -0.000   0.000  -0.000  -0.000   0.002  -0.000   0.000  -0.001
  0.002  -0.001   0.000  -0.002   0.000  -0.000   0.002   0.000
  0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000   0.001
 -0.002   0.001  -0.001   0.003  -0.000   0.001  -0.001   0.000
 -0.000   0.000  -0.000  -0.000   0.006   0.000   0.000  -0.002
 -0.000   0.000   0.002   0.000  -0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004   0.000   0.001  -0.005  -0.000
 -0.000   0.000  -0.000  -0.000   0.002  -0.000   0.000  -0.001
  0.002  -0.001   0.000  -0.002   0.000  -0.000   0.002   0.000
  0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.962  -0.108   0.002   0.000   0.000  -0.000   0.000   0.000   0.000  -0.002  -0.001   0.000   0.001   0.000   0.000   0.001
 -0.108   0.632   0.001  -0.001   0.000   0.001   0.001  -0.000   0.000   0.034   0.002  -0.000   0.026   0.000   0.006   0.001
  0.002   0.001   2.027   0.002  -0.000  -0.019  -0.002  -0.000   0.000  -0.011   0.007  -0.000  -0.020  -0.000  -0.001   0.001
  0.000  -0.001   0.002   2.029   0.000  -0.002  -0.020  -0.000   0.000   0.007  -0.008   0.000   0.014   0.000  -0.001  -0.001
  0.000   0.000  -0.000   0.000   2.026   0.000  -0.000  -0.018  -0.031  -0.000  -0.000   0.024   0.000  -0.005   0.000   0.000
 -0.000   0.001  -0.019  -0.002   0.000   0.008   0.001   0.000   0.000   0.005  -0.003  -0.000   0.007   0.000   0.001  -0.001
  0.000   0.001  -0.002  -0.020  -0.000   0.001   0.008  -0.000  -0.000  -0.005   0.002   0.000  -0.005   0.000  -0.001   0.000
 -0.000   0.000  -0.000  -0.000  -0.018   0.000  -0.000   0.008   0.011   0.000   0.000  -0.009   0.000   0.002   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.031   0.000  -0.000   0.011   0.422   0.000   0.000   0.173   0.000   0.065   0.000  -0.000
 -0.002   0.034  -0.011   0.007  -0.000   0.005  -0.005   0.000   0.000   0.388  -0.083   0.000   0.081   0.000   0.060  -0.015
 -0.001   0.002   0.007  -0.008   0.000  -0.003   0.002   0.000  -0.000  -0.083   0.435  -0.000  -0.001   0.000  -0.015   0.065
  0.000  -0.000  -0.000  -0.000   0.024  -0.000   0.000  -0.009   0.173   0.000  -0.000   0.426  -0.000   0.031   0.000   0.000
  0.001   0.026  -0.020   0.014   0.000   0.007  -0.005   0.000   0.000   0.081  -0.001   0.000   0.378   0.000   0.016   0.001
  0.000   0.000  -0.000   0.000  -0.005   0.000   0.000   0.002   0.065   0.000   0.000   0.031  -0.000   0.011   0.000   0.000
  0.000   0.006  -0.001  -0.001   0.000   0.001  -0.001   0.000   0.000   0.060  -0.015   0.000   0.016   0.000   0.010  -0.003
  0.001   0.001   0.001  -0.001  -0.000  -0.001   0.000   0.000  -0.000  -0.015   0.065   0.000   0.001   0.000  -0.003   0.010
  0.000  -0.000  -0.000  -0.000   0.003   0.000  -0.000  -0.002   0.031   0.000  -0.000   0.067  -0.000   0.006   0.000   0.000
  0.001   0.004  -0.001   0.002   0.000   0.001  -0.001   0.000  -0.000   0.016   0.001  -0.000   0.056   0.000   0.003   0.000
  0.021  -0.208   0.001   0.091   0.000  -0.014  -0.053   0.000   0.000  -0.007   0.341  -0.000   0.246   0.000   0.000   0.054
 -0.000   0.000  -0.000  -0.000   0.161  -0.000  -0.000  -0.087  -0.115  -0.000  -0.000   0.094  -0.000  -0.016   0.000  -0.000
  0.003   0.103   0.006  -0.055   0.000  -0.000   0.032   0.000   0.000   0.169   0.238  -0.000   0.273   0.000   0.027   0.036
  0.009  -0.091  -0.082   0.008  -0.000   0.042   0.001   0.000   0.000   0.164  -0.389   0.000  -0.159  -0.000   0.023  -0.061
  0.000  -0.000   0.000   0.000   0.040   0.000   0.000  -0.013   0.231   0.000   0.000   0.246   0.000   0.039   0.000  -0.000
 -0.013   0.183   0.068   0.001  -0.000  -0.044  -0.011   0.000   0.000   0.121  -0.016  -0.000   0.162   0.000   0.019  -0.001
 -0.000  -0.000   0.000   0.000  -0.042   0.000   0.000   0.012   0.221  -0.000  -0.000   0.216  -0.000   0.034   0.000  -0.000
 -0.023   0.231  -0.009  -0.111  -0.000   0.018   0.059  -0.000   0.000   0.041  -0.372  -0.000  -0.318  -0.000   0.003  -0.060
  0.000  -0.000   0.000   0.000  -0.196   0.000   0.000   0.099   0.171  -0.000   0.000  -0.130  -0.000   0.022   0.000   0.000
 -0.002  -0.112  -0.004   0.069   0.000  -0.001  -0.038   0.000   0.000  -0.211  -0.292   0.000  -0.292   0.000  -0.032  -0.043
 -0.009   0.083   0.100  -0.012  -0.000  -0.048   0.001  -0.000   0.000  -0.201   0.428   0.000   0.181  -0.000  -0.027   0.068
  0.000  -0.000   0.000  -0.000  -0.044  -0.000   0.000   0.014  -0.259   0.000   0.000  -0.291   0.000  -0.044   0.000   0.000
  0.014  -0.208  -0.087  -0.007   0.000   0.051   0.014  -0.000  -0.000  -0.147   0.012  -0.000  -0.177  -0.000  -0.022   0.001
  0.000   0.000  -0.000   0.000   0.046   0.000  -0.000  -0.013  -0.264  -0.000   0.000  -0.245   0.000  -0.040   0.000   0.000


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


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0762: real time      0.0762
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.6741: real time      0.6755
    STRESS:  cpu time      1.0748: real time      1.0857
    FORCOR:  cpu time      0.0071: real time      0.0071
    FORHAR:  cpu time      0.0020: real time      0.0020
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   625.96902   625.96902   625.96902
  Ewald   -3478.29753 -3713.52139 -3619.62293     0.00000    -0.00002    -0.00000
  Hartree   545.24280   443.60985   488.44093    -0.00000     0.00000    -0.00000
  E(xc)    -690.18474  -690.95882  -690.82876     0.00000     0.00000     0.00000
  Local    -657.95521  -322.37829  -460.49059     0.00000     0.00001     0.00000
  n-local  1396.25090  1397.98150  1397.43153    -0.48754    -0.00016    -0.00029
  augment  -370.94387  -368.96345  -368.15837     0.00000    -0.00000     0.00000
  Kinetic  2629.99924  2628.22275  2627.35480     1.14645     0.00077     0.00095
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.08061    -0.03884     0.09562     0.00000     0.00000     0.00000
  in kB       0.28224    -0.13599     0.33480     0.00000     0.00000     0.00000
  external pressure =        0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      457.60
      direct lattice vectors                 reciprocal lattice vectors
     4.009741367  0.000000000  0.000000000     0.249392644  0.000000000  0.000000000
    -0.000000000  7.428477540  0.000000000    -0.000000000  0.134617086  0.000000000
     0.000000000  0.000000000 15.362750279     0.000000000  0.000000000  0.065092512

  length of vectors
     4.009741367  7.428477540 15.362750279     0.249392644  0.134617086  0.065092512


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.766E-14 -.340E+02 -.844E+01   0.140E-13 0.328E+02 0.833E+01   0.140E-16 0.119E+01 0.129E+00   -.208E-14 0.149E-02 -.209E-02
   0.685E-13 0.340E+02 0.844E+01   -.331E-13 -.328E+02 -.833E+01   -.127E-16 -.119E+01 -.129E+00   0.903E-14 -.149E-02 0.209E-02
   0.316E-14 -.340E+02 0.844E+01   0.131E-13 0.328E+02 -.833E+01   0.126E-17 0.119E+01 -.129E+00   0.286E-13 0.149E-02 0.209E-02
   0.544E-13 0.340E+02 -.844E+01   -.564E-13 -.328E+02 0.833E+01   -.250E-18 -.119E+01 0.129E+00   -.294E-13 -.149E-02 -.209E-02
   -.282E-13 -.114E+01 -.715E+00   -.830E-14 0.725E+00 0.571E+00   -.225E-17 0.393E+00 0.929E-01   0.438E-15 -.943E-05 0.194E-02
   0.431E-13 0.114E+01 0.715E+00   0.253E-13 -.725E+00 -.571E+00   -.584E-17 -.393E+00 -.929E-01   -.131E-13 0.942E-05 -.194E-02
   0.254E-13 -.114E+01 0.715E+00   -.138E-13 0.725E+00 -.571E+00   0.611E-18 0.393E+00 -.929E-01   0.142E-13 -.943E-05 -.194E-02
   0.789E-13 0.114E+01 -.716E+00   -.440E-13 -.725E+00 0.571E+00   -.681E-18 -.393E+00 0.929E-01   -.228E-13 0.943E-05 0.194E-02
   -.133E-14 0.403E+01 -.132E+02   -.754E-14 -.356E+01 0.135E+02   0.100E-17 -.449E+00 -.284E+00   0.311E-14 0.738E-03 -.253E-02
   -.277E-13 -.403E+01 0.132E+02   -.154E-13 0.356E+01 -.135E+02   0.150E-17 0.449E+00 0.284E+00   -.131E-13 -.738E-03 0.253E-02
   -.141E-13 0.403E+01 0.132E+02   0.336E-13 -.356E+01 -.135E+02   -.874E-18 -.449E+00 0.284E+00   0.979E-14 0.738E-03 0.253E-02
   -.461E-13 -.403E+01 -.132E+02   0.353E-13 0.356E+01 0.135E+02   0.137E-17 0.449E+00 -.284E+00   -.117E-13 -.738E-03 -.253E-02
   -.129E-13 0.164E+02 0.557E+00   0.280E-13 -.168E+02 -.769E-01   0.124E-17 0.467E+00 -.507E+00   0.245E-13 0.144E-03 0.480E-02
   -.294E-13 -.164E+02 -.557E+00   -.261E-13 0.168E+02 0.769E-01   -.108E-17 -.467E+00 0.507E+00   -.271E-13 -.144E-03 -.480E-02
   -.138E-13 0.164E+02 -.557E+00   0.230E-13 -.168E+02 0.768E-01   0.117E-17 0.467E+00 0.507E+00   0.322E-15 0.144E-03 -.480E-02
   -.263E-13 -.164E+02 0.557E+00   -.666E-14 0.168E+02 -.769E-01   0.113E-17 -.467E+00 -.507E+00   -.147E-13 -.144E-03 0.480E-02
   -.382E-14 -.205E+02 -.769E+01   0.687E-14 0.195E+02 0.701E+01   0.272E-17 0.916E+00 0.665E+00   0.955E-14 -.164E-02 -.507E-02
   0.522E-14 0.205E+02 0.769E+01   0.489E-14 -.195E+02 -.701E+01   -.268E-17 -.916E+00 -.665E+00   -.103E-13 0.164E-02 0.507E-02
   -.174E-13 -.205E+02 0.769E+01   -.498E-14 0.195E+02 -.701E+01   -.221E-17 0.916E+00 -.665E+00   -.286E-14 -.164E-02 0.507E-02
   -.198E-13 0.205E+02 -.769E+01   0.166E-13 -.195E+02 0.701E+01   0.232E-17 -.916E+00 0.665E+00   -.439E-14 0.164E-02 -.507E-02
 -----------------------------------------------------------------------------------------------
   0.457E-13 0.265E-02 -.186E-02   -.155E-13 0.639E-13 0.266E-14   -.184E-18 -.111E-15 -.111E-15   -.520E-13 -.238E-08 0.325E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.00244      1.91423      0.65582        -0.000000      0.026492      0.014765
      3.00731      5.51425     14.70693         0.000000     -0.026492     -0.014765
      1.00244      5.62847      7.02556        -0.000000      0.026492     -0.014765
      3.00731      1.80001      8.33719         0.000000     -0.026492      0.014765
      1.00244      1.00918     12.18034         0.000000     -0.021903     -0.049481
      3.00731      6.41930      3.18241        -0.000000      0.021903      0.049481
      1.00244      4.72342     10.86379         0.000000     -0.021903      0.049481
      3.00731      2.70506      4.49897        -0.000000      0.021903     -0.049481
      1.00244      1.09329      3.38671        -0.000000      0.021076      0.009774
      3.00731      6.33518     11.97604         0.000000     -0.021076     -0.009774
      1.00244      4.80753      4.29467        -0.000000      0.021076     -0.009774
      3.00731      2.62094     11.06808         0.000000     -0.021076      0.009774
      1.00244      2.74738      6.62237         0.000000     -0.001228     -0.022171
      3.00731      4.68109      8.74038        -0.000000      0.001228      0.022171
      1.00244      6.46162      1.05901         0.000000     -0.001228      0.022171
      3.00731      0.96686     14.30374        -0.000000      0.001228     -0.022171
      3.00731      3.63843      1.65146         0.000000     -0.015508     -0.020740
      1.00244      3.79004     13.71129        -0.000000      0.015508      0.020740
      3.00731      7.35267      6.02991         0.000000     -0.015508      0.020740
      1.00244      0.07581      9.33284        -0.000000      0.015508     -0.020740
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.002649     -0.001861


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -136.81747053 eV

  energy  without entropy=     -136.67327140  energy(sigma->0) =     -136.76940415
 
 d Force = 0.2436760E-02[ 0.487E-03, 0.439E-02]  d Energy = 0.2484777E-02-0.480E-04
 d Force =-0.2514448E+00[-0.288E+00,-0.215E+00]  d Ewald  = 0.1857603E+01-0.211E+01


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


    POTLOK:  cpu time      0.0113: real time      0.0113


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


 stress matrix after NEB project (eV)
      0.08061      0.00000      0.00000
      0.00000     -0.03884      0.00000
      0.00000      0.00000      0.09562
  FORCES: max atom, RMS     0.054112    0.033321
  FORCE total and by dimension    0.149014    0.049481
  Stress total and by dimension    0.130960    0.095623


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


    WAVPRE:  cpu time      0.0024: real time      0.0114
    FEWALD:  cpu time      0.0003: real time      0.0003
    GENKIN:  cpu time      0.0089: real time      0.0089
    ORTHCH:  cpu time      0.2115: real time      0.2166
     LOOP+:  cpu time     42.8342: real time     43.0506


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


    POTLOK:  cpu time      0.0072: real time      0.0077
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      2.1320: real time      2.1362
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0665: real time      0.0666
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2121: real time      2.2169

 eigenvalue-minimisations  :  6448
 total energy-change (2. order) : 0.1955436E-02  (-0.3800678E-01)
 number of electron     168.0000008 magnetization 
 augmentation part      -19.4342505 magnetization 

 Broyden mixing:
  rms(total) = 0.22342E-01    rms(broyden)= 0.22331E-01
  rms(prec ) = 0.23922E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.76516702
  Ewald energy   TEWEN  =    -10810.33845899
  -Hartree energ DENC   =     -1477.05477948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.21309594
  PAW double counting   =     13354.25964099   -13130.18860827
  entropy T*S    EENTRO =        -0.14948140
  eigenvalues    EBANDS =      -722.63026354
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81552456 eV

  energy without entropy =     -136.66604316  energy(sigma->0) =     -136.76569743


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




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0075: real time      0.0166
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.1180: real time      3.1339
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0661: real time      0.0661
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1981: real time      3.2231

 eigenvalue-minimisations  : 10232
 total energy-change (2. order) :-0.1047285E-01  (-0.6900966E-02)
 number of electron     168.0000007 magnetization 
 augmentation part      -19.4277960 magnetization 

 Broyden mixing:
  rms(total) = 0.19594E+00    rms(broyden)= 0.19592E+00
  rms(prec ) = 0.25864E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0453
  0.0453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.76516702
  Ewald energy   TEWEN  =    -10810.33845899
  -Hartree energ DENC   =     -1477.60835509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.22613550
  PAW double counting   =     13350.77398212   -13126.72904931
  entropy T*S    EENTRO =        -0.15693882
  eigenvalues    EBANDS =      -722.06664302
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82599742 eV

  energy without entropy =     -136.66905859  energy(sigma->0) =     -136.77368447


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




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0157
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.4740: real time      3.4793
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0668: real time      0.0669
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.5545: real time      3.5683

 eigenvalue-minimisations  : 11880
 total energy-change (2. order) : 0.6484845E-02  (-0.5414758E-02)
 number of electron     168.0000009 magnetization 
 augmentation part      -19.4563739 magnetization 

 Broyden mixing:
  rms(total) = 0.47980E-01    rms(broyden)= 0.47897E-01
  rms(prec ) = 0.63724E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3776
  0.7235  0.0316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.76516702
  Ewald energy   TEWEN  =    -10810.33845899
  -Hartree energ DENC   =     -1477.61676260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.22668562
  PAW double counting   =     13350.80236631   -13126.75757228
  entropy T*S    EENTRO =        -0.13914992
  eigenvalues    EBANDS =      -722.06995089
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81951257 eV

  energy without entropy =     -136.68036265  energy(sigma->0) =     -136.77312926


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0072: real time      0.0159
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time      3.1480: real time      3.1582
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0662: real time      0.0662
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2276: real time      3.2465

 eigenvalue-minimisations  : 10520
 total energy-change (2. order) : 0.6113788E-03  (-0.5198118E-03)
 number of electron     168.0000008 magnetization 
 augmentation part      -19.4441671 magnetization 

 Broyden mixing:
  rms(total) = 0.10058E-01    rms(broyden)= 0.10049E-01
  rms(prec ) = 0.11055E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4106
  0.0314  0.6002  0.6002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.76516702
  Ewald energy   TEWEN  =    -10810.33845899
  -Hartree energ DENC   =     -1477.57898639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.22873430
  PAW double counting   =     13349.97771408   -13125.91659487
  entropy T*S    EENTRO =        -0.14566096
  eigenvalues    EBANDS =      -722.11897854
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81890119 eV

  energy without entropy =     -136.67324023  energy(sigma->0) =     -136.77034754


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0071: real time      0.0163
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.3104: real time      3.3169
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0657: real time      0.0657
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3896: real time      3.4053

 eigenvalue-minimisations  : 11248
 total energy-change (2. order) : 0.1117452E-03  (-0.4345402E-04)
 number of electron     168.0000008 magnetization 
 augmentation part      -19.4472818 magnetization 

 Broyden mixing:
  rms(total) = 0.62008E-02    rms(broyden)= 0.61984E-02
  rms(prec ) = 0.64195E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5465
  0.8515  0.8515  0.0315  0.4513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.76516702
  Ewald energy   TEWEN  =    -10810.33845899
  -Hartree energ DENC   =     -1477.61596561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.22929543
  PAW double counting   =     13349.94756999   -13125.88583708
  entropy T*S    EENTRO =        -0.14495902
  eigenvalues    EBANDS =      -722.08376434
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81878945 eV

  energy without entropy =     -136.67383042  energy(sigma->0) =     -136.77046977


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




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


    POTLOK:  cpu time      0.0072: real time      0.0165
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.1470: real time      2.1507
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0664: real time      0.0665
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2269: real time      2.2399

 eigenvalue-minimisations  :  6328
 total energy-change (2. order) : 0.3031623E-04  ( 0.3901537E-06)
 number of electron     168.0000008 magnetization 
 augmentation part      -19.4468366 magnetization 

 Broyden mixing:
  rms(total) = 0.51081E-02    rms(broyden)= 0.51068E-02
  rms(prec ) = 0.56193E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7651
  1.2966  1.2966  0.0315  0.7226  0.4784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.76516702
  Ewald energy   TEWEN  =    -10810.33845899
  -Hartree energ DENC   =     -1477.62489534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.22924211
  PAW double counting   =     13350.63971958   -13126.57109490
  entropy T*S    EENTRO =        -0.14507741
  eigenvalues    EBANDS =      -722.08152437
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81875913 eV

  energy without entropy =     -136.67368172  energy(sigma->0) =     -136.77039999


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0160: real time      0.0163
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.0556: real time      2.0586
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0658: real time      0.0659
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.1438: real time      2.1471

 eigenvalue-minimisations  :  5944
 total energy-change (2. order) : 0.2139724E-04  ( 0.3231240E-05)
 number of electron     168.0000008 magnetization 
 augmentation part      -19.4450196 magnetization 

 Broyden mixing:
  rms(total) = 0.26721E-02    rms(broyden)= 0.26712E-02
  rms(prec ) = 0.27620E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8650
  1.6198  1.6198  0.0315  0.7305  0.7305  0.4579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.76516702
  Ewald energy   TEWEN  =    -10810.33845899
  -Hartree energ DENC   =     -1477.62654611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.22937192
  PAW double counting   =     13351.27812473   -13127.19845625
  entropy T*S    EENTRO =        -0.14521827
  eigenvalues    EBANDS =      -722.09088495
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81873773 eV

  energy without entropy =     -136.67351946  energy(sigma->0) =     -136.77033164


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0176: real time      0.0179
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.9743: real time      1.9774
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0659: real time      0.0659
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.0640: real time      2.0674

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) : 0.1229475E-04  ( 0.3798216E-05)
 number of electron     168.0000008 magnetization 
 augmentation part      -19.4470844 magnetization 

 Broyden mixing:
  rms(total) = 0.11376E-02    rms(broyden)= 0.11359E-02
  rms(prec ) = 0.12790E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8371
  1.8657  1.3879  0.0315  0.8058  0.8058  0.4816  0.4816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.76516702
  Ewald energy   TEWEN  =    -10810.33845899
  -Hartree energ DENC   =     -1477.66625003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.22994446
  PAW double counting   =     13351.73070345   -13127.64869365
  entropy T*S    EENTRO =        -0.14478280
  eigenvalues    EBANDS =      -722.05451807
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81872544 eV

  energy without entropy =     -136.67394264  energy(sigma->0) =     -136.77046450


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0076: real time      0.0163
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.8248: real time      1.8283
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.8383: real time      1.8505

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.5828450E-05  ( 0.4622068E-05)
 number of electron     168.0000008 magnetization 
 augmentation part      -19.4470844 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.76516702
  Ewald energy   TEWEN  =    -10810.33845899
  -Hartree energ DENC   =     -1477.65532872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.22994463
  PAW double counting   =     13351.70248040   -13127.61872773
  entropy T*S    EENTRO =        -0.14503974
  eigenvalues    EBANDS =      -722.06691966
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81871961 eV

  energy without entropy =     -136.67367987  energy(sigma->0) =     -136.77037303


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




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -76.9936       2 -76.9936       3 -76.9936       4 -76.9936       5 -76.9602
       6 -76.9602       7 -76.9602       8 -76.9602       9 -84.4503      10 -84.4503
      11 -84.4503      12 -84.4503      13 -84.3748      14 -84.3748      15 -84.3748
      16 -84.3748      17 -84.1603      18 -84.1603      19 -84.1603      20 -84.1603
 
 
 
 E-fermi :   7.4124     XC(G=0): -10.3205     alpha+bet :-14.1673

 Fermi energy:         7.4124004723

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4890      2.00000
      2     -27.4826      2.00000
      3     -27.4539      2.00000
      4     -27.4503      2.00000
      5     -27.4337      2.00000
      6     -27.4321      2.00000
      7     -27.4207      2.00000
      8     -27.4189      2.00000
      9     -10.9566      2.00000
     10     -10.9540      2.00000
     11     -10.8556      2.00000
     12     -10.7497      2.00000
     13     -10.7001      2.00000
     14     -10.5994      2.00000
     15     -10.5399      2.00000
     16     -10.4748      2.00000
     17     -10.4659      2.00000
     18     -10.3353      2.00000
     19     -10.2435      2.00000
     20     -10.2425      2.00000
     21     -10.2391      2.00000
     22     -10.2249      2.00000
     23     -10.2090      2.00000
     24     -10.1778      2.00000
     25     -10.1606      2.00000
     26     -10.1470      2.00000
     27     -10.1368      2.00000
     28     -10.1334      2.00000
     29     -10.1268      2.00000
     30     -10.1139      2.00000
     31     -10.1118      2.00000
     32     -10.0988      2.00000
     33      -6.3181      2.00000
     34      -5.8180      2.00000
     35      -5.6171      2.00000
     36      -5.2597      2.00000
     37      -5.1623      2.00000
     38      -5.0469      2.00000
     39      -4.9232      2.00000
     40      -4.9201      2.00000
     41      -4.7899      2.00000
     42      -4.6893      2.00000
     43      -4.6417      2.00000
     44      -4.5182      2.00000
     45       1.8522      2.00000
     46       1.9806      2.00000
     47       2.2942      2.00000
     48       2.5467      2.00000
     49       2.7674      2.00000
     50       3.0281      2.00000
     51       3.1626      2.00000
     52       3.1919      2.00000
     53       3.2250      2.00000
     54       3.2393      2.00000
     55       3.4290      2.00000
     56       3.4482      2.00000
     57       3.5776      2.00000
     58       3.7020      2.00000
     59       3.7406      2.00000
     60       3.8172      2.00000
     61       3.8757      2.00000
     62       3.8970      2.00000
     63       3.9175      2.00000
     64       4.1565      2.00000
     65       4.2197      2.00000
     66       4.3479      2.00000
     67       4.4300      2.00000
     68       4.4461      2.00000
     69       4.4515      2.00000
     70       4.5479      2.00000
     71       4.5710      2.00000
     72       4.8371      2.00000
     73       4.8850      2.00000
     74       4.9021      2.00000
     75       4.9862      2.00000
     76       5.2038      2.00000
     77       5.2813      2.00000
     78       5.3143      2.00000
     79       5.7710      2.00000
     80       5.7761      2.00000
     81       6.6126      2.00000
     82       7.0878      2.04401
     83       7.2640      1.94723
     84       7.3747      1.31291
     85       7.4226      0.91356
     86       7.4495      0.69156
     87       7.5049      0.30252
     88       7.5070      0.29009
     89       7.5132      0.25555
     90       7.5328      0.15837
     91       7.5552      0.07054
     92       7.5609      0.05235
     93       7.5732      0.01782
     94       7.5810     -0.00044
     95       7.5852     -0.00923
     96       7.5948     -0.02676
     97       7.5998     -0.03462
     98       7.6016     -0.03720
     99       7.6085     -0.04593
    100       7.6097     -0.04737
    101       7.6113     -0.04905
    102       7.6133     -0.05114
    103       7.6354     -0.06663
    104       7.6659     -0.07039

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4843      2.00000
      2     -27.4784      2.00000
      3     -27.4496      2.00000
      4     -27.4466      2.00000
      5     -27.4295      2.00000
      6     -27.4281      2.00000
      7     -27.4177      2.00000
      8     -27.4157      2.00000
      9     -10.9106      2.00000
     10     -10.9100      2.00000
     11     -10.8118      2.00000
     12     -10.7220      2.00000
     13     -10.6733      2.00000
     14     -10.6003      2.00000
     15     -10.5497      2.00000
     16     -10.4789      2.00000
     17     -10.4671      2.00000
     18     -10.3481      2.00000
     19     -10.3293      2.00000
     20     -10.3163      2.00000
     21     -10.2886      2.00000
     22     -10.2396      2.00000
     23     -10.2390      2.00000
     24     -10.2224      2.00000
     25     -10.2148      2.00000
     26     -10.2082      2.00000
     27     -10.1902      2.00000
     28     -10.1801      2.00000
     29     -10.1668      2.00000
     30     -10.1526      2.00000
     31     -10.1459      2.00000
     32     -10.1151      2.00000
     33      -6.1244      2.00000
     34      -5.6618      2.00000
     35      -5.5393      2.00000
     36      -5.1810      2.00000
     37      -5.0963      2.00000
     38      -4.9980      2.00000
     39      -4.9910      2.00000
     40      -4.9862      2.00000
     41      -4.8909      2.00000
     42      -4.7751      2.00000
     43      -4.7011      2.00000
     44      -4.6095      2.00000
     45       2.0642      2.00000
     46       2.1786      2.00000
     47       2.3609      2.00000
     48       2.6272      2.00000
     49       2.6556      2.00000
     50       2.9362      2.00000
     51       3.0868      2.00000
     52       3.1878      2.00000
     53       3.2138      2.00000
     54       3.3034      2.00000
     55       3.3590      2.00000
     56       3.3936      2.00000
     57       3.4250      2.00000
     58       3.7033      2.00000
     59       3.8398      2.00000
     60       3.8569      2.00000
     61       3.9257      2.00000
     62       3.9304      2.00000
     63       4.0030      2.00000
     64       4.0415      2.00000
     65       4.1184      2.00000
     66       4.1414      2.00000
     67       4.1873      2.00000
     68       4.3351      2.00000
     69       4.4283      2.00000
     70       4.5349      2.00000
     71       4.7048      2.00000
     72       4.8282      2.00000
     73       4.8491      2.00000
     74       4.8574      2.00000
     75       4.9814      2.00000
     76       5.1301      2.00000
     77       5.2201      2.00000
     78       5.2987      2.00000
     79       5.6658      2.00000
     80       5.7150      2.00000
     81       6.8325      2.00032
     82       7.2021      2.05934
     83       7.2902      1.84964
     84       7.4140      0.98669
     85       7.4424      0.74961
     86       7.4605      0.60586
     87       7.4876      0.41098
     88       7.4923      0.38011
     89       7.5196      0.22166
     90       7.5350      0.14840
     91       7.5443      0.11017
     92       7.5448      0.10821
     93       7.5457      0.10460
     94       7.5734      0.01747
     95       7.5794      0.00317
     96       7.5806      0.00031
     97       7.5896     -0.01776
     98       7.6045     -0.04111
     99       7.6049     -0.04157
    100       7.6084     -0.04587
    101       7.6099     -0.04756
    102       7.6223     -0.05903
    103       7.6331     -0.06558
    104       7.6719     -0.06944

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4723      2.00000
      2     -27.4681      2.00000
      3     -27.4397      2.00000
      4     -27.4373      2.00000
      5     -27.4190      2.00000
      6     -27.4184      2.00000
      7     -27.4102      2.00000
      8     -27.4082      2.00000
      9     -10.7969      2.00000
     10     -10.7877      2.00000
     11     -10.7396      2.00000
     12     -10.6996      2.00000
     13     -10.6938      2.00000
     14     -10.6556      2.00000
     15     -10.6493      2.00000
     16     -10.5158      2.00000
     17     -10.5078      2.00000
     18     -10.5033      2.00000
     19     -10.4824      2.00000
     20     -10.4534      2.00000
     21     -10.3669      2.00000
     22     -10.3661      2.00000
     23     -10.3623      2.00000
     24     -10.3052      2.00000
     25     -10.2972      2.00000
     26     -10.2836      2.00000
     27     -10.2147      2.00000
     28     -10.2113      2.00000
     29     -10.2093      2.00000
     30     -10.1514      2.00000
     31     -10.1358      2.00000
     32     -10.1024      2.00000
     33      -5.6743      2.00000
     34      -5.4632      2.00000
     35      -5.3296      2.00000
     36      -5.2540      2.00000
     37      -5.1244      2.00000
     38      -5.0921      2.00000
     39      -5.0453      2.00000
     40      -4.9924      2.00000
     41      -4.8662      2.00000
     42      -4.8383      2.00000
     43      -4.8346      2.00000
     44      -4.8007      2.00000
     45       2.4121      2.00000
     46       2.4949      2.00000
     47       2.5879      2.00000
     48       2.6611      2.00000
     49       2.7073      2.00000
     50       2.8284      2.00000
     51       2.8565      2.00000
     52       2.9106      2.00000
     53       3.0225      2.00000
     54       3.1456      2.00000
     55       3.2903      2.00000
     56       3.4167      2.00000
     57       3.4641      2.00000
     58       3.5250      2.00000
     59       3.7815      2.00000
     60       3.8004      2.00000
     61       3.9008      2.00000
     62       3.9028      2.00000
     63       4.0186      2.00000
     64       4.0691      2.00000
     65       4.0904      2.00000
     66       4.1358      2.00000
     67       4.1967      2.00000
     68       4.2274      2.00000
     69       4.4842      2.00000
     70       4.5000      2.00000
     71       4.5403      2.00000
     72       4.7513      2.00000
     73       4.8947      2.00000
     74       4.9056      2.00000
     75       4.9082      2.00000
     76       5.0015      2.00000
     77       5.0528      2.00000
     78       5.2902      2.00000
     79       5.3211      2.00000
     80       5.5245      2.00000
     81       7.2163      2.04593
     82       7.3479      1.51591
     83       7.3806      1.26551
     84       7.4568      0.63466
     85       7.4653      0.56908
     86       7.4736      0.50805
     87       7.4736      0.50801
     88       7.4849      0.42870
     89       7.5055      0.29888
     90       7.5153      0.24401
     91       7.5228      0.20528
     92       7.5352      0.14781
     93       7.5381      0.13510
     94       7.5417      0.12057
     95       7.5539      0.07503
     96       7.5680      0.03147
     97       7.5765      0.00977
     98       7.6067     -0.04386
     99       7.6083     -0.04578
    100       7.6223     -0.05905
    101       7.6302     -0.06415
    102       7.6384     -0.06778
    103       7.6512     -0.07061
    104       7.6646     -0.07053

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4601      2.00000
      2     -27.4579      2.00000
      3     -27.4294      2.00000
      4     -27.4280      2.00000
      5     -27.4078      2.00000
      6     -27.4073      2.00000
      7     -27.4032      2.00000
      8     -27.4015      2.00000
      9     -10.9521      2.00000
     10     -10.9313      2.00000
     11     -10.7597      2.00000
     12     -10.7331      2.00000
     13     -10.6636      2.00000
     14     -10.6631      2.00000
     15     -10.6629      2.00000
     16     -10.6305      2.00000
     17     -10.5998      2.00000
     18     -10.5738      2.00000
     19     -10.5373      2.00000
     20     -10.4966      2.00000
     21     -10.4263      2.00000
     22     -10.4059      2.00000
     23     -10.3585      2.00000
     24     -10.3407      2.00000
     25     -10.2603      2.00000
     26     -10.2581      2.00000
     27     -10.2529      2.00000
     28     -10.2436      2.00000
     29     -10.1955      2.00000
     30     -10.1651      2.00000
     31     -10.1125      2.00000
     32     -10.0934      2.00000
     33      -5.6124      2.00000
     34      -5.5465      2.00000
     35      -5.3126      2.00000
     36      -5.2107      2.00000
     37      -5.1748      2.00000
     38      -5.1460      2.00000
     39      -5.1234      2.00000
     40      -4.9465      2.00000
     41      -4.8226      2.00000
     42      -4.7949      2.00000
     43      -4.7815      2.00000
     44      -4.7369      2.00000
     45       2.3502      2.00000
     46       2.3817      2.00000
     47       2.4396      2.00000
     48       2.5263      2.00000
     49       2.5915      2.00000
     50       2.7855      2.00000
     51       2.8011      2.00000
     52       3.0369      2.00000
     53       3.0795      2.00000
     54       3.0987      2.00000
     55       3.2529      2.00000
     56       3.3400      2.00000
     57       3.4647      2.00000
     58       3.6820      2.00000
     59       3.6913      2.00000
     60       3.7851      2.00000
     61       3.8513      2.00000
     62       4.0264      2.00000
     63       4.0523      2.00000
     64       4.1504      2.00000
     65       4.1650      2.00000
     66       4.1717      2.00000
     67       4.2222      2.00000
     68       4.2662      2.00000
     69       4.3694      2.00000
     70       4.5456      2.00000
     71       4.6607      2.00000
     72       4.6803      2.00000
     73       4.7311      2.00000
     74       4.8340      2.00000
     75       4.8771      2.00000
     76       4.9734      2.00000
     77       4.9938      2.00000
     78       5.0903      2.00000
     79       5.1917      2.00000
     80       5.3116      2.00000
     81       7.3914      1.17662
     82       7.4181      0.95183
     83       7.4314      0.84012
     84       7.4345      0.81406
     85       7.4434      0.74150
     86       7.4793      0.46710
     87       7.4824      0.44591
     88       7.4877      0.41021
     89       7.5054      0.29958
     90       7.5156      0.24226
     91       7.5188      0.22584
     92       7.5277      0.18164
     93       7.5280      0.18011
     94       7.5315      0.16394
     95       7.5878     -0.01435
     96       7.5943     -0.02601
     97       7.5949     -0.02703
     98       7.5952     -0.02750
     99       7.6226     -0.05931
    100       7.6415     -0.06877
    101       7.6505     -0.07054
    102       7.6506     -0.07054
    103       7.6746     -0.06887
    104       7.6786     -0.06791

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4543      2.00000
      2     -27.4543      2.00000
      3     -27.4247      2.00000
      4     -27.4247      2.00000
      5     -27.4018      2.00000
      6     -27.4018      2.00000
      7     -27.4005      2.00000
      8     -27.4005      2.00000
      9     -11.0325      2.00000
     10     -11.0325      2.00000
     11     -10.8161      2.00000
     12     -10.8161      2.00000
     13     -10.7331      2.00000
     14     -10.7331      2.00000
     15     -10.6308      2.00000
     16     -10.6308      2.00000
     17     -10.5829      2.00000
     18     -10.5829      2.00000
     19     -10.4361      2.00000
     20     -10.4361      2.00000
     21     -10.4352      2.00000
     22     -10.4352      2.00000
     23     -10.3193      2.00000
     24     -10.3193      2.00000
     25     -10.3114      2.00000
     26     -10.3114      2.00000
     27     -10.2093      2.00000
     28     -10.2093      2.00000
     29     -10.2032      2.00000
     30     -10.2031      2.00000
     31     -10.0959      2.00000
     32     -10.0959      2.00000
     33      -5.6883      2.00000
     34      -5.6883      2.00000
     35      -5.3134      2.00000
     36      -5.3134      2.00000
     37      -5.2055      2.00000
     38      -5.2055      2.00000
     39      -4.8846      2.00000
     40      -4.8846      2.00000
     41      -4.7837      2.00000
     42      -4.7837      2.00000
     43      -4.7221      2.00000
     44      -4.7221      2.00000
     45       2.2396      2.00000
     46       2.2396      2.00000
     47       2.4615      2.00000
     48       2.4615      2.00000
     49       2.5270      2.00000
     50       2.5270      2.00000
     51       2.8480      2.00000
     52       2.8480      2.00000
     53       3.1116      2.00000
     54       3.1116      2.00000
     55       3.4495      2.00000
     56       3.4495      2.00000
     57       3.6770      2.00000
     58       3.6770      2.00000
     59       3.7785      2.00000
     60       3.7785      2.00000
     61       3.9816      2.00000
     62       3.9816      2.00000
     63       4.0137      2.00000
     64       4.0137      2.00000
     65       4.1672      2.00000
     66       4.1672      2.00000
     67       4.3405      2.00000
     68       4.3405      2.00000
     69       4.3905      2.00000
     70       4.3905      2.00000
     71       4.5522      2.00000
     72       4.5522      2.00000
     73       4.8486      2.00000
     74       4.8486      2.00000
     75       4.9029      2.00000
     76       4.9029      2.00000
     77       5.0516      2.00000
     78       5.0516      2.00000
     79       5.1987      2.00000
     80       5.1987      2.00000
     81       7.4043      1.06829
     82       7.4043      1.06828
     83       7.4051      1.06161
     84       7.4051      1.06158
     85       7.4747      0.50000
     86       7.4747      0.49999
     87       7.5106      0.26995
     88       7.5106      0.26992
     89       7.5128      0.25760
     90       7.5128      0.25758
     91       7.5241      0.19894
     92       7.5241      0.19892
     93       7.5335      0.15511
     94       7.5335      0.15510
     95       7.5798      0.00226
     96       7.5798      0.00225
     97       7.6239     -0.06021
     98       7.6239     -0.06022
     99       7.6498     -0.07045
    100       7.6498     -0.07045
    101       7.6516     -0.07065
    102       7.6516     -0.07065
    103       7.6851     -0.06605
    104       7.6902     -0.06435

 k-point     6 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4838      2.00000
      2     -27.4776      2.00000
      3     -27.4582      2.00000
      4     -27.4544      2.00000
      5     -27.4343      2.00000
      6     -27.4307      2.00000
      7     -27.4226      2.00000
      8     -27.4199      2.00000
      9     -10.9417      2.00000
     10     -10.8790      2.00000
     11     -10.8585      2.00000
     12     -10.7342      2.00000
     13     -10.6589      2.00000
     14     -10.6198      2.00000
     15     -10.5557      2.00000
     16     -10.4937      2.00000
     17     -10.4514      2.00000
     18     -10.3285      2.00000
     19     -10.3057      2.00000
     20     -10.2824      2.00000
     21     -10.2286      2.00000
     22     -10.2196      2.00000
     23     -10.1964      2.00000
     24     -10.1801      2.00000
     25     -10.1732      2.00000
     26     -10.1562      2.00000
     27     -10.1559      2.00000
     28     -10.1495      2.00000
     29     -10.1316      2.00000
     30     -10.1307      2.00000
     31     -10.1158      2.00000
     32     -10.0993      2.00000
     33      -6.1310      2.00000
     34      -5.6942      2.00000
     35      -5.5342      2.00000
     36      -5.3065      2.00000
     37      -5.2046      2.00000
     38      -5.0703      2.00000
     39      -5.0180      2.00000
     40      -4.9577      2.00000
     41      -4.8763      2.00000
     42      -4.7363      2.00000
     43      -4.6001      2.00000
     44      -4.5953      2.00000
     45       2.0102      2.00000
     46       2.1411      2.00000
     47       2.3058      2.00000
     48       2.6692      2.00000
     49       2.8652      2.00000
     50       3.0152      2.00000
     51       3.1094      2.00000
     52       3.2250      2.00000
     53       3.2463      2.00000
     54       3.2965      2.00000
     55       3.3246      2.00000
     56       3.3787      2.00000
     57       3.4874      2.00000
     58       3.5542      2.00000
     59       3.6014      2.00000
     60       3.6571      2.00000
     61       3.8861      2.00000
     62       3.8943      2.00000
     63       3.9600      2.00000
     64       4.0460      2.00000
     65       4.0656      2.00000
     66       4.0975      2.00000
     67       4.3408      2.00000
     68       4.4487      2.00000
     69       4.5788      2.00000
     70       4.6255      2.00000
     71       4.6957      2.00000
     72       4.7644      2.00000
     73       4.9622      2.00000
     74       5.0400      2.00000
     75       5.1624      2.00000
     76       5.2882      2.00000
     77       5.3220      2.00000
     78       5.5254      2.00000
     79       5.5303      2.00000
     80       5.6088      2.00000
     81       6.8543      2.00057
     82       7.2052      2.05691
     83       7.2345      2.01908
     84       7.3890      1.19631
     85       7.4352      0.80834
     86       7.4474      0.70905
     87       7.4857      0.42376
     88       7.5017      0.32108
     89       7.5098      0.27423
     90       7.5286      0.17724
     91       7.5545      0.07312
     92       7.5585      0.05990
     93       7.5664      0.03619
     94       7.5667      0.03522
     95       7.5888     -0.01636
     96       7.5906     -0.01957
     97       7.5960     -0.02875
     98       7.6050     -0.04168
     99       7.6057     -0.04257
    100       7.6135     -0.05140
    101       7.6215     -0.05842
    102       7.6253     -0.06118
    103       7.6412     -0.06867
    104       7.6827     -0.06678

 k-point     7 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4791      2.00000
      2     -27.4734      2.00000
      3     -27.4540      2.00000
      4     -27.4506      2.00000
      5     -27.4298      2.00000
      6     -27.4269      2.00000
      7     -27.4193      2.00000
      8     -27.4168      2.00000
      9     -10.8979      2.00000
     10     -10.8413      2.00000
     11     -10.8166      2.00000
     12     -10.7050      2.00000
     13     -10.6543      2.00000
     14     -10.6138      2.00000
     15     -10.5603      2.00000
     16     -10.4899      2.00000
     17     -10.4506      2.00000
     18     -10.3686      2.00000
     19     -10.3270      2.00000
     20     -10.3047      2.00000
     21     -10.2773      2.00000
     22     -10.2650      2.00000
     23     -10.2596      2.00000
     24     -10.2416      2.00000
     25     -10.2137      2.00000
     26     -10.2119      2.00000
     27     -10.2032      2.00000
     28     -10.1866      2.00000
     29     -10.1720      2.00000
     30     -10.1641      2.00000
     31     -10.1479      2.00000
     32     -10.1449      2.00000
     33      -5.9665      2.00000
     34      -5.5668      2.00000
     35      -5.4686      2.00000
     36      -5.2207      2.00000
     37      -5.1408      2.00000
     38      -5.1038      2.00000
     39      -5.0000      2.00000
     40      -4.9957      2.00000
     41      -4.9018      2.00000
     42      -4.8100      2.00000
     43      -4.6907      2.00000
     44      -4.6884      2.00000
     45       2.1544      2.00000
     46       2.2498      2.00000
     47       2.3162      2.00000
     48       2.7649      2.00000
     49       2.7816      2.00000
     50       2.9183      2.00000
     51       2.9442      2.00000
     52       3.1155      2.00000
     53       3.1811      2.00000
     54       3.2374      2.00000
     55       3.3646      2.00000
     56       3.3689      2.00000
     57       3.5587      2.00000
     58       3.6012      2.00000
     59       3.6303      2.00000
     60       3.6380      2.00000
     61       3.8126      2.00000
     62       3.8259      2.00000
     63       4.0053      2.00000
     64       4.0374      2.00000
     65       4.0994      2.00000
     66       4.1363      2.00000
     67       4.3679      2.00000
     68       4.4313      2.00000
     69       4.4470      2.00000
     70       4.6222      2.00000
     71       4.7901      2.00000
     72       4.8590      2.00000
     73       4.9231      2.00000
     74       4.9602      2.00000
     75       4.9754      2.00000
     76       5.1448      2.00000
     77       5.1626      2.00000
     78       5.4798      2.00000
     79       5.5560      2.00000
     80       5.6516      2.00000
     81       7.0054      2.01425
     82       7.2592      1.96153
     83       7.2878      1.86009
     84       7.4266      0.88016
     85       7.4566      0.63566
     86       7.4621      0.59352
     87       7.4688      0.54317
     88       7.4944      0.36655
     89       7.5140      0.25116
     90       7.5249      0.19489
     91       7.5387      0.13278
     92       7.5419      0.11976
     93       7.5658      0.03786
     94       7.5660      0.03720
     95       7.5716      0.02201
     96       7.5841     -0.00706
     97       7.5910     -0.02031
     98       7.6047     -0.04134
     99       7.6050     -0.04175
    100       7.6154     -0.05327
    101       7.6207     -0.05785
    102       7.6282     -0.06301
    103       7.6432     -0.06921
    104       7.6597     -0.07087

 k-point     8 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4675      2.00000
      2     -27.4632      2.00000
      3     -27.4439      2.00000
      4     -27.4415      2.00000
      5     -27.4190      2.00000
      6     -27.4173      2.00000
      7     -27.4114      2.00000
      8     -27.4091      2.00000
      9     -10.7900      2.00000
     10     -10.7475      2.00000
     11     -10.7473      2.00000
     12     -10.7099      2.00000
     13     -10.6700      2.00000
     14     -10.6651      2.00000
     15     -10.6419      2.00000
     16     -10.5513      2.00000
     17     -10.5189      2.00000
     18     -10.4718      2.00000
     19     -10.4370      2.00000
     20     -10.4350      2.00000
     21     -10.3980      2.00000
     22     -10.3658      2.00000
     23     -10.3485      2.00000
     24     -10.3106      2.00000
     25     -10.2925      2.00000
     26     -10.2792      2.00000
     27     -10.2524      2.00000
     28     -10.2235      2.00000
     29     -10.2178      2.00000
     30     -10.1530      2.00000
     31     -10.1483      2.00000
     32     -10.1337      2.00000
     33      -5.6044      2.00000
     34      -5.4352      2.00000
     35      -5.2994      2.00000
     36      -5.2629      2.00000
     37      -5.1096      2.00000
     38      -5.0882      2.00000
     39      -5.0332      2.00000
     40      -4.9984      2.00000
     41      -4.9140      2.00000
     42      -4.8854      2.00000
     43      -4.8454      2.00000
     44      -4.8075      2.00000
     45       2.2853      2.00000
     46       2.4342      2.00000
     47       2.4774      2.00000
     48       2.6007      2.00000
     49       2.6510      2.00000
     50       2.7974      2.00000
     51       2.8376      2.00000
     52       2.9463      2.00000
     53       3.1870      2.00000
     54       3.2565      2.00000
     55       3.2963      2.00000
     56       3.3629      2.00000
     57       3.3766      2.00000
     58       3.5675      2.00000
     59       3.5698      2.00000
     60       3.7795      2.00000
     61       3.8410      2.00000
     62       3.8949      2.00000
     63       3.9441      2.00000
     64       4.0134      2.00000
     65       4.1115      2.00000
     66       4.1257      2.00000
     67       4.3890      2.00000
     68       4.4277      2.00000
     69       4.4432      2.00000
     70       4.5171      2.00000
     71       4.6166      2.00000
     72       4.8202      2.00000
     73       4.8693      2.00000
     74       4.9028      2.00000
     75       4.9470      2.00000
     76       5.0673      2.00000
     77       5.1850      2.00000
     78       5.2561      2.00000
     79       5.3993      2.00000
     80       5.5965      2.00000
     81       7.2708      1.92512
     82       7.3034      1.78749
     83       7.4135      0.99099
     84       7.4192      0.94290
     85       7.4753      0.49611
     86       7.4753      0.49574
     87       7.4824      0.44566
     88       7.4984      0.34142
     89       7.5185      0.22721
     90       7.5195      0.22220
     91       7.5197      0.22082
     92       7.5365      0.14220
     93       7.5470      0.09983
     94       7.5598      0.05569
     95       7.5641      0.04255
     96       7.5658      0.03773
     97       7.5770      0.00868
     98       7.6008     -0.03602
     99       7.6123     -0.05018
    100       7.6160     -0.05381
    101       7.6349     -0.06643
    102       7.6401     -0.06833
    103       7.6441     -0.06943
    104       7.6476     -0.07014

 k-point     9 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4556      2.00000
      2     -27.4534      2.00000
      3     -27.4337      2.00000
      4     -27.4324      2.00000
      5     -27.4075      2.00000
      6     -27.4071      2.00000
      7     -27.4039      2.00000
      8     -27.4022      2.00000
      9     -10.9286      2.00000
     10     -10.9013      2.00000
     11     -10.8005      2.00000
     12     -10.7934      2.00000
     13     -10.6853      2.00000
     14     -10.6707      2.00000
     15     -10.6463      2.00000
     16     -10.6135      2.00000
     17     -10.5781      2.00000
     18     -10.5371      2.00000
     19     -10.5262      2.00000
     20     -10.5049      2.00000
     21     -10.4351      2.00000
     22     -10.3893      2.00000
     23     -10.3328      2.00000
     24     -10.3150      2.00000
     25     -10.2837      2.00000
     26     -10.2557      2.00000
     27     -10.2472      2.00000
     28     -10.2379      2.00000
     29     -10.2216      2.00000
     30     -10.1598      2.00000
     31     -10.1356      2.00000
     32     -10.1252      2.00000
     33      -5.5544      2.00000
     34      -5.4816      2.00000
     35      -5.4144      2.00000
     36      -5.2282      2.00000
     37      -5.1923      2.00000
     38      -5.1346      2.00000
     39      -5.0524      2.00000
     40      -4.9982      2.00000
     41      -4.8748      2.00000
     42      -4.7847      2.00000
     43      -4.7320      2.00000
     44      -4.7292      2.00000
     45       2.2266      2.00000
     46       2.3376      2.00000
     47       2.4255      2.00000
     48       2.5899      2.00000
     49       2.6278      2.00000
     50       2.7480      2.00000
     51       2.8247      2.00000
     52       2.9551      2.00000
     53       3.0201      2.00000
     54       3.0309      2.00000
     55       3.1951      2.00000
     56       3.3480      2.00000
     57       3.4326      2.00000
     58       3.5743      2.00000
     59       3.6447      2.00000
     60       3.7196      2.00000
     61       3.7923      2.00000
     62       3.8992      2.00000
     63       4.0192      2.00000
     64       4.0684      2.00000
     65       4.1849      2.00000
     66       4.2486      2.00000
     67       4.2527      2.00000
     68       4.4003      2.00000
     69       4.4349      2.00000
     70       4.5095      2.00000
     71       4.6263      2.00000
     72       4.7905      2.00000
     73       4.8175      2.00000
     74       4.8949      2.00000
     75       4.9506      2.00000
     76       5.0177      2.00000
     77       5.0818      2.00000
     78       5.1589      2.00000
     79       5.3868      2.00000
     80       5.3894      2.00000
     81       7.3591      1.43370
     82       7.3714      1.33863
     83       7.4107      1.01401
     84       7.4387      0.77922
     85       7.4520      0.67223
     86       7.4857      0.42348
     87       7.4917      0.38390
     88       7.5049      0.30211
     89       7.5189      0.22503
     90       7.5198      0.22047
     91       7.5295      0.17330
     92       7.5412      0.12239
     93       7.5450      0.10731
     94       7.5511      0.08486
     95       7.5833     -0.00534
     96       7.5929     -0.02359
     97       7.5934     -0.02445
     98       7.6099     -0.04762
     99       7.6198     -0.05709
    100       7.6274     -0.06254
    101       7.6395     -0.06815
    102       7.6483     -0.07024
    103       7.6536     -0.07080
    104       7.6554     -0.07089

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4500      2.00000
      2     -27.4500      2.00000
      3     -27.4289      2.00000
      4     -27.4289      2.00000
      5     -27.4018      2.00000
      6     -27.4018      2.00000
      7     -27.4011      2.00000
      8     -27.4011      2.00000
      9     -11.0007      2.00000
     10     -11.0007      2.00000
     11     -10.8603      2.00000
     12     -10.8603      2.00000
     13     -10.7419      2.00000
     14     -10.7419      2.00000
     15     -10.6593      2.00000
     16     -10.6593      2.00000
     17     -10.5253      2.00000
     18     -10.5253      2.00000
     19     -10.4498      2.00000
     20     -10.4498      2.00000
     21     -10.4380      2.00000
     22     -10.4380      2.00000
     23     -10.2894      2.00000
     24     -10.2894      2.00000
     25     -10.2885      2.00000
     26     -10.2885      2.00000
     27     -10.2383      2.00000
     28     -10.2383      2.00000
     29     -10.1929      2.00000
     30     -10.1929      2.00000
     31     -10.1246      2.00000
     32     -10.1246      2.00000
     33      -5.6044      2.00000
     34      -5.6044      2.00000
     35      -5.3810      2.00000
     36      -5.3810      2.00000
     37      -5.2245      2.00000
     38      -5.2245      2.00000
     39      -4.9090      2.00000
     40      -4.9090      2.00000
     41      -4.7797      2.00000
     42      -4.7797      2.00000
     43      -4.6877      2.00000
     44      -4.6877      2.00000
     45       2.3094      2.00000
     46       2.3094      2.00000
     47       2.4346      2.00000
     48       2.4346      2.00000
     49       2.5326      2.00000
     50       2.5326      2.00000
     51       2.8670      2.00000
     52       2.8670      2.00000
     53       2.9805      2.00000
     54       2.9805      2.00000
     55       3.2981      2.00000
     56       3.2981      2.00000
     57       3.5798      2.00000
     58       3.5798      2.00000
     59       3.6796      2.00000
     60       3.6796      2.00000
     61       3.9229      2.00000
     62       3.9229      2.00000
     63       3.9576      2.00000
     64       3.9576      2.00000
     65       4.3011      2.00000
     66       4.3011      2.00000
     67       4.3387      2.00000
     68       4.3387      2.00000
     69       4.4509      2.00000
     70       4.4509      2.00000
     71       4.6200      2.00000
     72       4.6200      2.00000
     73       4.8777      2.00000
     74       4.8777      2.00000
     75       4.8983      2.00000
     76       4.8983      2.00000
     77       5.1987      2.00000
     78       5.1987      2.00000
     79       5.3328      2.00000
     80       5.3328      2.00000
     81       7.3752      1.30921
     82       7.3752      1.30919
     83       7.4035      1.07529
     84       7.4035      1.07526
     85       7.4885      0.40459
     86       7.4885      0.40457
     87       7.5046      0.30419
     88       7.5046      0.30418
     89       7.5151      0.24506
     90       7.5151      0.24504
     91       7.5384      0.13384
     92       7.5384      0.13382
     93       7.5459      0.10414
     94       7.5459      0.10413
     95       7.6053     -0.04208
     96       7.6053     -0.04208
     97       7.6069     -0.04407
     98       7.6069     -0.04408
     99       7.6447     -0.06957
    100       7.6447     -0.06957
    101       7.6482     -0.07022
    102       7.6482     -0.07023
    103       7.6637     -0.07062
    104       7.6637     -0.07062

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4709      2.00000
      2     -27.4709      2.00000
      3     -27.4656      2.00000
      4     -27.4656      2.00000
      5     -27.4314      2.00000
      6     -27.4314      2.00000
      7     -27.4229      2.00000
      8     -27.4229      2.00000
      9     -10.8990      2.00000
     10     -10.8990      2.00000
     11     -10.7123      2.00000
     12     -10.7123      2.00000
     13     -10.6595      2.00000
     14     -10.6595      2.00000
     15     -10.5359      2.00000
     16     -10.5359      2.00000
     17     -10.4491      2.00000
     18     -10.4491      2.00000
     19     -10.2771      2.00000
     20     -10.2771      2.00000
     21     -10.2388      2.00000
     22     -10.2388      2.00000
     23     -10.1948      2.00000
     24     -10.1948      2.00000
     25     -10.1657      2.00000
     26     -10.1657      2.00000
     27     -10.1623      2.00000
     28     -10.1623      2.00000
     29     -10.1438      2.00000
     30     -10.1438      2.00000
     31     -10.1088      2.00000
     32     -10.1088      2.00000
     33      -5.7163      2.00000
     34      -5.7163      2.00000
     35      -5.4109      2.00000
     36      -5.4109      2.00000
     37      -5.1909      2.00000
     38      -5.1909      2.00000
     39      -5.1169      2.00000
     40      -5.1169      2.00000
     41      -4.8105      2.00000
     42      -4.8105      2.00000
     43      -4.6272      2.00000
     44      -4.6272      2.00000
     45       2.3201      2.00000
     46       2.3201      2.00000
     47       2.5080      2.00000
     48       2.5080      2.00000
     49       2.8555      2.00000
     50       2.8555      2.00000
     51       3.1839      2.00000
     52       3.1839      2.00000
     53       3.3151      2.00000
     54       3.3151      2.00000
     55       3.3263      2.00000
     56       3.3263      2.00000
     57       3.4482      2.00000
     58       3.4482      2.00000
     59       3.6586      2.00000
     60       3.6586      2.00000
     61       3.6945      2.00000
     62       3.6945      2.00000
     63       3.6994      2.00000
     64       3.6994      2.00000
     65       4.2453      2.00000
     66       4.2453      2.00000
     67       4.3760      2.00000
     68       4.3760      2.00000
     69       4.6631      2.00000
     70       4.6631      2.00000
     71       4.9031      2.00000
     72       4.9031      2.00000
     73       4.9989      2.00000
     74       4.9989      2.00000
     75       5.1837      2.00000
     76       5.1837      2.00000
     77       5.2975      2.00000
     78       5.2975      2.00000
     79       5.6460      2.00000
     80       5.6460      2.00000
     81       7.1860      2.06790
     82       7.1860      2.06790
     83       7.3464      1.52590
     84       7.3465      1.52590
     85       7.4606      0.60466
     86       7.4606      0.60465
     87       7.4827      0.44390
     88       7.4827      0.44389
     89       7.5003      0.33001
     90       7.5003      0.33000
     91       7.5263      0.18816
     92       7.5263      0.18815
     93       7.5806      0.00033
     94       7.5806      0.00033
     95       7.5907     -0.01976
     96       7.5907     -0.01977
     97       7.6001     -0.03497
     98       7.6001     -0.03497
     99       7.6084     -0.04590
    100       7.6084     -0.04590
    101       7.6287     -0.06329
    102       7.6287     -0.06330
    103       7.6722     -0.06938
    104       7.6722     -0.06938

 k-point    12 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4665      2.00000
      2     -27.4665      2.00000
      3     -27.4615      2.00000
      4     -27.4615      2.00000
      5     -27.4272      2.00000
      6     -27.4272      2.00000
      7     -27.4197      2.00000
      8     -27.4197      2.00000
      9     -10.8568      2.00000
     10     -10.8568      2.00000
     11     -10.6908      2.00000
     12     -10.6908      2.00000
     13     -10.6579      2.00000
     14     -10.6579      2.00000
     15     -10.5399      2.00000
     16     -10.5399      2.00000
     17     -10.4343      2.00000
     18     -10.4343      2.00000
     19     -10.2932      2.00000
     20     -10.2932      2.00000
     21     -10.2754      2.00000
     22     -10.2754      2.00000
     23     -10.2559      2.00000
     24     -10.2559      2.00000
     25     -10.2350      2.00000
     26     -10.2350      2.00000
     27     -10.2036      2.00000
     28     -10.2036      2.00000
     29     -10.1829      2.00000
     30     -10.1829      2.00000
     31     -10.1514      2.00000
     32     -10.1514      2.00000
     33      -5.6172      2.00000
     34      -5.6172      2.00000
     35      -5.3480      2.00000
     36      -5.3480      2.00000
     37      -5.1268      2.00000
     38      -5.1268      2.00000
     39      -5.0985      2.00000
     40      -5.0985      2.00000
     41      -4.8745      2.00000
     42      -4.8745      2.00000
     43      -4.7120      2.00000
     44      -4.7120      2.00000
     45       2.2983      2.00000
     46       2.2983      2.00000
     47       2.5183      2.00000
     48       2.5183      2.00000
     49       2.8544      2.00000
     50       2.8544      2.00000
     51       2.9864      2.00000
     52       2.9864      2.00000
     53       3.2315      2.00000
     54       3.2315      2.00000
     55       3.3685      2.00000
     56       3.3685      2.00000
     57       3.4493      2.00000
     58       3.4493      2.00000
     59       3.6944      2.00000
     60       3.6944      2.00000
     61       3.7598      2.00000
     62       3.7598      2.00000
     63       3.8981      2.00000
     64       3.8981      2.00000
     65       3.9789      2.00000
     66       3.9789      2.00000
     67       4.5198      2.00000
     68       4.5198      2.00000
     69       4.7152      2.00000
     70       4.7152      2.00000
     71       4.8486      2.00000
     72       4.8486      2.00000
     73       4.9935      2.00000
     74       4.9935      2.00000
     75       5.0886      2.00000
     76       5.0886      2.00000
     77       5.2529      2.00000
     78       5.2529      2.00000
     79       5.6134      2.00000
     80       5.6134      2.00000
     81       7.2334      2.02105
     82       7.2334      2.02105
     83       7.3869      1.21372
     84       7.3869      1.21371
     85       7.4646      0.57463
     86       7.4646      0.57462
     87       7.4876      0.41100
     88       7.4876      0.41100
     89       7.5039      0.30819
     90       7.5039      0.30819
     91       7.5228      0.20557
     92       7.5228      0.20556
     93       7.5675      0.03287
     94       7.5675      0.03286
     95       7.5930     -0.02375
     96       7.5930     -0.02375
     97       7.5973     -0.03075
     98       7.5973     -0.03075
     99       7.6095     -0.04709
    100       7.6095     -0.04710
    101       7.6262     -0.06180
    102       7.6262     -0.06180
    103       7.6528     -0.07075
    104       7.6528     -0.07075

 k-point    13 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4557      2.00000
      2     -27.4556      2.00000
      3     -27.4520      2.00000
      4     -27.4520      2.00000
      5     -27.4172      2.00000
      6     -27.4172      2.00000
      7     -27.4116      2.00000
      8     -27.4116      2.00000
      9     -10.7507      2.00000
     10     -10.7507      2.00000
     11     -10.7259      2.00000
     12     -10.7259      2.00000
     13     -10.6791      2.00000
     14     -10.6791      2.00000
     15     -10.5977      2.00000
     16     -10.5977      2.00000
     17     -10.4650      2.00000
     18     -10.4650      2.00000
     19     -10.3957      2.00000
     20     -10.3957      2.00000
     21     -10.3899      2.00000
     22     -10.3899      2.00000
     23     -10.3669      2.00000
     24     -10.3669      2.00000
     25     -10.2881      2.00000
     26     -10.2881      2.00000
     27     -10.2493      2.00000
     28     -10.2493      2.00000
     29     -10.2100      2.00000
     30     -10.2100      2.00000
     31     -10.1451      2.00000
     32     -10.1451      2.00000
     33      -5.4668      2.00000
     34      -5.4667      2.00000
     35      -5.2704      2.00000
     36      -5.2704      2.00000
     37      -5.0836      2.00000
     38      -5.0836      2.00000
     39      -5.0053      2.00000
     40      -5.0053      2.00000
     41      -4.9657      2.00000
     42      -4.9657      2.00000
     43      -4.8344      2.00000
     44      -4.8344      2.00000
     45       2.2406      2.00000
     46       2.2406      2.00000
     47       2.5199      2.00000
     48       2.5199      2.00000
     49       2.6502      2.00000
     50       2.6502      2.00000
     51       3.0184      2.00000
     52       3.0184      2.00000
     53       3.1343      2.00000
     54       3.1343      2.00000
     55       3.2807      2.00000
     56       3.2807      2.00000
     57       3.5311      2.00000
     58       3.5311      2.00000
     59       3.6159      2.00000
     60       3.6159      2.00000
     61       3.8533      2.00000
     62       3.8533      2.00000
     63       3.9042      2.00000
     64       3.9042      2.00000
     65       4.1634      2.00000
     66       4.1634      2.00000
     67       4.4383      2.00000
     68       4.4383      2.00000
     69       4.6385      2.00000
     70       4.6385      2.00000
     71       4.7669      2.00000
     72       4.7669      2.00000
     73       4.9098      2.00000
     74       4.9098      2.00000
     75       4.9954      2.00000
     76       4.9954      2.00000
     77       5.2084      2.00000
     78       5.2084      2.00000
     79       5.6170      2.00000
     80       5.6170      2.00000
     81       7.2925      1.83967
     82       7.2925      1.83966
     83       7.4373      0.79134
     84       7.4373      0.79133
     85       7.4606      0.60522
     86       7.4606      0.60521
     87       7.5068      0.29126
     88       7.5068      0.29125
     89       7.5117      0.26380
     90       7.5117      0.26380
     91       7.5358      0.14521
     92       7.5358      0.14521
     93       7.5574      0.06339
     94       7.5574      0.06339
     95       7.5786      0.00483
     96       7.5786      0.00483
     97       7.5929     -0.02357
     98       7.5929     -0.02358
     99       7.6017     -0.03734
    100       7.6017     -0.03735
    101       7.6320     -0.06508
    102       7.6320     -0.06508
    103       7.6352     -0.06656
    104       7.6352     -0.06656

 k-point    14 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4447      2.00000
      2     -27.4447      2.00000
      3     -27.4426      2.00000
      4     -27.4426      2.00000
      5     -27.4069      2.00000
      6     -27.4069      2.00000
      7     -27.4038      2.00000
      8     -27.4038      2.00000
      9     -10.8713      2.00000
     10     -10.8713      2.00000
     11     -10.8447      2.00000
     12     -10.8447      2.00000
     13     -10.6830      2.00000
     14     -10.6830      2.00000
     15     -10.6444      2.00000
     16     -10.6444      2.00000
     17     -10.5829      2.00000
     18     -10.5829      2.00000
     19     -10.4380      2.00000
     20     -10.4380      2.00000
     21     -10.3775      2.00000
     22     -10.3775      2.00000
     23     -10.3519      2.00000
     24     -10.3519      2.00000
     25     -10.2799      2.00000
     26     -10.2799      2.00000
     27     -10.2523      2.00000
     28     -10.2523      2.00000
     29     -10.1925      2.00000
     30     -10.1925      2.00000
     31     -10.1480      2.00000
     32     -10.1480      2.00000
     33      -5.4729      2.00000
     34      -5.4729      2.00000
     35      -5.3552      2.00000
     36      -5.3552      2.00000
     37      -5.1396      2.00000
     38      -5.1396      2.00000
     39      -5.0763      2.00000
     40      -5.0763      2.00000
     41      -4.8093      2.00000
     42      -4.8093      2.00000
     43      -4.7189      2.00000
     44      -4.7189      2.00000
     45       2.3015      2.00000
     46       2.3015      2.00000
     47       2.3637      2.00000
     48       2.3637      2.00000
     49       2.6158      2.00000
     50       2.6158      2.00000
     51       2.9630      2.00000
     52       2.9630      2.00000
     53       3.1052      2.00000
     54       3.1052      2.00000
     55       3.2101      2.00000
     56       3.2101      2.00000
     57       3.3231      2.00000
     58       3.3231      2.00000
     59       3.6940      2.00000
     60       3.6940      2.00000
     61       3.8545      2.00000
     62       3.8545      2.00000
     63       3.9221      2.00000
     64       3.9221      2.00000
     65       4.2487      2.00000
     66       4.2487      2.00000
     67       4.4655      2.00000
     68       4.4655      2.00000
     69       4.5380      2.00000
     70       4.5380      2.00000
     71       4.6797      2.00000
     72       4.6797      2.00000
     73       4.8044      2.00000
     74       4.8044      2.00000
     75       5.0186      2.00000
     76       5.0186      2.00000
     77       5.1654      2.00000
     78       5.1654      2.00000
     79       5.6159      2.00000
     80       5.6159      2.00000
     81       7.3320      1.62335
     82       7.3320      1.62334
     83       7.4264      0.88165
     84       7.4264      0.88164
     85       7.4745      0.50170
     86       7.4745      0.50169
     87       7.5128      0.25742
     88       7.5128      0.25740
     89       7.5331      0.15682
     90       7.5331      0.15682
     91       7.5379      0.13586
     92       7.5379      0.13586
     93       7.5577      0.06233
     94       7.5577      0.06233
     95       7.5734      0.01746
     96       7.5734      0.01746
     97       7.6036     -0.03991
     98       7.6036     -0.03992
     99       7.6137     -0.05160
    100       7.6137     -0.05162
    101       7.6480     -0.07019
    102       7.6481     -0.07021
    103       7.6553     -0.07088
    104       7.6587     -0.07090

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4396      2.00000
      2     -27.4396      2.00000
      3     -27.4396      2.00000
      4     -27.4396      2.00000
      5     -27.4016      2.00000
      6     -27.4016      2.00000
      7     -27.4016      2.00000
      8     -27.4016      2.00000
      9     -10.9312      2.00000
     10     -10.9312      2.00000
     11     -10.9312      2.00000
     12     -10.9312      2.00000
     13     -10.7218      2.00000
     14     -10.7218      2.00000
     15     -10.7218      2.00000
     16     -10.7218      2.00000
     17     -10.4805      2.00000
     18     -10.4805      2.00000
     19     -10.4805      2.00000
     20     -10.4805      2.00000
     21     -10.3406      2.00000
     22     -10.3406      2.00000
     23     -10.3406      2.00000
     24     -10.3406      2.00000
     25     -10.2657      2.00000
     26     -10.2657      2.00000
     27     -10.2657      2.00000
     28     -10.2657      2.00000
     29     -10.1662      2.00000
     30     -10.1662      2.00000
     31     -10.1662      2.00000
     32     -10.1662      2.00000
     33      -5.4749      2.00000
     34      -5.4749      2.00000
     35      -5.4749      2.00000
     36      -5.4749      2.00000
     37      -5.1270      2.00000
     38      -5.1270      2.00000
     39      -5.1270      2.00000
     40      -5.1270      2.00000
     41      -4.6854      2.00000
     42      -4.6854      2.00000
     43      -4.6854      2.00000
     44      -4.6854      2.00000
     45       2.3429      2.00000
     46       2.3429      2.00000
     47       2.3429      2.00000
     48       2.3429      2.00000
     49       2.7414      2.00000
     50       2.7414      2.00000
     51       2.7414      2.00000
     52       2.7414      2.00000
     53       3.0395      2.00000
     54       3.0395      2.00000
     55       3.0395      2.00000
     56       3.0395      2.00000
     57       3.5616      2.00000
     58       3.5616      2.00000
     59       3.5616      2.00000
     60       3.5616      2.00000
     61       3.9330      2.00000
     62       3.9330      2.00000
     63       3.9330      2.00000
     64       3.9330      2.00000
     65       4.2938      2.00000
     66       4.2938      2.00000
     67       4.2938      2.00000
     68       4.2938      2.00000
     69       4.5573      2.00000
     70       4.5573      2.00000
     71       4.5573      2.00000
     72       4.5573      2.00000
     73       4.8962      2.00000
     74       4.8962      2.00000
     75       4.8962      2.00000
     76       4.8962      2.00000
     77       5.4479      2.00000
     78       5.4479      2.00000
     79       5.4479      2.00000
     80       5.4479      2.00000
     81       7.3823      1.25134
     82       7.3823      1.25133
     83       7.3823      1.25130
     84       7.3823      1.25129
     85       7.4952      0.36159
     86       7.4952      0.36157
     87       7.4952      0.36157
     88       7.4952      0.36156
     89       7.5390      0.13136
     90       7.5390      0.13135
     91       7.5390      0.13134
     92       7.5390      0.13133
     93       7.5639      0.04323
     94       7.5639      0.04322
     95       7.5639      0.04322
     96       7.5639      0.04322
     97       7.6334     -0.06574
     98       7.6334     -0.06575
     99       7.6334     -0.06575
    100       7.6335     -0.06578
    101       7.6666     -0.07029
    102       7.6667     -0.07028
    103       7.6668     -0.07027
    104       7.6719     -0.06944

 k-point    16 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4862      2.00000
      2     -27.4861      2.00000
      3     -27.4515      2.00000
      4     -27.4515      2.00000
      5     -27.4333      2.00000
      6     -27.4333      2.00000
      7     -27.4197      2.00000
      8     -27.4197      2.00000
      9     -10.9485      2.00000
     10     -10.9485      2.00000
     11     -10.7939      2.00000
     12     -10.7939      2.00000
     13     -10.7193      2.00000
     14     -10.7193      2.00000
     15     -10.4860      2.00000
     16     -10.4860      2.00000
     17     -10.3171      2.00000
     18     -10.3171      2.00000
     19     -10.2706      2.00000
     20     -10.2706      2.00000
     21     -10.2302      2.00000
     22     -10.2302      2.00000
     23     -10.2016      2.00000
     24     -10.2016      2.00000
     25     -10.1531      2.00000
     26     -10.1531      2.00000
     27     -10.1503      2.00000
     28     -10.1503      2.00000
     29     -10.1275      2.00000
     30     -10.1275      2.00000
     31     -10.1013      2.00000
     32     -10.1013      2.00000
     33      -6.1401      2.00000
     34      -6.1401      2.00000
     35      -5.3468      2.00000
     36      -5.3468      2.00000
     37      -5.1218      2.00000
     38      -5.1218      2.00000
     39      -4.9231      2.00000
     40      -4.9231      2.00000
     41      -4.7605      2.00000
     42      -4.7605      2.00000
     43      -4.5593      2.00000
     44      -4.5593      2.00000
     45       1.8759      2.00000
     46       1.8759      2.00000
     47       2.5054      2.00000
     48       2.5054      2.00000
     49       2.8942      2.00000
     50       2.8942      2.00000
     51       3.1457      2.00000
     52       3.1457      2.00000
     53       3.1759      2.00000
     54       3.1759      2.00000
     55       3.5588      2.00000
     56       3.5588      2.00000
     57       3.6082      2.00000
     58       3.6082      2.00000
     59       3.7036      2.00000
     60       3.7036      2.00000
     61       3.8390      2.00000
     62       3.8390      2.00000
     63       4.0325      2.00000
     64       4.0325      2.00000
     65       4.3376      2.00000
     66       4.3376      2.00000
     67       4.3584      2.00000
     68       4.3584      2.00000
     69       4.5196      2.00000
     70       4.5196      2.00000
     71       4.7196      2.00000
     72       4.7196      2.00000
     73       4.8999      2.00000
     74       4.8999      2.00000
     75       5.2934      2.00000
     76       5.2934      2.00000
     77       5.3562      2.00000
     78       5.3562      2.00000
     79       5.5630      2.00000
     80       5.5630      2.00000
     81       6.8375      2.00037
     82       6.8375      2.00037
     83       7.3633      1.40165
     84       7.3633      1.40163
     85       7.4256      0.88892
     86       7.4256      0.88889
     87       7.4957      0.35801
     88       7.4957      0.35801
     89       7.5388      0.13221
     90       7.5388      0.13220
     91       7.5576      0.06264
     92       7.5576      0.06263
     93       7.5755      0.01210
     94       7.5755      0.01209
     95       7.5873     -0.01338
     96       7.5873     -0.01338
     97       7.5973     -0.03083
     98       7.5973     -0.03083
     99       7.6060     -0.04290
    100       7.6060     -0.04290
    101       7.6094     -0.04698
    102       7.6094     -0.04698
    103       7.6582     -0.07091
    104       7.6582     -0.07091

 k-point    17 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4816      2.00000
      2     -27.4816      2.00000
      3     -27.4476      2.00000
      4     -27.4476      2.00000
      5     -27.4292      2.00000
      6     -27.4292      2.00000
      7     -27.4165      2.00000
      8     -27.4165      2.00000
      9     -10.9036      2.00000
     10     -10.9036      2.00000
     11     -10.7558      2.00000
     12     -10.7558      2.00000
     13     -10.7012      2.00000
     14     -10.7012      2.00000
     15     -10.4896      2.00000
     16     -10.4896      2.00000
     17     -10.3725      2.00000
     18     -10.3725      2.00000
     19     -10.3235      2.00000
     20     -10.3235      2.00000
     21     -10.2545      2.00000
     22     -10.2545      2.00000
     23     -10.2297      2.00000
     24     -10.2297      2.00000
     25     -10.2092      2.00000
     26     -10.2092      2.00000
     27     -10.1993      2.00000
     28     -10.1993      2.00000
     29     -10.1654      2.00000
     30     -10.1654      2.00000
     31     -10.1366      2.00000
     32     -10.1365      2.00000
     33      -5.9679      2.00000
     34      -5.9679      2.00000
     35      -5.2707      2.00000
     36      -5.2707      2.00000
     37      -5.0731      2.00000
     38      -5.0731      2.00000
     39      -4.9683      2.00000
     40      -4.9683      2.00000
     41      -4.8559      2.00000
     42      -4.8559      2.00000
     43      -4.6409      2.00000
     44      -4.6409      2.00000
     45       2.0909      2.00000
     46       2.0909      2.00000
     47       2.4659      2.00000
     48       2.4659      2.00000
     49       2.9287      2.00000
     50       2.9287      2.00000
     51       3.0921      2.00000
     52       3.0921      2.00000
     53       3.2748      2.00000
     54       3.2748      2.00000
     55       3.3902      2.00000
     56       3.3902      2.00000
     57       3.5451      2.00000
     58       3.5451      2.00000
     59       3.6753      2.00000
     60       3.6754      2.00000
     61       3.9946      2.00000
     62       3.9946      2.00000
     63       4.0034      2.00000
     64       4.0034      2.00000
     65       4.0955      2.00000
     66       4.0955      2.00000
     67       4.3958      2.00000
     68       4.3958      2.00000
     69       4.5162      2.00000
     70       4.5162      2.00000
     71       4.6264      2.00000
     72       4.6264      2.00000
     73       4.9162      2.00000
     74       4.9162      2.00000
     75       5.0260      2.00000
     76       5.0260      2.00000
     77       5.4540      2.00000
     78       5.4540      2.00000
     79       5.5499      2.00000
     80       5.5499      2.00000
     81       6.9944      2.01183
     82       6.9944      2.01183
     83       7.3950      1.14652
     84       7.3950      1.14650
     85       7.4416      0.75538
     86       7.4417      0.75537
     87       7.4788      0.47125
     88       7.4788      0.47124
     89       7.5343      0.15150
     90       7.5343      0.15150
     91       7.5434      0.11385
     92       7.5434      0.11384
     93       7.5739      0.01601
     94       7.5739      0.01601
     95       7.5810     -0.00053
     96       7.5810     -0.00053
     97       7.5852     -0.00941
     98       7.5852     -0.00941
     99       7.6036     -0.03994
    100       7.6037     -0.03994
    101       7.6107     -0.04850
    102       7.6107     -0.04850
    103       7.6547     -0.07086
    104       7.6547     -0.07086

 k-point    18 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4704      2.00000
      2     -27.4704      2.00000
      3     -27.4383      2.00000
      4     -27.4383      2.00000
      5     -27.4189      2.00000
      6     -27.4189      2.00000
      7     -27.4091      2.00000
      8     -27.4091      2.00000
      9     -10.7861      2.00000
     10     -10.7861      2.00000
     11     -10.7350      2.00000
     12     -10.7350      2.00000
     13     -10.6700      2.00000
     14     -10.6700      2.00000
     15     -10.5886      2.00000
     16     -10.5886      2.00000
     17     -10.5102      2.00000
     18     -10.5102      2.00000
     19     -10.4756      2.00000
     20     -10.4756      2.00000
     21     -10.3623      2.00000
     22     -10.3623      2.00000
     23     -10.3267      2.00000
     24     -10.3267      2.00000
     25     -10.2535      2.00000
     26     -10.2535      2.00000
     27     -10.2192      2.00000
     28     -10.2192      2.00000
     29     -10.1970      2.00000
     30     -10.1970      2.00000
     31     -10.1215      2.00000
     32     -10.1215      2.00000
     33      -5.5946      2.00000
     34      -5.5946      2.00000
     35      -5.2588      2.00000
     36      -5.2588      2.00000
     37      -5.1171      2.00000
     38      -5.1171      2.00000
     39      -5.0139      2.00000
     40      -5.0139      2.00000
     41      -4.8617      2.00000
     42      -4.8617      2.00000
     43      -4.8113      2.00000
     44      -4.8113      2.00000
     45       2.4160      2.00000
     46       2.4160      2.00000
     47       2.6273      2.00000
     48       2.6273      2.00000
     49       2.8127      2.00000
     50       2.8127      2.00000
     51       2.8926      2.00000
     52       2.8926      2.00000
     53       3.0996      2.00000
     54       3.0996      2.00000
     55       3.3030      2.00000
     56       3.3030      2.00000
     57       3.5278      2.00000
     58       3.5278      2.00000
     59       3.7865      2.00000
     60       3.7865      2.00000
     61       3.8851      2.00000
     62       3.8852      2.00000
     63       3.9355      2.00000
     64       3.9355      2.00000
     65       4.1874      2.00000
     66       4.1874      2.00000
     67       4.3687      2.00000
     68       4.3688      2.00000
     69       4.4624      2.00000
     70       4.4624      2.00000
     71       4.6246      2.00000
     72       4.6246      2.00000
     73       4.6536      2.00000
     74       4.6536      2.00000
     75       5.0235      2.00000
     76       5.0235      2.00000
     77       5.2244      2.00000
     78       5.2244      2.00000
     79       5.4904      2.00000
     80       5.4904      2.00000
     81       7.2677      1.93572
     82       7.2677      1.93571
     83       7.4362      0.79995
     84       7.4362      0.79994
     85       7.4641      0.57792
     86       7.4641      0.57792
     87       7.4806      0.45828
     88       7.4806      0.45827
     89       7.5069      0.29087
     90       7.5069      0.29086
     91       7.5240      0.19936
     92       7.5240      0.19935
     93       7.5535      0.07634
     94       7.5535      0.07634
     95       7.5545      0.07294
     96       7.5545      0.07294
     97       7.5967     -0.02987
     98       7.5967     -0.02988
     99       7.6157     -0.05355
    100       7.6157     -0.05355
    101       7.6247     -0.06079
    102       7.6247     -0.06079
    103       7.6572     -0.07092
    104       7.6572     -0.07092

 k-point    19 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4592      2.00000
      2     -27.4591      2.00000
      3     -27.4288      2.00000
      4     -27.4288      2.00000
      5     -27.4078      2.00000
      6     -27.4078      2.00000
      7     -27.4023      2.00000
      8     -27.4023      2.00000
      9     -10.9417      2.00000
     10     -10.9417      2.00000
     11     -10.7278      2.00000
     12     -10.7278      2.00000
     13     -10.7035      2.00000
     14     -10.7035      2.00000
     15     -10.6456      2.00000
     16     -10.6456      2.00000
     17     -10.5654      2.00000
     18     -10.5654      2.00000
     19     -10.5003      2.00000
     20     -10.5003      2.00000
     21     -10.4457      2.00000
     22     -10.4457      2.00000
     23     -10.3484      2.00000
     24     -10.3484      2.00000
     25     -10.2527      2.00000
     26     -10.2527      2.00000
     27     -10.2286      2.00000
     28     -10.2286      2.00000
     29     -10.1929      2.00000
     30     -10.1928      2.00000
     31     -10.1060      2.00000
     32     -10.1060      2.00000
     33      -5.5860      2.00000
     34      -5.5860      2.00000
     35      -5.2629      2.00000
     36      -5.2629      2.00000
     37      -5.1441      2.00000
     38      -5.1441      2.00000
     39      -5.0595      2.00000
     40      -5.0595      2.00000
     41      -4.7898      2.00000
     42      -4.7898      2.00000
     43      -4.7620      2.00000
     44      -4.7620      2.00000
     45       2.3911      2.00000
     46       2.3911      2.00000
     47       2.4941      2.00000
     48       2.4941      2.00000
     49       2.6089      2.00000
     50       2.6089      2.00000
     51       2.9261      2.00000
     52       2.9261      2.00000
     53       3.0696      2.00000
     54       3.0696      2.00000
     55       3.3392      2.00000
     56       3.3392      2.00000
     57       3.6207      2.00000
     58       3.6207      2.00000
     59       3.7158      2.00000
     60       3.7158      2.00000
     61       3.8958      2.00000
     62       3.8958      2.00000
     63       4.0795      2.00000
     64       4.0795      2.00000
     65       4.1709      2.00000
     66       4.1709      2.00000
     67       4.3164      2.00000
     68       4.3164      2.00000
     69       4.4500      2.00000
     70       4.4500      2.00000
     71       4.6916      2.00000
     72       4.6916      2.00000
     73       4.7600      2.00000
     74       4.7600      2.00000
     75       4.9157      2.00000
     76       4.9157      2.00000
     77       4.9723      2.00000
     78       4.9723      2.00000
     79       5.3215      2.00000
     80       5.3215      2.00000
     81       7.4079      1.03833
     82       7.4079      1.03831
     83       7.4355      0.80579
     84       7.4355      0.80578
     85       7.4616      0.59754
     86       7.4616      0.59751
     87       7.4757      0.49299
     88       7.4757      0.49299
     89       7.5085      0.28155
     90       7.5085      0.28154
     91       7.5345      0.15069
     92       7.5345      0.15068
     93       7.5431      0.11492
     94       7.5431      0.11492
     95       7.5522      0.08083
     96       7.5522      0.08083
     97       7.6187     -0.05618
     98       7.6187     -0.05618
     99       7.6300     -0.06401
    100       7.6300     -0.06401
    101       7.6490     -0.07035
    102       7.6490     -0.07035
    103       7.6770     -0.06832
    104       7.6779     -0.06811

 k-point    20 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4545      2.00000
      2     -27.4545      2.00000
      3     -27.4247      2.00000
      4     -27.4247      2.00000
      5     -27.4021      2.00000
      6     -27.4021      2.00000
      7     -27.4006      2.00000
      8     -27.4006      2.00000
      9     -11.0320      2.00000
     10     -11.0320      2.00000
     11     -10.7915      2.00000
     12     -10.7915      2.00000
     13     -10.7738      2.00000
     14     -10.7738      2.00000
     15     -10.6173      2.00000
     16     -10.6173      2.00000
     17     -10.5807      2.00000
     18     -10.5807      2.00000
     19     -10.4525      2.00000
     20     -10.4525      2.00000
     21     -10.4042      2.00000
     22     -10.4042      2.00000
     23     -10.3362      2.00000
     24     -10.3362      2.00000
     25     -10.3126      2.00000
     26     -10.3126      2.00000
     27     -10.2187      2.00000
     28     -10.2187      2.00000
     29     -10.1870      2.00000
     30     -10.1870      2.00000
     31     -10.0996      2.00000
     32     -10.0996      2.00000
     33      -5.6887      2.00000
     34      -5.6887      2.00000
     35      -5.2850      2.00000
     36      -5.2850      2.00000
     37      -5.2445      2.00000
     38      -5.2445      2.00000
     39      -4.8366      2.00000
     40      -4.8366      2.00000
     41      -4.8145      2.00000
     42      -4.8145      2.00000
     43      -4.7284      2.00000
     44      -4.7284      2.00000
     45       2.2475      2.00000
     46       2.2475      2.00000
     47       2.4400      2.00000
     48       2.4400      2.00000
     49       2.6108      2.00000
     50       2.6108      2.00000
     51       2.7732      2.00000
     52       2.7732      2.00000
     53       3.0875      2.00000
     54       3.0875      2.00000
     55       3.5336      2.00000
     56       3.5336      2.00000
     57       3.5819      2.00000
     58       3.5819      2.00000
     59       3.7228      2.00000
     60       3.7228      2.00000
     61       3.9604      2.00000
     62       3.9604      2.00000
     63       4.0708      2.00000
     64       4.0708      2.00000
     65       4.2285      2.00000
     66       4.2285      2.00000
     67       4.3416      2.00000
     68       4.3416      2.00000
     69       4.4642      2.00000
     70       4.4642      2.00000
     71       4.5313      2.00000
     72       4.5313      2.00000
     73       4.8823      2.00000
     74       4.8823      2.00000
     75       4.8837      2.00000
     76       4.8837      2.00000
     77       4.9932      2.00000
     78       4.9932      2.00000
     79       5.1846      2.00000
     80       5.1846      2.00000
     81       7.4065      1.04996
     82       7.4065      1.04993
     83       7.4140      0.98618
     84       7.4140      0.98617
     85       7.4698      0.53541
     86       7.4698      0.53540
     87       7.4960      0.35627
     88       7.4960      0.35624
     89       7.5221      0.20870
     90       7.5221      0.20868
     91       7.5278      0.18110
     92       7.5278      0.18108
     93       7.5469      0.10001
     94       7.5470      0.10000
     95       7.5566      0.06613
     96       7.5566      0.06612
     97       7.6319     -0.06504
     98       7.6319     -0.06505
     99       7.6495     -0.07041
    100       7.6495     -0.07041
    101       7.6539     -0.07082
    102       7.6539     -0.07082
    103       7.6880     -0.06508
    104       7.6921     -0.06366

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4809      2.00000
      2     -27.4809      2.00000
      3     -27.4558      2.00000
      4     -27.4558      2.00000
      5     -27.4325      2.00000
      6     -27.4325      2.00000
      7     -27.4211      2.00000
      8     -27.4211      2.00000
      9     -10.9073      2.00000
     10     -10.9073      2.00000
     11     -10.7941      2.00000
     12     -10.7941      2.00000
     13     -10.6960      2.00000
     14     -10.6959      2.00000
     15     -10.4840      2.00000
     16     -10.4840      2.00000
     17     -10.3604      2.00000
     18     -10.3604      2.00000
     19     -10.2735      2.00000
     20     -10.2735      2.00000
     21     -10.2372      2.00000
     22     -10.2372      2.00000
     23     -10.2170      2.00000
     24     -10.2170      2.00000
     25     -10.1585      2.00000
     26     -10.1585      2.00000
     27     -10.1517      2.00000
     28     -10.1517      2.00000
     29     -10.1390      2.00000
     30     -10.1390      2.00000
     31     -10.1048      2.00000
     32     -10.1048      2.00000
     33      -5.9751      2.00000
     34      -5.9751      2.00000
     35      -5.3365      2.00000
     36      -5.3364      2.00000
     37      -5.1593      2.00000
     38      -5.1593      2.00000
     39      -5.0136      2.00000
     40      -5.0136      2.00000
     41      -4.7639      2.00000
     42      -4.7639      2.00000
     43      -4.6134      2.00000
     44      -4.6134      2.00000
     45       2.0207      2.00000
     46       2.0207      2.00000
     47       2.5718      2.00000
     48       2.5718      2.00000
     49       2.9787      2.00000
     50       2.9787      2.00000
     51       3.1372      2.00000
     52       3.1372      2.00000
     53       3.2798      2.00000
     54       3.2798      2.00000
     55       3.2967      2.00000
     56       3.2967      2.00000
     57       3.4664      2.00000
     58       3.4664      2.00000
     59       3.6241      2.00000
     60       3.6241      2.00000
     61       3.8616      2.00000
     62       3.8616      2.00000
     63       3.9205      2.00000
     64       3.9205      2.00000
     65       4.2519      2.00000
     66       4.2519      2.00000
     67       4.4916      2.00000
     68       4.4916      2.00000
     69       4.6838      2.00000
     70       4.6838      2.00000
     71       4.6934      2.00000
     72       4.6934      2.00000
     73       4.9229      2.00000
     74       4.9229      2.00000
     75       5.1597      2.00000
     76       5.1597      2.00000
     77       5.2984      2.00000
     78       5.2984      2.00000
     79       5.6926      2.00000
     80       5.6926      2.00000
     81       6.9983      2.01264
     82       6.9983      2.01264
     83       7.3684      1.36222
     84       7.3684      1.36220
     85       7.4313      0.84089
     86       7.4313      0.84084
     87       7.4892      0.40035
     88       7.4892      0.40034
     89       7.5266      0.18688
     90       7.5266      0.18687
     91       7.5520      0.08151
     92       7.5520      0.08150
     93       7.5671      0.03413
     94       7.5671      0.03413
     95       7.5891     -0.01694
     96       7.5891     -0.01694
     97       7.6013     -0.03671
     98       7.6013     -0.03671
     99       7.6071     -0.04433
    100       7.6071     -0.04434
    101       7.6209     -0.05799
    102       7.6209     -0.05799
    103       7.6600     -0.07086
    104       7.6600     -0.07086

 k-point    22 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4765      2.00000
      2     -27.4765      2.00000
      3     -27.4521      2.00000
      4     -27.4520      2.00000
      5     -27.4284      2.00000
      6     -27.4284      2.00000
      7     -27.4179      2.00000
      8     -27.4179      2.00000
      9     -10.8664      2.00000
     10     -10.8664      2.00000
     11     -10.7586      2.00000
     12     -10.7586      2.00000
     13     -10.6834      2.00000
     14     -10.6833      2.00000
     15     -10.4780      2.00000
     16     -10.4780      2.00000
     17     -10.4106      2.00000
     18     -10.4106      2.00000
     19     -10.3165      2.00000
     20     -10.3165      2.00000
     21     -10.2625      2.00000
     22     -10.2624      2.00000
     23     -10.2250      2.00000
     24     -10.2250      2.00000
     25     -10.2193      2.00000
     26     -10.2193      2.00000
     27     -10.2076      2.00000
     28     -10.2076      2.00000
     29     -10.1778      2.00000
     30     -10.1778      2.00000
     31     -10.1536      2.00000
     32     -10.1536      2.00000
     33      -5.8302      2.00000
     34      -5.8302      2.00000
     35      -5.2694      2.00000
     36      -5.2694      2.00000
     37      -5.1253      2.00000
     38      -5.1253      2.00000
     39      -5.0129      2.00000
     40      -5.0129      2.00000
     41      -4.8396      2.00000
     42      -4.8396      2.00000
     43      -4.6994      2.00000
     44      -4.6994      2.00000
     45       2.1581      2.00000
     46       2.1582      2.00000
     47       2.5212      2.00000
     48       2.5212      2.00000
     49       2.9625      2.00000
     50       2.9625      2.00000
     51       3.0608      2.00000
     52       3.0608      2.00000
     53       3.1459      2.00000
     54       3.1459      2.00000
     55       3.3832      2.00000
     56       3.3832      2.00000
     57       3.5250      2.00000
     58       3.5250      2.00000
     59       3.5975      2.00000
     60       3.5975      2.00000
     61       3.8304      2.00000
     62       3.8304      2.00000
     63       4.0050      2.00000
     64       4.0050      2.00000
     65       4.1488      2.00000
     66       4.1488      2.00000
     67       4.4792      2.00000
     68       4.4792      2.00000
     69       4.5863      2.00000
     70       4.5863      2.00000
     71       4.7682      2.00000
     72       4.7682      2.00000
     73       4.8515      2.00000
     74       4.8515      2.00000
     75       5.0422      2.00000
     76       5.0422      2.00000
     77       5.3583      2.00000
     78       5.3583      2.00000
     79       5.6238      2.00000
     80       5.6238      2.00000
     81       7.1120      2.05513
     82       7.1120      2.05513
     83       7.3944      1.15161
     84       7.3944      1.15160
     85       7.4554      0.64547
     86       7.4554      0.64544
     87       7.4737      0.50703
     88       7.4737      0.50703
     89       7.5226      0.20637
     90       7.5226      0.20636
     91       7.5444      0.10975
     92       7.5444      0.10974
     93       7.5627      0.04682
     94       7.5627      0.04682
     95       7.5806      0.00043
     96       7.5806      0.00043
     97       7.5938     -0.02515
     98       7.5938     -0.02515
     99       7.6120     -0.04980
    100       7.6120     -0.04980
    101       7.6236     -0.06003
    102       7.6236     -0.06003
    103       7.6518     -0.07067
    104       7.6518     -0.07067

 k-point    23 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4655      2.00000
      2     -27.4655      2.00000
      3     -27.4426      2.00000
      4     -27.4426      2.00000
      5     -27.4183      2.00000
      6     -27.4183      2.00000
      7     -27.4102      2.00000
      8     -27.4102      2.00000
      9     -10.7659      2.00000
     10     -10.7659      2.00000
     11     -10.7288      2.00000
     12     -10.7288      2.00000
     13     -10.6762      2.00000
     14     -10.6762      2.00000
     15     -10.5992      2.00000
     16     -10.5992      2.00000
     17     -10.5004      2.00000
     18     -10.5004      2.00000
     19     -10.4381      2.00000
     20     -10.4381      2.00000
     21     -10.3789      2.00000
     22     -10.3789      2.00000
     23     -10.3295      2.00000
     24     -10.3295      2.00000
     25     -10.2630      2.00000
     26     -10.2630      2.00000
     27     -10.2278      2.00000
     28     -10.2278      2.00000
     29     -10.1996      2.00000
     30     -10.1996      2.00000
     31     -10.1475      2.00000
     32     -10.1474      2.00000
     33      -5.5364      2.00000
     34      -5.5364      2.00000
     35      -5.2670      2.00000
     36      -5.2670      2.00000
     37      -5.0987      2.00000
     38      -5.0987      2.00000
     39      -5.0121      2.00000
     40      -5.0121      2.00000
     41      -4.8881      2.00000
     42      -4.8881      2.00000
     43      -4.8395      2.00000
     44      -4.8395      2.00000
     45       2.3762      2.00000
     46       2.3762      2.00000
     47       2.4960      2.00000
     48       2.4960      2.00000
     49       2.6798      2.00000
     50       2.6798      2.00000
     51       3.0001      2.00000
     52       3.0001      2.00000
     53       3.1591      2.00000
     54       3.1591      2.00000
     55       3.3342      2.00000
     56       3.3342      2.00000
     57       3.5293      2.00000
     58       3.5293      2.00000
     59       3.6610      2.00000
     60       3.6610      2.00000
     61       3.8421      2.00000
     62       3.8421      2.00000
     63       3.9170      2.00000
     64       3.9170      2.00000
     65       4.1682      2.00000
     66       4.1682      2.00000
     67       4.4462      2.00000
     68       4.4462      2.00000
     69       4.5169      2.00000
     70       4.5169      2.00000
     71       4.6903      2.00000
     72       4.6903      2.00000
     73       4.7617      2.00000
     74       4.7617      2.00000
     75       5.0408      2.00000
     76       5.0408      2.00000
     77       5.2937      2.00000
     78       5.2937      2.00000
     79       5.4838      2.00000
     80       5.4838      2.00000
     81       7.2943      1.83149
     82       7.2943      1.83149
     83       7.4158      0.97126
     84       7.4158      0.97125
     85       7.4622      0.59253
     86       7.4622      0.59252
     87       7.5002      0.33054
     88       7.5002      0.33053
     89       7.5129      0.25708
     90       7.5129      0.25708
     91       7.5294      0.17353
     92       7.5294      0.17353
     93       7.5483      0.09506
     94       7.5483      0.09506
     95       7.5710      0.02342
     96       7.5710      0.02342
     97       7.5937     -0.02496
     98       7.5937     -0.02496
     99       7.6176     -0.05523
    100       7.6176     -0.05523
    101       7.6365     -0.06706
    102       7.6365     -0.06706
    103       7.6452     -0.06968
    104       7.6457     -0.06978

 k-point    24 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4545      2.00000
      2     -27.4545      2.00000
      3     -27.4329      2.00000
      4     -27.4329      2.00000
      5     -27.4074      2.00000
      6     -27.4074      2.00000
      7     -27.4029      2.00000
      8     -27.4029      2.00000
      9     -10.9151      2.00000
     10     -10.9151      2.00000
     11     -10.7739      2.00000
     12     -10.7738      2.00000
     13     -10.7300      2.00000
     14     -10.7300      2.00000
     15     -10.6178      2.00000
     16     -10.6178      2.00000
     17     -10.5447      2.00000
     18     -10.5447      2.00000
     19     -10.4939      2.00000
     20     -10.4939      2.00000
     21     -10.4364      2.00000
     22     -10.4364      2.00000
     23     -10.3230      2.00000
     24     -10.3230      2.00000
     25     -10.2672      2.00000
     26     -10.2672      2.00000
     27     -10.2386      2.00000
     28     -10.2386      2.00000
     29     -10.1869      2.00000
     30     -10.1869      2.00000
     31     -10.1351      2.00000
     32     -10.1351      2.00000
     33      -5.5287      2.00000
     34      -5.5287      2.00000
     35      -5.3216      2.00000
     36      -5.3216      2.00000
     37      -5.1650      2.00000
     38      -5.1650      2.00000
     39      -5.0156      2.00000
     40      -5.0156      2.00000
     41      -4.8284      2.00000
     42      -4.8284      2.00000
     43      -4.7290      2.00000
     44      -4.7290      2.00000
     45       2.2821      2.00000
     46       2.2821      2.00000
     47       2.4746      2.00000
     48       2.4746      2.00000
     49       2.7419      2.00000
     50       2.7419      2.00000
     51       2.8613      2.00000
     52       2.8613      2.00000
     53       3.0220      2.00000
     54       3.0220      2.00000
     55       3.2897      2.00000
     56       3.2897      2.00000
     57       3.4624      2.00000
     58       3.4624      2.00000
     59       3.6754      2.00000
     60       3.6754      2.00000
     61       3.9180      2.00000
     62       3.9180      2.00000
     63       3.9788      2.00000
     64       3.9788      2.00000
     65       4.2429      2.00000
     66       4.2429      2.00000
     67       4.3247      2.00000
     68       4.3247      2.00000
     69       4.5161      2.00000
     70       4.5161      2.00000
     71       4.7036      2.00000
     72       4.7036      2.00000
     73       4.7981      2.00000
     74       4.7981      2.00000
     75       4.9877      2.00000
     76       4.9877      2.00000
     77       5.1220      2.00000
     78       5.1220      2.00000
     79       5.4154      2.00000
     80       5.4154      2.00000
     81       7.3571      1.44891
     82       7.3571      1.44891
     83       7.4299      0.85292
     84       7.4299      0.85292
     85       7.4728      0.51395
     86       7.4728      0.51393
     87       7.4933      0.37338
     88       7.4933      0.37338
     89       7.5211      0.21397
     90       7.5211      0.21396
     91       7.5385      0.13374
     92       7.5385      0.13374
     93       7.5501      0.08825
     94       7.5501      0.08825
     95       7.5683      0.03082
     96       7.5683      0.03082
     97       7.6153     -0.05315
     98       7.6153     -0.05315
     99       7.6267     -0.06211
    100       7.6267     -0.06211
    101       7.6449     -0.06961
    102       7.6449     -0.06961
    103       7.6538     -0.07082
    104       7.6538     -0.07082

 k-point    25 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4501      2.00000
      2     -27.4501      2.00000
      3     -27.4289      2.00000
      4     -27.4289      2.00000
      5     -27.4019      2.00000
      6     -27.4019      2.00000
      7     -27.4010      2.00000
      8     -27.4010      2.00000
      9     -11.0002      2.00000
     10     -11.0002      2.00000
     11     -10.8426      2.00000
     12     -10.8426      2.00000
     13     -10.7779      2.00000
     14     -10.7779      2.00000
     15     -10.6494      2.00000
     16     -10.6494      2.00000
     17     -10.5219      2.00000
     18     -10.5219      2.00000
     19     -10.4575      2.00000
     20     -10.4575      2.00000
     21     -10.4073      2.00000
     22     -10.4073      2.00000
     23     -10.3087      2.00000
     24     -10.3087      2.00000
     25     -10.2879      2.00000
     26     -10.2879      2.00000
     27     -10.2446      2.00000
     28     -10.2446      2.00000
     29     -10.1829      2.00000
     30     -10.1829      2.00000
     31     -10.1281      2.00000
     32     -10.1281      2.00000
     33      -5.6057      2.00000
     34      -5.6057      2.00000
     35      -5.3575      2.00000
     36      -5.3575      2.00000
     37      -5.2541      2.00000
     38      -5.2541      2.00000
     39      -4.9083      2.00000
     40      -4.9083      2.00000
     41      -4.7503      2.00000
     42      -4.7503      2.00000
     43      -4.7103      2.00000
     44      -4.7103      2.00000
     45       2.2918      2.00000
     46       2.2918      2.00000
     47       2.4048      2.00000
     48       2.4048      2.00000
     49       2.6360      2.00000
     50       2.6360      2.00000
     51       2.8053      2.00000
     52       2.8053      2.00000
     53       3.0798      2.00000
     54       3.0798      2.00000
     55       3.2492      2.00000
     56       3.2492      2.00000
     57       3.3899      2.00000
     58       3.3899      2.00000
     59       3.7391      2.00000
     60       3.7391      2.00000
     61       3.9950      2.00000
     62       3.9950      2.00000
     63       4.0111      2.00000
     64       4.0111      2.00000
     65       4.2389      2.00000
     66       4.2389      2.00000
     67       4.3151      2.00000
     68       4.3151      2.00000
     69       4.5238      2.00000
     70       4.5238      2.00000
     71       4.6168      2.00000
     72       4.6168      2.00000
     73       4.8464      2.00000
     74       4.8464      2.00000
     75       4.9115      2.00000
     76       4.9115      2.00000
     77       5.2053      2.00000
     78       5.2053      2.00000
     79       5.3272      2.00000
     80       5.3272      2.00000
     81       7.3690      1.35791
     82       7.3690      1.35788
     83       7.4028      1.08141
     84       7.4028      1.08137
     85       7.4973      0.34807
     86       7.4973      0.34806
     87       7.4988      0.33912
     88       7.4988      0.33909
     89       7.5223      0.20810
     90       7.5223      0.20809
     91       7.5365      0.14195
     92       7.5365      0.14194
     93       7.5515      0.08329
     94       7.5515      0.08328
     95       7.5730      0.01840
     96       7.5730      0.01839
     97       7.6277     -0.06269
     98       7.6277     -0.06269
     99       7.6455     -0.06974
    100       7.6455     -0.06974
    101       7.6505     -0.07054
    102       7.6505     -0.07054
    103       7.6693     -0.06990
    104       7.6697     -0.06984

 k-point    26 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4701      2.00000
      2     -27.4701      2.00000
      3     -27.4665      2.00000
      4     -27.4665      2.00000
      5     -27.4307      2.00000
      6     -27.4307      2.00000
      7     -27.4236      2.00000
      8     -27.4236      2.00000
      9     -10.8708      2.00000
     10     -10.8708      2.00000
     11     -10.7864      2.00000
     12     -10.7864      2.00000
     13     -10.6083      2.00000
     14     -10.6083      2.00000
     15     -10.5577      2.00000
     16     -10.5577      2.00000
     17     -10.4271      2.00000
     18     -10.4271      2.00000
     19     -10.2545      2.00000
     20     -10.2545      2.00000
     21     -10.2405      2.00000
     22     -10.2405      2.00000
     23     -10.1913      2.00000
     24     -10.1913      2.00000
     25     -10.1891      2.00000
     26     -10.1891      2.00000
     27     -10.1743      2.00000
     28     -10.1743      2.00000
     29     -10.1362      2.00000
     30     -10.1362      2.00000
     31     -10.1113      2.00000
     32     -10.1113      2.00000
     33      -5.6552      2.00000
     34      -5.6552      2.00000
     35      -5.5249      2.00000
     36      -5.5249      2.00000
     37      -5.1819      2.00000
     38      -5.1819      2.00000
     39      -5.0638      2.00000
     40      -5.0638      2.00000
     41      -4.7920      2.00000
     42      -4.7920      2.00000
     43      -4.6547      2.00000
     44      -4.6547      2.00000
     45       2.3273      2.00000
     46       2.3273      2.00000
     47       2.5002      2.00000
     48       2.5002      2.00000
     49       2.8129      2.00000
     50       2.8129      2.00000
     51       3.2297      2.00000
     52       3.2297      2.00000
     53       3.3336      2.00000
     54       3.3336      2.00000
     55       3.3350      2.00000
     56       3.3350      2.00000
     57       3.4073      2.00000
     58       3.4073      2.00000
     59       3.5706      2.00000
     60       3.5706      2.00000
     61       3.7688      2.00000
     62       3.7688      2.00000
     63       3.8682      2.00000
     64       3.8682      2.00000
     65       4.2009      2.00000
     66       4.2009      2.00000
     67       4.2414      2.00000
     68       4.2414      2.00000
     69       4.6743      2.00000
     70       4.6743      2.00000
     71       4.7870      2.00000
     72       4.7870      2.00000
     73       5.0339      2.00000
     74       5.0339      2.00000
     75       5.2878      2.00000
     76       5.2878      2.00000
     77       5.4000      2.00000
     78       5.4000      2.00000
     79       5.5326      2.00000
     80       5.5326      2.00000
     81       7.1833      2.06877
     82       7.1833      2.06877
     83       7.3600      1.42674
     84       7.3600      1.42674
     85       7.4716      0.52238
     86       7.4716      0.52238
     87       7.4719      0.52056
     88       7.4719      0.52056
     89       7.5003      0.32986
     90       7.5003      0.32986
     91       7.5233      0.20266
     92       7.5233      0.20266
     93       7.5847     -0.00834
     94       7.5847     -0.00834
     95       7.5850     -0.00897
     96       7.5850     -0.00897
     97       7.6035     -0.03979
     98       7.6035     -0.03980
     99       7.6054     -0.04225
    100       7.6054     -0.04226
    101       7.6278     -0.06277
    102       7.6278     -0.06277
    103       7.6744     -0.06892
    104       7.6744     -0.06892

 k-point    27 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4659      2.00000
      2     -27.4659      2.00000
      3     -27.4625      2.00000
      4     -27.4625      2.00000
      5     -27.4267      2.00000
      6     -27.4267      2.00000
      7     -27.4202      2.00000
      8     -27.4202      2.00000
      9     -10.8322      2.00000
     10     -10.8322      2.00000
     11     -10.7576      2.00000
     12     -10.7576      2.00000
     13     -10.6005      2.00000
     14     -10.6005      2.00000
     15     -10.5704      2.00000
     16     -10.5704      2.00000
     17     -10.4168      2.00000
     18     -10.4168      2.00000
     19     -10.2956      2.00000
     20     -10.2956      2.00000
     21     -10.2674      2.00000
     22     -10.2674      2.00000
     23     -10.2536      2.00000
     24     -10.2536      2.00000
     25     -10.2223      2.00000
     26     -10.2223      2.00000
     27     -10.1973      2.00000
     28     -10.1973      2.00000
     29     -10.1873      2.00000
     30     -10.1873      2.00000
     31     -10.1764      2.00000
     32     -10.1764      2.00000
     33      -5.5758      2.00000
     34      -5.5758      2.00000
     35      -5.4336      2.00000
     36      -5.4336      2.00000
     37      -5.1234      2.00000
     38      -5.1234      2.00000
     39      -5.0423      2.00000
     40      -5.0423      2.00000
     41      -4.8678      2.00000
     42      -4.8678      2.00000
     43      -4.7340      2.00000
     44      -4.7340      2.00000
     45       2.3141      2.00000
     46       2.3141      2.00000
     47       2.4986      2.00000
     48       2.4986      2.00000
     49       2.7915      2.00000
     50       2.7915      2.00000
     51       3.0517      2.00000
     52       3.0517      2.00000
     53       3.2774      2.00000
     54       3.2774      2.00000
     55       3.4029      2.00000
     56       3.4029      2.00000
     57       3.4200      2.00000
     58       3.4200      2.00000
     59       3.5713      2.00000
     60       3.5713      2.00000
     61       3.8592      2.00000
     62       3.8592      2.00000
     63       3.8701      2.00000
     64       3.8702      2.00000
     65       4.0082      2.00000
     66       4.0082      2.00000
     67       4.4948      2.00000
     68       4.4948      2.00000
     69       4.7965      2.00000
     70       4.7965      2.00000
     71       4.8648      2.00000
     72       4.8648      2.00000
     73       4.8650      2.00000
     74       4.8650      2.00000
     75       5.0382      2.00000
     76       5.0382      2.00000
     77       5.3334      2.00000
     78       5.3334      2.00000
     79       5.6003      2.00000
     80       5.6003      2.00000
     81       7.2380      2.01251
     82       7.2380      2.01251
     83       7.4000      1.10447
     84       7.4000      1.10446
     85       7.4659      0.56446
     86       7.4659      0.56445
     87       7.4761      0.49036
     88       7.4761      0.49036
     89       7.5004      0.32942
     90       7.5004      0.32942
     91       7.5273      0.18363
     92       7.5273      0.18363
     93       7.5680      0.03161
     94       7.5680      0.03161
     95       7.5875     -0.01383
     96       7.5875     -0.01384
     97       7.6056     -0.04250
     98       7.6056     -0.04250
     99       7.6059     -0.04289
    100       7.6059     -0.04289
    101       7.6278     -0.06274
    102       7.6278     -0.06274
    103       7.6507     -0.07056
    104       7.6507     -0.07056

 k-point    28 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4552      2.00000
      2     -27.4552      2.00000
      3     -27.4526      2.00000
      4     -27.4526      2.00000
      5     -27.4169      2.00000
      6     -27.4169      2.00000
      7     -27.4119      2.00000
      8     -27.4119      2.00000
      9     -10.7403      2.00000
     10     -10.7403      2.00000
     11     -10.7271      2.00000
     12     -10.7271      2.00000
     13     -10.6632      2.00000
     14     -10.6632      2.00000
     15     -10.6421      2.00000
     16     -10.6421      2.00000
     17     -10.4320      2.00000
     18     -10.4320      2.00000
     19     -10.4218      2.00000
     20     -10.4218      2.00000
     21     -10.3761      2.00000
     22     -10.3761      2.00000
     23     -10.3707      2.00000
     24     -10.3707      2.00000
     25     -10.2839      2.00000
     26     -10.2839      2.00000
     27     -10.2432      2.00000
     28     -10.2432      2.00000
     29     -10.1972      2.00000
     30     -10.1972      2.00000
     31     -10.1661      2.00000
     32     -10.1661      2.00000
     33      -5.4562      2.00000
     34      -5.4562      2.00000
     35      -5.2961      2.00000
     36      -5.2961      2.00000
     37      -5.0801      2.00000
     38      -5.0801      2.00000
     39      -5.0056      2.00000
     40      -5.0056      2.00000
     41      -4.9158      2.00000
     42      -4.9158      2.00000
     43      -4.8725      2.00000
     44      -4.8725      2.00000
     45       2.2915      2.00000
     46       2.2915      2.00000
     47       2.4400      2.00000
     48       2.4400      2.00000
     49       2.6583      2.00000
     50       2.6583      2.00000
     51       2.9950      2.00000
     52       2.9950      2.00000
     53       3.1555      2.00000
     54       3.1555      2.00000
     55       3.3686      2.00000
     56       3.3686      2.00000
     57       3.4708      2.00000
     58       3.4708      2.00000
     59       3.6340      2.00000
     60       3.6340      2.00000
     61       3.8239      2.00000
     62       3.8239      2.00000
     63       3.8801      2.00000
     64       3.8801      2.00000
     65       4.1754      2.00000
     66       4.1754      2.00000
     67       4.5079      2.00000
     68       4.5079      2.00000
     69       4.5881      2.00000
     70       4.5881      2.00000
     71       4.8366      2.00000
     72       4.8366      2.00000
     73       4.9005      2.00000
     74       4.9005      2.00000
     75       4.9654      2.00000
     76       4.9654      2.00000
     77       5.1649      2.00000
     78       5.1649      2.00000
     79       5.6209      2.00000
     80       5.6209      2.00000
     81       7.3013      1.79821
     82       7.3013      1.79821
     83       7.4492      0.69426
     84       7.4492      0.69425
     85       7.4515      0.67563
     86       7.4515      0.67563
     87       7.4792      0.46813
     88       7.4792      0.46813
     89       7.5314      0.16452
     90       7.5314      0.16452
     91       7.5322      0.16093
     92       7.5322      0.16092
     93       7.5549      0.07160
     94       7.5549      0.07160
     95       7.5898     -0.01816
     96       7.5898     -0.01816
     97       7.5966     -0.02968
     98       7.5966     -0.02968
     99       7.6002     -0.03522
    100       7.6002     -0.03522
    101       7.6321     -0.06511
    102       7.6321     -0.06512
    103       7.6351     -0.06648
    104       7.6351     -0.06648

 k-point    29 :       0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4444      2.00000
      2     -27.4444      2.00000
      3     -27.4430      2.00000
      4     -27.4430      2.00000
      5     -27.4068      2.00000
      6     -27.4068      2.00000
      7     -27.4040      2.00000
      8     -27.4040      2.00000
      9     -10.8636      2.00000
     10     -10.8636      2.00000
     11     -10.8420      2.00000
     12     -10.8420      2.00000
     13     -10.6980      2.00000
     14     -10.6980      2.00000
     15     -10.6816      2.00000
     16     -10.6816      2.00000
     17     -10.5097      2.00000
     18     -10.5097      2.00000
     19     -10.4740      2.00000
     20     -10.4740      2.00000
     21     -10.3663      2.00000
     22     -10.3663      2.00000
     23     -10.3558      2.00000
     24     -10.3558      2.00000
     25     -10.2753      2.00000
     26     -10.2753      2.00000
     27     -10.2598      2.00000
     28     -10.2598      2.00000
     29     -10.1784      2.00000
     30     -10.1784      2.00000
     31     -10.1621      2.00000
     32     -10.1621      2.00000
     33      -5.4459      2.00000
     34      -5.4459      2.00000
     35      -5.3888      2.00000
     36      -5.3888      2.00000
     37      -5.1195      2.00000
     38      -5.1195      2.00000
     39      -5.0981      2.00000
     40      -5.0981      2.00000
     41      -4.7745      2.00000
     42      -4.7745      2.00000
     43      -4.7455      2.00000
     44      -4.7455      2.00000
     45       2.3414      2.00000
     46       2.3414      2.00000
     47       2.3458      2.00000
     48       2.3458      2.00000
     49       2.5759      2.00000
     50       2.5759      2.00000
     51       2.9395      2.00000
     52       2.9395      2.00000
     53       3.1255      2.00000
     54       3.1255      2.00000
     55       3.2489      2.00000
     56       3.2489      2.00000
     57       3.3452      2.00000
     58       3.3452      2.00000
     59       3.6253      2.00000
     60       3.6253      2.00000
     61       3.9045      2.00000
     62       3.9045      2.00000
     63       3.9137      2.00000
     64       3.9137      2.00000
     65       4.3017      2.00000
     66       4.3017      2.00000
     67       4.4270      2.00000
     68       4.4270      2.00000
     69       4.4489      2.00000
     70       4.4489      2.00000
     71       4.6509      2.00000
     72       4.6509      2.00000
     73       4.9338      2.00000
     74       4.9338      2.00000
     75       4.9451      2.00000
     76       4.9451      2.00000
     77       5.2307      2.00000
     78       5.2307      2.00000
     79       5.5900      2.00000
     80       5.5900      2.00000
     81       7.3241      1.67284
     82       7.3241      1.67283
     83       7.4308      0.84504
     84       7.4308      0.84504
     85       7.4867      0.41652
     86       7.4867      0.41652
     87       7.4897      0.39676
     88       7.4897      0.39675
     89       7.5344      0.15113
     90       7.5344      0.15113
     91       7.5405      0.12524
     92       7.5405      0.12524
     93       7.5637      0.04397
     94       7.5637      0.04396
     95       7.5697      0.02689
     96       7.5697      0.02689
     97       7.6121     -0.04995
     98       7.6121     -0.04996
     99       7.6156     -0.05345
    100       7.6157     -0.05354
    101       7.6469     -0.07001
    102       7.6477     -0.07015
    103       7.6557     -0.07090
    104       7.6590     -0.07089

 k-point    30 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4395      2.00000
      2     -27.4394      2.00000
      3     -27.4394      2.00000
      4     -27.4394      2.00000
      5     -27.4015      2.00000
      6     -27.4015      2.00000
      7     -27.4015      2.00000
      8     -27.4015      2.00000
      9     -10.9274      2.00000
     10     -10.9274      2.00000
     11     -10.9274      2.00000
     12     -10.9274      2.00000
     13     -10.7338      2.00000
     14     -10.7338      2.00000
     15     -10.7338      2.00000
     16     -10.7338      2.00000
     17     -10.4640      2.00000
     18     -10.4640      2.00000
     19     -10.4640      2.00000
     20     -10.4640      2.00000
     21     -10.3437      2.00000
     22     -10.3437      2.00000
     23     -10.3437      2.00000
     24     -10.3437      2.00000
     25     -10.2705      2.00000
     26     -10.2705      2.00000
     27     -10.2705      2.00000
     28     -10.2705      2.00000
     29     -10.1666      2.00000
     30     -10.1666      2.00000
     31     -10.1666      2.00000
     32     -10.1666      2.00000
     33      -5.4716      2.00000
     34      -5.4716      2.00000
     35      -5.4716      2.00000
     36      -5.4716      2.00000
     37      -5.1324      2.00000
     38      -5.1324      2.00000
     39      -5.1324      2.00000
     40      -5.1324      2.00000
     41      -4.6833      2.00000
     42      -4.6833      2.00000
     43      -4.6833      2.00000
     44      -4.6833      2.00000
     45       2.3207      2.00000
     46       2.3207      2.00000
     47       2.3207      2.00000
     48       2.3207      2.00000
     49       2.8413      2.00000
     50       2.8413      2.00000
     51       2.8413      2.00000
     52       2.8414      2.00000
     53       2.9652      2.00000
     54       2.9652      2.00000
     55       2.9652      2.00000
     56       2.9652      2.00000
     57       3.5455      2.00000
     58       3.5455      2.00000
     59       3.5455      2.00000
     60       3.5455      2.00000
     61       3.9711      2.00000
     62       3.9711      2.00000
     63       3.9711      2.00000
     64       3.9711      2.00000
     65       4.2081      2.00000
     66       4.2081      2.00000
     67       4.2081      2.00000
     68       4.2081      2.00000
     69       4.6252      2.00000
     70       4.6252      2.00000
     71       4.6252      2.00000
     72       4.6252      2.00000
     73       4.8890      2.00000
     74       4.8890      2.00000
     75       4.8890      2.00000
     76       4.8890      2.00000
     77       5.4547      2.00000
     78       5.4547      2.00000
     79       5.4547      2.00000
     80       5.4547      2.00000
     81       7.3763      1.30018
     82       7.3763      1.30017
     83       7.3763      1.30014
     84       7.3763      1.30013
     85       7.4990      0.33799
     86       7.4990      0.33797
     87       7.4990      0.33797
     88       7.4990      0.33796
     89       7.5349      0.14887
     90       7.5349      0.14886
     91       7.5349      0.14885
     92       7.5349      0.14884
     93       7.5660      0.03714
     94       7.5660      0.03713
     95       7.5660      0.03713
     96       7.5660      0.03713
     97       7.6332     -0.06564
     98       7.6332     -0.06564
     99       7.6332     -0.06564
    100       7.6332     -0.06564
    101       7.6670     -0.07025
    102       7.6671     -0.07022
    103       7.6672     -0.07022
    104       7.6674     -0.07019


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


 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
 23.271 -17.217   0.023   0.003   0.000  -0.014  -0.002  -0.000
-17.217   8.631  -0.011  -0.001   0.000   0.009   0.001   0.000
  0.023  -0.011  12.069   0.000   0.000  -5.956  -0.001   0.000
  0.003  -0.001   0.000  12.073  -0.000  -0.001  -5.964   0.000
  0.000   0.000   0.000  -0.000  12.079   0.000   0.000  -5.965
 -0.014   0.009  -5.956  -0.001   0.000  14.237   0.001  -0.000
 -0.002   0.001  -0.001  -5.964   0.000   0.001  14.247   0.000
 -0.000   0.000   0.000   0.000  -5.965  -0.000   0.000  14.246
  0.000  -0.000   0.000   0.000   0.008   0.000   0.000  -0.004
  0.000   0.000   0.000   0.008   0.000  -0.000  -0.004   0.000
  0.001   0.000  -0.004   0.003   0.000   0.002  -0.001  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.004  -0.001  -0.007  -0.000   0.000   0.003   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.015  -0.000  -0.000   0.008
 -0.000  -0.000  -0.001  -0.016  -0.000   0.001   0.009  -0.000
 -0.002  -0.001   0.007  -0.006   0.000  -0.004   0.003   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.007   0.002   0.013   0.000  -0.000  -0.006  -0.000  -0.000
 -0.002   0.001  -0.002   0.003  -0.000   0.001  -0.001   0.000
 -0.000   0.000   0.000   0.000   0.006  -0.000   0.000  -0.002
 -0.000   0.000   0.002   0.000   0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004  -0.000   0.001  -0.004   0.000
  0.000  -0.000   0.000   0.000   0.002  -0.000  -0.000  -0.001
  0.002  -0.001   0.000  -0.002   0.000  -0.000   0.002  -0.000
 -0.000   0.000  -0.000   0.000  -0.002   0.000  -0.000   0.001
 -0.002   0.001  -0.001   0.003  -0.000   0.001  -0.001   0.000
 -0.000   0.000   0.000   0.000   0.006  -0.000   0.000  -0.002
 -0.000   0.000   0.002   0.000   0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004  -0.000   0.001  -0.004   0.000
 -0.000  -0.000   0.000   0.000   0.002  -0.000  -0.000  -0.001
  0.002  -0.001   0.000  -0.002   0.000  -0.000   0.002  -0.000
 -0.000   0.000  -0.000   0.000  -0.002   0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.962  -0.108   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.002  -0.001   0.000   0.001   0.000   0.000   0.001
 -0.108   0.633  -0.000  -0.002  -0.000   0.001   0.001   0.000   0.000   0.034   0.002  -0.000   0.026   0.000   0.006   0.001
  0.001  -0.000   2.027   0.002   0.000  -0.019  -0.002   0.000  -0.000  -0.011   0.008  -0.000  -0.020  -0.000  -0.001   0.001
  0.000  -0.002   0.002   2.029   0.000  -0.002  -0.020   0.000   0.000   0.006  -0.008  -0.000   0.014   0.000  -0.001  -0.001
  0.000  -0.000   0.000   0.000   2.026   0.000   0.000  -0.018  -0.031   0.000   0.000   0.024  -0.000  -0.005   0.000  -0.000
 -0.000   0.001  -0.019  -0.002   0.000   0.008   0.001  -0.000   0.000   0.005  -0.003  -0.000   0.008  -0.000   0.001  -0.001
  0.000   0.001  -0.002  -0.020   0.000   0.001   0.008   0.000   0.000  -0.004   0.002  -0.000  -0.005   0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.018  -0.000   0.000   0.008   0.011   0.000  -0.000  -0.009   0.000   0.002   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.031   0.000   0.000   0.011   0.422   0.000   0.000   0.173  -0.000   0.065   0.000  -0.000
 -0.002   0.034  -0.011   0.006   0.000   0.005  -0.004   0.000   0.000   0.388  -0.083   0.000   0.081   0.000   0.059  -0.015
 -0.001   0.002   0.008  -0.008   0.000  -0.003   0.002  -0.000   0.000  -0.083   0.434   0.000  -0.000  -0.000  -0.015   0.065
  0.000  -0.000   0.000  -0.000   0.024   0.000  -0.000  -0.009   0.173   0.000   0.000   0.425  -0.000   0.031   0.000   0.000
  0.001   0.026  -0.020   0.014  -0.000   0.008  -0.005   0.000  -0.000   0.081  -0.000  -0.000   0.378  -0.000   0.016   0.001
  0.000   0.000  -0.000   0.000  -0.005  -0.000   0.000   0.002   0.065  -0.000  -0.000   0.031  -0.000   0.011   0.000  -0.000
  0.000   0.006  -0.001  -0.001   0.000   0.001  -0.001   0.000  -0.000   0.059  -0.015   0.000   0.016   0.000   0.010  -0.003
  0.001   0.001   0.001  -0.001  -0.000  -0.001   0.000  -0.000  -0.000  -0.015   0.065   0.000   0.001  -0.000  -0.003   0.010
  0.000  -0.000   0.000  -0.000   0.003  -0.000  -0.000  -0.002   0.031   0.000   0.000   0.067  -0.000   0.006   0.000   0.000
  0.001   0.004  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.016   0.001  -0.000   0.056   0.000   0.003   0.000
  0.021  -0.210   0.002   0.091   0.000  -0.014  -0.052   0.000   0.000  -0.008   0.342  -0.000   0.242   0.000   0.000   0.054
  0.000   0.000  -0.000  -0.000   0.161  -0.000   0.000  -0.087  -0.117  -0.000   0.000   0.091   0.000  -0.016   0.000   0.000
  0.003   0.103   0.006  -0.055   0.000  -0.000   0.032   0.000   0.000   0.170   0.237   0.000   0.273   0.000   0.027   0.036
  0.009  -0.088  -0.082   0.008   0.000   0.042   0.001  -0.000  -0.000   0.165  -0.389   0.000  -0.157   0.000   0.023  -0.061
  0.000  -0.000   0.000   0.000   0.040   0.000  -0.000  -0.013   0.232   0.000  -0.000   0.245   0.000   0.040   0.000   0.000
 -0.013   0.181   0.068   0.001  -0.000  -0.044  -0.011   0.000  -0.000   0.121  -0.016  -0.000   0.160   0.000   0.019  -0.001
 -0.000   0.000  -0.000   0.000  -0.042   0.000   0.000   0.012   0.222  -0.000  -0.000   0.216  -0.000   0.034  -0.000  -0.000
 -0.023   0.233  -0.009  -0.111   0.000   0.018   0.059  -0.000  -0.000   0.042  -0.374  -0.000  -0.315  -0.000   0.003  -0.060
  0.000  -0.000   0.000   0.000  -0.196   0.000   0.000   0.099   0.174   0.000   0.000  -0.127   0.000   0.022  -0.000   0.000
 -0.002  -0.112  -0.003   0.069   0.000  -0.001  -0.038   0.000  -0.000  -0.211  -0.289   0.000  -0.292  -0.000  -0.032  -0.043
 -0.009   0.081   0.100  -0.012  -0.000  -0.048   0.001  -0.000  -0.000  -0.202   0.429   0.000   0.179   0.000  -0.028   0.068
 -0.000   0.000   0.000   0.000  -0.044   0.000   0.000   0.014  -0.260  -0.000   0.000  -0.290   0.000  -0.044  -0.000   0.000
  0.014  -0.205  -0.087  -0.007   0.000   0.051   0.014  -0.000   0.000  -0.147   0.012  -0.000  -0.175  -0.000  -0.022   0.001
  0.000  -0.000  -0.000   0.000   0.046  -0.000   0.000  -0.013  -0.265   0.000   0.000  -0.244   0.000  -0.040   0.000   0.000


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


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0660: real time      0.0660
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.6572: real time      0.6585
    STRESS:  cpu time      1.0756: real time      1.0770
    FORCOR:  cpu time      0.0070: real time      0.0070
    FORHAR:  cpu time      0.0020: real time      0.0020
    MIXING:  cpu time      0.0004: real time      0.0004
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   625.76517   625.76517   625.76517
  Ewald   -3477.17577 -3711.83928 -3621.35011    -0.00000    -0.00002    -0.00000
  Hartree   545.69431   444.50452   487.46152    -0.00000     0.00000    -0.00000
  E(xc)    -690.16444  -690.93903  -690.81367     0.00000     0.00000     0.00000
  Local    -659.24970  -324.70888  -457.46967    -0.00000     0.00001    -0.00000
  n-local  1396.19354  1397.89234  1397.43806    -0.48743    -0.00046    -0.00017
  augment  -370.95637  -368.97046  -368.18849    -0.00000    -0.00000    -0.00000
  Kinetic  2629.91821  2628.31266  2627.12475     1.14573     0.00150     0.00069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02493     0.01704    -0.03245    -0.00000     0.00000     0.00000
  in kB       0.08727     0.05964    -0.11358    -0.00000     0.00000     0.00000
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      457.75
      direct lattice vectors                 reciprocal lattice vectors
     4.010218896  0.000000000  0.000000000     0.249362946  0.000000000  0.000000000
    -0.000000000  7.428501282  0.000000000    -0.000000000  0.134616656  0.000000000
     0.000000000  0.000000000 15.365875806     0.000000000  0.000000000  0.065079271

  length of vectors
     4.010218896  7.428501282 15.365875806     0.249362946  0.134616656  0.065079271


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.301E-13 -.331E+02 -.769E+01   0.302E-13 0.320E+02 0.760E+01   -.104E-16 0.116E+01 0.917E-01   -.119E-13 -.117E-02 -.314E-02
   0.848E-13 0.331E+02 0.769E+01   0.270E-16 -.320E+02 -.760E+01   0.522E-17 -.116E+01 -.917E-01   -.101E-13 0.117E-02 0.314E-02
   -.978E-14 -.331E+02 0.769E+01   0.432E-13 0.320E+02 -.760E+01   -.451E-17 0.116E+01 -.917E-01   -.535E-14 -.117E-02 0.314E-02
   0.693E-13 0.331E+02 -.769E+01   -.135E-13 -.320E+02 0.760E+01   0.409E-17 -.116E+01 0.917E-01   0.418E-14 0.117E-02 -.314E-02
   -.570E-14 -.118E+01 -.169E+01   -.217E-13 0.752E+00 0.150E+01   -.322E-18 0.402E+00 0.150E+00   0.162E-13 0.486E-03 0.424E-02
   0.171E-13 0.118E+01 0.169E+01   -.150E-13 -.752E+00 -.150E+01   -.287E-18 -.402E+00 -.150E+00   -.279E-13 -.486E-03 -.424E-02
   0.210E-13 -.118E+01 0.169E+01   0.418E-14 0.752E+00 -.150E+01   0.145E-17 0.402E+00 -.150E+00   -.356E-13 0.486E-03 -.424E-02
   0.949E-13 0.118E+01 -.169E+01   -.335E-13 -.752E+00 0.150E+01   -.133E-17 -.402E+00 0.150E+00   0.718E-14 -.486E-03 0.424E-02
   -.693E-14 0.414E+01 -.131E+02   0.178E-14 -.367E+01 0.134E+02   0.191E-17 -.448E+00 -.292E+00   -.149E-13 0.829E-04 -.848E-03
   -.230E-13 -.414E+01 0.131E+02   0.135E-13 0.367E+01 -.134E+02   -.987E-18 0.448E+00 0.292E+00   0.191E-13 -.829E-04 0.848E-03
   -.171E-13 0.414E+01 0.131E+02   0.222E-13 -.367E+01 -.134E+02   0.272E-18 -.448E+00 0.292E+00   0.126E-13 0.829E-04 0.848E-03
   -.335E-13 -.414E+01 -.131E+02   -.440E-14 0.367E+01 0.134E+02   0.288E-18 0.448E+00 -.292E+00   -.227E-13 -.829E-04 -.848E-03
   -.682E-14 0.163E+02 0.291E+00   0.510E-14 -.168E+02 0.189E+00   0.104E-17 0.466E+00 -.496E+00   -.762E-14 0.270E-03 0.165E-02
   -.230E-13 -.163E+02 -.291E+00   -.118E-13 0.168E+02 -.189E+00   0.259E-17 -.466E+00 0.496E+00   0.477E-14 -.270E-03 -.165E-02
   -.168E-13 0.163E+02 -.291E+00   0.137E-13 -.168E+02 -.189E+00   -.292E-18 0.466E+00 0.496E+00   -.178E-14 0.270E-03 -.165E-02
   -.865E-14 -.163E+02 0.291E+00   0.515E-14 0.168E+02 0.189E+00   0.156E-17 -.466E+00 -.496E+00   0.234E-14 -.270E-03 0.165E-02
   0.806E-14 -.209E+02 -.746E+01   -.397E-15 0.199E+02 0.677E+01   0.501E-17 0.922E+00 0.667E+00   0.236E-14 -.321E-03 -.306E-02
   0.506E-14 0.209E+02 0.746E+01   -.198E-13 -.199E+02 -.677E+01   -.317E-17 -.922E+00 -.667E+00   -.259E-14 0.321E-03 0.306E-02
   -.171E-13 -.209E+02 0.746E+01   -.803E-14 0.199E+02 -.677E+01   -.295E-19 0.922E+00 -.667E+00   -.112E-13 -.321E-03 0.306E-02
   -.624E-14 0.209E+02 -.746E+01   -.955E-14 -.199E+02 0.677E+01   -.118E-17 -.922E+00 0.667E+00   0.116E-13 0.321E-03 -.306E-02
 -----------------------------------------------------------------------------------------------
   0.156E-12 0.265E-02 -.186E-02   0.124E-14 -.142E-12 -.435E-13   0.887E-18 0.333E-15 0.000E+00   -.713E-13 0.171E-07 0.153E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.00255      1.91464      0.65671        -0.000000      0.012772      0.000133
      3.00766      5.51386     14.70917         0.000000     -0.012772     -0.000133
      1.00255      5.62889      7.02623        -0.000000      0.012772     -0.000133
      3.00766      1.79961      8.33965         0.000000     -0.012772      0.000133
      1.00255      1.00667     12.17899         0.000000     -0.022357     -0.035226
      3.00766      6.42183      3.18688        -0.000000      0.022357      0.035226
      1.00255      4.72092     10.86982         0.000000     -0.022357      0.035226
      3.00766      2.70758      4.49605        -0.000000      0.022357     -0.035226
      1.00255      1.09438      3.38848        -0.000000      0.021940      0.006724
      3.00766      6.33412     11.97740         0.000000     -0.021940     -0.006724
      1.00255      4.80863      4.29446        -0.000000      0.021940     -0.006724
      3.00766      2.61987     11.07142         0.000000     -0.021940      0.006724
      1.00255      2.74684      6.62148        -0.000000      0.003644     -0.013881
      3.00766      4.68166      8.74439         0.000000     -0.003644      0.013881
      1.00255      6.46109      1.06146        -0.000000      0.003644      0.013881
      3.00766      0.96741     14.30442         0.000000     -0.003644     -0.013881
      3.00766      3.63828      1.65056         0.000000     -0.015686     -0.017435
      1.00255      3.79022     13.71532        -0.000000      0.015686      0.017435
      3.00766      7.35253      6.03238         0.000000     -0.015686      0.017435
      1.00255      0.07597      9.33349        -0.000000      0.015686     -0.017435
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.002649     -0.001861


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -136.81871961 eV

  energy  without entropy=     -136.67367987  energy(sigma->0) =     -136.77037303
 
 d Force = 0.1318132E-02[ 0.112E-02, 0.151E-02]  d Energy = 0.1249081E-02 0.691E-04
 d Force = 0.8585446E-01[ 0.755E-01, 0.962E-01]  d Ewald  =-0.1076675E+01 0.116E+01


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


    POTLOK:  cpu time      0.0109: real time      0.0109


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


 stress matrix after NEB project (eV)
      0.02493      0.00000      0.00000
     -0.00000      0.01704      0.00000
      0.00000      0.00000     -0.03245
  FORCES: max atom, RMS     0.041721    0.025244
  FORCE total and by dimension    0.112895    0.035226
  Stress total and by dimension    0.044330    0.032452
 Conjugate gradient step on ions:
 trial-energy change:   -0.001249  1 .order   -0.001331   -0.001542   -0.001119
  (g-gl).g = 0.908E-03      g.g   = 0.111E-02  gl.gl    = 0.335E-02
 g(Force)  = 0.107E-02   g(Stress)= 0.414E-04 ortho     = 0.175E-03
 gamma     =   0.27131
 trial     =   1.32959
 opt step  =   4.84347  (harmonic =   4.84347) maximal distance =0.01393898
 next E    =  -136.820280   (d E  =  -0.00281)


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


    WAVPRE:  cpu time      0.0025: real time      0.0126
    FEWALD:  cpu time      0.0003: real time      0.0003
    GENKIN:  cpu time      0.0089: real time      0.0089
    ORTHCH:  cpu time      0.2110: real time      0.2111
     LOOP+:  cpu time     25.9182: real time     26.0472


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


    POTLOK:  cpu time      0.0072: real time      0.0076
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      2.1829: real time      2.1862
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0666: real time      0.0666
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.2631: real time      2.2668

 eigenvalue-minimisations  :  6456
 total energy-change (2. order) : 0.2228050E-01  (-0.2646441E+00)
 number of electron     168.0000018 magnetization 
 augmentation part      -19.4172274 magnetization 

 Broyden mixing:
  rms(total) = 0.59099E-01    rms(broyden)= 0.59068E-01
  rms(prec ) = 0.63252E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.22690980
  Ewald energy   TEWEN  =    -10807.39388974
  -Hartree energ DENC   =     -1477.08258730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.12987626
  PAW double counting   =     13351.70010815   -13127.61631456
  entropy T*S    EENTRO =        -0.15871672
  eigenvalues    EBANDS =      -724.90999399
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.79644494 eV

  energy without entropy =     -136.63772822  energy(sigma->0) =     -136.74353936


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




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0169
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.0165: real time      3.0168
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0665: real time      0.0665
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0965: real time      3.1065

 eigenvalue-minimisations  : 10224
 total energy-change (2. order) :-0.7060903E-01  (-0.4854126E-01)
 number of electron     168.0000015 magnetization 
 augmentation part      -19.3745918 magnetization 

 Broyden mixing:
  rms(total) = 0.49112E+00    rms(broyden)= 0.49107E+00
  rms(prec ) = 0.64810E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0475
  0.0475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.22690980
  Ewald energy   TEWEN  =    -10807.39388974
  -Hartree energ DENC   =     -1478.54928257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.16424837
  PAW double counting   =     13343.82363758   -13119.81154817
  entropy T*S    EENTRO =        -0.17502613
  eigenvalues    EBANDS =      -723.46026627
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.86705396 eV

  energy without entropy =     -136.69202783  energy(sigma->0) =     -136.80871192


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




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0151: real time      0.0154
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      3.4818: real time      3.4822
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0668: real time      0.0668
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5706: real time      3.5712

 eigenvalue-minimisations  : 11976
 total energy-change (2. order) : 0.4253954E-01  (-0.3713630E-01)
 number of electron     168.0000019 magnetization 
 augmentation part      -19.4648489 magnetization 

 Broyden mixing:
  rms(total) = 0.12746E+00    rms(broyden)= 0.12726E+00
  rms(prec ) = 0.16935E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3825
  0.7324  0.0325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.22690980
  Ewald energy   TEWEN  =    -10807.39388974
  -Hartree energ DENC   =     -1478.59003703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.16601483
  PAW double counting   =     13343.93243075   -13119.92553730
  entropy T*S    EENTRO =        -0.12873806
  eigenvalues    EBANDS =      -723.41983084
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82451442 eV

  energy without entropy =     -136.69577636  energy(sigma->0) =     -136.78160174


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0153: real time      0.0163
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.1281: real time      3.1284
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0666: real time      0.0666
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2165: real time      3.2178

 eigenvalue-minimisations  : 10544
 total energy-change (2. order) : 0.3944708E-02  (-0.3917495E-02)
 number of electron     168.0000018 magnetization 
 augmentation part      -19.4547102 magnetization 

 Broyden mixing:
  rms(total) = 0.26957E-01    rms(broyden)= 0.26935E-01
  rms(prec ) = 0.30191E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4564
  0.0324  0.6684  0.6684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.22690980
  Ewald energy   TEWEN  =    -10807.39388974
  -Hartree energ DENC   =     -1478.63919092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.17436683
  PAW double counting   =     13341.76691879   -13117.74895159
  entropy T*S    EENTRO =        -0.14632369
  eigenvalues    EBANDS =      -723.36857236
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82056971 eV

  energy without entropy =     -136.67424602  energy(sigma->0) =     -136.77179515


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0075: real time      0.0160
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.2280: real time      3.2283
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0661: real time      0.0661
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3080: real time      3.3169

 eigenvalue-minimisations  : 11016
 total energy-change (2. order) : 0.7157721E-03  (-0.4375012E-03)
 number of electron     168.0000018 magnetization 
 augmentation part      -19.4407813 magnetization 

 Broyden mixing:
  rms(total) = 0.16652E-01    rms(broyden)= 0.16645E-01
  rms(prec ) = 0.17205E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5441
  0.8693  0.8693  0.0324  0.4056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.22690980
  Ewald energy   TEWEN  =    -10807.39388974
  -Hartree energ DENC   =     -1478.50364978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.17399932
  PAW double counting   =     13341.11116689   -13117.05666604
  entropy T*S    EENTRO =        -0.14797163
  eigenvalues    EBANDS =      -723.53791592
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81985394 eV

  energy without entropy =     -136.67188231  energy(sigma->0) =     -136.77053006


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0075: real time      0.0160
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.4800: real time      3.4805
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0658: real time      0.0659
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5596: real time      3.5686

 eigenvalue-minimisations  : 11880
 total energy-change (2. order) : 0.1363944E-03  (-0.7063107E-04)
 number of electron     168.0000018 magnetization 
 augmentation part      -19.4479254 magnetization 

 Broyden mixing:
  rms(total) = 0.13490E-01    rms(broyden)= 0.13487E-01
  rms(prec ) = 0.14599E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7027
  1.1719  1.1719  0.0324  0.5933  0.5440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.22690980
  Ewald energy   TEWEN  =    -10807.39388974
  -Hartree energ DENC   =     -1478.58651392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.17525797
  PAW double counting   =     13341.83917440   -13117.78169641
  entropy T*S    EENTRO =        -0.14714516
  eigenvalues    EBANDS =      -723.45997765
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81971755 eV

  energy without entropy =     -136.67257238  energy(sigma->0) =     -136.77066916


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




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


    POTLOK:  cpu time      0.0075: real time      0.0170
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.0439: real time      3.0442
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0671: real time      0.0671
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1247: real time      3.1345

 eigenvalue-minimisations  : 10312
 total energy-change (2. order) : 0.6893926E-04  (-0.2776980E-04)
 number of electron     168.0000018 magnetization 
 augmentation part      -19.4381796 magnetization 

 Broyden mixing:
  rms(total) = 0.90091E-02    rms(broyden)= 0.90075E-02
  rms(prec ) = 0.95582E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8759
  1.6055  1.6055  0.0324  0.8186  0.7825  0.4109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.22690980
  Ewald energy   TEWEN  =    -10807.39388974
  -Hartree energ DENC   =     -1478.53248238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.17573271
  PAW double counting   =     13342.74664899   -13118.66530646
  entropy T*S    EENTRO =        -0.14816723
  eigenvalues    EBANDS =      -723.53725748
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81964861 eV

  energy without entropy =     -136.67148138  energy(sigma->0) =     -136.77025953


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0080: real time      0.0161
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.8098: real time      2.8103
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0662: real time      0.0663
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8904: real time      2.8990

 eigenvalue-minimisations  :  9336
 total energy-change (2. order) : 0.5273826E-04  (-0.2455774E-04)
 number of electron     168.0000018 magnetization 
 augmentation part      -19.4496259 magnetization 

 Broyden mixing:
  rms(total) = 0.72751E-02    rms(broyden)= 0.72730E-02
  rms(prec ) = 0.93499E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8539
  1.6682  1.6682  0.0324  0.8336  0.8336  0.5201  0.4209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.22690980
  Ewald energy   TEWEN  =    -10807.39388974
  -Hartree energ DENC   =     -1478.70386022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.17943017
  PAW double counting   =     13344.06844650   -13119.98979109
  entropy T*S    EENTRO =        -0.14597915
  eigenvalues    EBANDS =      -723.36902530
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81959587 eV

  energy without entropy =     -136.67361672  energy(sigma->0) =     -136.77093615


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0075: real time      0.0157
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.3640: real time      2.3642
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0659: real time      0.0660
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.4438: real time      2.4522

 eigenvalue-minimisations  :  7304
 total energy-change (2. order) : 0.2525971E-04  ( 0.2783344E-05)
 number of electron     168.0000018 magnetization 
 augmentation part      -19.4431201 magnetization 

 Broyden mixing:
  rms(total) = 0.40785E-02    rms(broyden)= 0.40783E-02
  rms(prec ) = 0.51070E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8264
  1.6741  1.6741  0.0324  0.8438  0.8438  0.5806  0.5806  0.3815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.22690980
  Ewald energy   TEWEN  =    -10807.39388974
  -Hartree energ DENC   =     -1478.64465413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.17897692
  PAW double counting   =     13344.39275799   -13120.30726749
  entropy T*S    EENTRO =        -0.14728329
  eigenvalues    EBANDS =      -723.43328384
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81957061 eV

  energy without entropy =     -136.67228732  energy(sigma->0) =     -136.77047618


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0076: real time      0.0160
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.8933: real time      1.8935
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0658: real time      0.0658
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9735: real time      1.9821

 eigenvalue-minimisations  :  5160
 total energy-change (2. order) : 0.1273223E-04  ( 0.1034448E-04)
 number of electron     168.0000018 magnetization 
 augmentation part      -19.4433314 magnetization 

 Broyden mixing:
  rms(total) = 0.30843E-02    rms(broyden)= 0.30842E-02
  rms(prec ) = 0.38754E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8944
  0.0324  1.7012  1.3557  1.3557  1.0535  0.8162  0.8162  0.5177  0.4015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.22690980
  Ewald energy   TEWEN  =    -10807.39388974
  -Hartree energ DENC   =     -1478.65389212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.17945581
  PAW double counting   =     13344.57514624   -13120.49194257
  entropy T*S    EENTRO =        -0.14718218
  eigenvalues    EBANDS =      -723.42232628
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81955788 eV

  energy without entropy =     -136.67237569  energy(sigma->0) =     -136.77049715


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0072: real time      0.0161
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.8991: real time      1.9264
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0674: real time      0.0677
    MIXING:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.9802: real time      2.0167

 eigenvalue-minimisations  :  4880
 total energy-change (2. order) : 0.1126669E-04  ( 0.8154774E-05)
 number of electron     168.0000018 magnetization 
 augmentation part      -19.4441029 magnetization 

 Broyden mixing:
  rms(total) = 0.17416E-02    rms(broyden)= 0.17414E-02
  rms(prec ) = 0.21119E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8825
  2.0384  1.4732  1.4732  0.0324  0.8330  0.8330  0.8475  0.3918  0.4513  0.4513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.22690980
  Ewald energy   TEWEN  =    -10807.39388974
  -Hartree energ DENC   =     -1478.67112254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.18017856
  PAW double counting   =     13344.85312936   -13120.77511212
  entropy T*S    EENTRO =        -0.14710184
  eigenvalues    EBANDS =      -723.40070126
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81954661 eV

  energy without entropy =     -136.67244477  energy(sigma->0) =     -136.77051266


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0074: real time      0.0156
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time      1.8362: real time      1.8517
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.8494: real time      1.8731

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.7193297E-05  ( 0.6862562E-05)
 number of electron     168.0000018 magnetization 
 augmentation part      -19.4441029 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.22690980
  Ewald energy   TEWEN  =    -10807.39388974
  -Hartree energ DENC   =     -1478.67356235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.18032890
  PAW double counting   =     13344.93903843   -13120.86174156
  entropy T*S    EENTRO =        -0.14707212
  eigenvalues    EBANDS =      -723.39771396
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81953942 eV

  energy without entropy =     -136.67246730  energy(sigma->0) =     -136.77051538


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




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -77.0042       2 -77.0042       3 -77.0042       4 -77.0042       5 -76.9682
       6 -76.9683       7 -76.9682       8 -76.9682       9 -84.4629      10 -84.4629
      11 -84.4629      12 -84.4629      13 -84.3730      14 -84.3730      15 -84.3730
      16 -84.3730      17 -84.1726      18 -84.1726      19 -84.1726      20 -84.1726
 
 
 
 E-fermi :   7.4036     XC(G=0): -10.3163     alpha+bet :-14.1551

 Fermi energy:         7.4036387659

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4976      2.00000
      2     -27.4911      2.00000
      3     -27.4622      2.00000
      4     -27.4581      2.00000
      5     -27.4444      2.00000
      6     -27.4433      2.00000
      7     -27.4321      2.00000
      8     -27.4302      2.00000
      9     -10.9681      2.00000
     10     -10.9667      2.00000
     11     -10.8583      2.00000
     12     -10.7577      2.00000
     13     -10.7038      2.00000
     14     -10.6009      2.00000
     15     -10.5472      2.00000
     16     -10.4845      2.00000
     17     -10.4788      2.00000
     18     -10.3478      2.00000
     19     -10.2519      2.00000
     20     -10.2517      2.00000
     21     -10.2479      2.00000
     22     -10.2360      2.00000
     23     -10.2191      2.00000
     24     -10.1869      2.00000
     25     -10.1675      2.00000
     26     -10.1588      2.00000
     27     -10.1456      2.00000
     28     -10.1439      2.00000
     29     -10.1358      2.00000
     30     -10.1232      2.00000
     31     -10.1220      2.00000
     32     -10.1087      2.00000
     33      -6.3243      2.00000
     34      -5.8323      2.00000
     35      -5.6195      2.00000
     36      -5.2601      2.00000
     37      -5.1793      2.00000
     38      -5.0495      2.00000
     39      -4.9352      2.00000
     40      -4.9301      2.00000
     41      -4.7974      2.00000
     42      -4.6979      2.00000
     43      -4.6498      2.00000
     44      -4.5216      2.00000
     45       1.8457      2.00000
     46       1.9727      2.00000
     47       2.2838      2.00000
     48       2.5346      2.00000
     49       2.7663      2.00000
     50       3.0162      2.00000
     51       3.1420      2.00000
     52       3.1710      2.00000
     53       3.2266      2.00000
     54       3.2423      2.00000
     55       3.4187      2.00000
     56       3.4623      2.00000
     57       3.5754      2.00000
     58       3.7140      2.00000
     59       3.7430      2.00000
     60       3.8137      2.00000
     61       3.8800      2.00000
     62       3.8895      2.00000
     63       3.9144      2.00000
     64       4.1507      2.00000
     65       4.2124      2.00000
     66       4.3333      2.00000
     67       4.4214      2.00000
     68       4.4385      2.00000
     69       4.4385      2.00000
     70       4.5326      2.00000
     71       4.5516      2.00000
     72       4.8188      2.00000
     73       4.8776      2.00000
     74       4.8933      2.00000
     75       4.9861      2.00000
     76       5.2016      2.00000
     77       5.2705      2.00000
     78       5.2987      2.00000
     79       5.7615      2.00000
     80       5.7702      2.00000
     81       6.5996      2.00000
     82       7.0695      2.03971
     83       7.2585      1.93698
     84       7.3689      1.28940
     85       7.4132      0.91954
     86       7.4414      0.68641
     87       7.4962      0.30218
     88       7.4980      0.29147
     89       7.5059      0.24743
     90       7.5245      0.15601
     91       7.5466      0.07013
     92       7.5514      0.05474
     93       7.5645      0.01767
     94       7.5734     -0.00290
     95       7.5753     -0.00696
     96       7.5854     -0.02573
     97       7.5908     -0.03418
     98       7.5928     -0.03704
     99       7.6009     -0.04733
    100       7.6016     -0.04812
    101       7.6032     -0.04978
    102       7.6044     -0.05099
    103       7.6256     -0.06616
    104       7.6563     -0.07048

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4928      2.00000
      2     -27.4868      2.00000
      3     -27.4578      2.00000
      4     -27.4544      2.00000
      5     -27.4403      2.00000
      6     -27.4394      2.00000
      7     -27.4291      2.00000
      8     -27.4270      2.00000
      9     -10.9232      2.00000
     10     -10.9215      2.00000
     11     -10.8147      2.00000
     12     -10.7300      2.00000
     13     -10.6766      2.00000
     14     -10.6035      2.00000
     15     -10.5578      2.00000
     16     -10.4892      2.00000
     17     -10.4785      2.00000
     18     -10.3576      2.00000
     19     -10.3423      2.00000
     20     -10.3257      2.00000
     21     -10.2970      2.00000
     22     -10.2487      2.00000
     23     -10.2480      2.00000
     24     -10.2332      2.00000
     25     -10.2229      2.00000
     26     -10.2174      2.00000
     27     -10.2005      2.00000
     28     -10.1896      2.00000
     29     -10.1764      2.00000
     30     -10.1592      2.00000
     31     -10.1577      2.00000
     32     -10.1243      2.00000
     33      -6.1306      2.00000
     34      -5.6747      2.00000
     35      -5.5420      2.00000
     36      -5.1820      2.00000
     37      -5.1117      2.00000
     38      -5.0081      2.00000
     39      -5.0055      2.00000
     40      -4.9856      2.00000
     41      -4.9002      2.00000
     42      -4.7849      2.00000
     43      -4.7093      2.00000
     44      -4.6130      2.00000
     45       2.0577      2.00000
     46       2.1722      2.00000
     47       2.3514      2.00000
     48       2.6178      2.00000
     49       2.6535      2.00000
     50       2.9307      2.00000
     51       3.0888      2.00000
     52       3.1759      2.00000
     53       3.2046      2.00000
     54       3.2990      2.00000
     55       3.3708      2.00000
     56       3.3862      2.00000
     57       3.4088      2.00000
     58       3.6992      2.00000
     59       3.8444      2.00000
     60       3.8589      2.00000
     61       3.9187      2.00000
     62       3.9207      2.00000
     63       3.9979      2.00000
     64       4.0406      2.00000
     65       4.1121      2.00000
     66       4.1351      2.00000
     67       4.1705      2.00000
     68       4.3216      2.00000
     69       4.4197      2.00000
     70       4.5268      2.00000
     71       4.6980      2.00000
     72       4.8141      2.00000
     73       4.8292      2.00000
     74       4.8502      2.00000
     75       4.9673      2.00000
     76       5.1157      2.00000
     77       5.2190      2.00000
     78       5.2913      2.00000
     79       5.6602      2.00000
     80       5.7080      2.00000
     81       6.8215      2.00031
     82       7.1857      2.06419
     83       7.2845      1.83606
     84       7.4075      0.96775
     85       7.4330      0.75478
     86       7.4523      0.60149
     87       7.4792      0.40820
     88       7.4839      0.37782
     89       7.5119      0.21589
     90       7.5264      0.14774
     91       7.5345      0.11413
     92       7.5363      0.10734
     93       7.5378      0.10135
     94       7.5644      0.01794
     95       7.5700      0.00459
     96       7.5720      0.00001
     97       7.5814     -0.01879
     98       7.5963     -0.04179
     99       7.5963     -0.04179
    100       7.5994     -0.04560
    101       7.6007     -0.04705
    102       7.6146     -0.05988
    103       7.6235     -0.06519
    104       7.6620     -0.06966

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4808      2.00000
      2     -27.4765      2.00000
      3     -27.4478      2.00000
      4     -27.4451      2.00000
      5     -27.4300      2.00000
      6     -27.4297      2.00000
      7     -27.4217      2.00000
      8     -27.4196      2.00000
      9     -10.8091      2.00000
     10     -10.7992      2.00000
     11     -10.7482      2.00000
     12     -10.7092      2.00000
     13     -10.6975      2.00000
     14     -10.6639      2.00000
     15     -10.6510      2.00000
     16     -10.5285      2.00000
     17     -10.5135      2.00000
     18     -10.5135      2.00000
     19     -10.4912      2.00000
     20     -10.4579      2.00000
     21     -10.3763      2.00000
     22     -10.3735      2.00000
     23     -10.3710      2.00000
     24     -10.3184      2.00000
     25     -10.3080      2.00000
     26     -10.2917      2.00000
     27     -10.2251      2.00000
     28     -10.2217      2.00000
     29     -10.2181      2.00000
     30     -10.1637      2.00000
     31     -10.1417      2.00000
     32     -10.1110      2.00000
     33      -5.6807      2.00000
     34      -5.4682      2.00000
     35      -5.3386      2.00000
     36      -5.2660      2.00000
     37      -5.1327      2.00000
     38      -5.0945      2.00000
     39      -5.0554      2.00000
     40      -4.9989      2.00000
     41      -4.8711      2.00000
     42      -4.8489      2.00000
     43      -4.8443      2.00000
     44      -4.8091      2.00000
     45       2.4097      2.00000
     46       2.4875      2.00000
     47       2.5817      2.00000
     48       2.6565      2.00000
     49       2.7036      2.00000
     50       2.8230      2.00000
     51       2.8556      2.00000
     52       2.9114      2.00000
     53       3.0219      2.00000
     54       3.1390      2.00000
     55       3.2854      2.00000
     56       3.4092      2.00000
     57       3.4585      2.00000
     58       3.5137      2.00000
     59       3.7738      2.00000
     60       3.7943      2.00000
     61       3.8933      2.00000
     62       3.8963      2.00000
     63       4.0041      2.00000
     64       4.0683      2.00000
     65       4.0794      2.00000
     66       4.1184      2.00000
     67       4.1888      2.00000
     68       4.2144      2.00000
     69       4.4740      2.00000
     70       4.4953      2.00000
     71       4.5419      2.00000
     72       4.7385      2.00000
     73       4.8864      2.00000
     74       4.8884      2.00000
     75       4.9009      2.00000
     76       4.9801      2.00000
     77       5.0558      2.00000
     78       5.2859      2.00000
     79       5.3132      2.00000
     80       5.5227      2.00000
     81       7.2076      2.04591
     82       7.3415      1.49896
     83       7.3677      1.29884
     84       7.4473      0.63972
     85       7.4573      0.56385
     86       7.4651      0.50577
     87       7.4652      0.50513
     88       7.4760      0.42972
     89       7.4972      0.29624
     90       7.5066      0.24357
     91       7.5141      0.20524
     92       7.5248      0.15486
     93       7.5309      0.12874
     94       7.5344      0.11448
     95       7.5450      0.07559
     96       7.5592      0.03162
     97       7.5667      0.01234
     98       7.5971     -0.04273
     99       7.5986     -0.04462
    100       7.6134     -0.05896
    101       7.6217     -0.06425
    102       7.6293     -0.06768
    103       7.6429     -0.07066
    104       7.6554     -0.07058

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4686      2.00000
      2     -27.4663      2.00000
      3     -27.4375      2.00000
      4     -27.4360      2.00000
      5     -27.4192      2.00000
      6     -27.4185      2.00000
      7     -27.4148      2.00000
      8     -27.4129      2.00000
      9     -10.9618      2.00000
     10     -10.9416      2.00000
     11     -10.7640      2.00000
     12     -10.7405      2.00000
     13     -10.6748      2.00000
     14     -10.6720      2.00000
     15     -10.6702      2.00000
     16     -10.6410      2.00000
     17     -10.6070      2.00000
     18     -10.5837      2.00000
     19     -10.5437      2.00000
     20     -10.5042      2.00000
     21     -10.4301      2.00000
     22     -10.4126      2.00000
     23     -10.3668      2.00000
     24     -10.3492      2.00000
     25     -10.2737      2.00000
     26     -10.2693      2.00000
     27     -10.2629      2.00000
     28     -10.2542      2.00000
     29     -10.2055      2.00000
     30     -10.1779      2.00000
     31     -10.1184      2.00000
     32     -10.1011      2.00000
     33      -5.6236      2.00000
     34      -5.5606      2.00000
     35      -5.3156      2.00000
     36      -5.2153      2.00000
     37      -5.1786      2.00000
     38      -5.1480      2.00000
     39      -5.1279      2.00000
     40      -4.9533      2.00000
     41      -4.8353      2.00000
     42      -4.8025      2.00000
     43      -4.7920      2.00000
     44      -4.7475      2.00000
     45       2.3446      2.00000
     46       2.3773      2.00000
     47       2.4308      2.00000
     48       2.5226      2.00000
     49       2.5863      2.00000
     50       2.7801      2.00000
     51       2.7974      2.00000
     52       3.0364      2.00000
     53       3.0823      2.00000
     54       3.0875      2.00000
     55       3.2463      2.00000
     56       3.3375      2.00000
     57       3.4611      2.00000
     58       3.6764      2.00000
     59       3.6876      2.00000
     60       3.7805      2.00000
     61       3.8364      2.00000
     62       4.0125      2.00000
     63       4.0321      2.00000
     64       4.1406      2.00000
     65       4.1542      2.00000
     66       4.1657      2.00000
     67       4.2129      2.00000
     68       4.2535      2.00000
     69       4.3629      2.00000
     70       4.5424      2.00000
     71       4.6571      2.00000
     72       4.6662      2.00000
     73       4.7370      2.00000
     74       4.8235      2.00000
     75       4.8758      2.00000
     76       4.9615      2.00000
     77       4.9852      2.00000
     78       5.0733      2.00000
     79       5.1933      2.00000
     80       5.3064      2.00000
     81       7.3841      1.16408
     82       7.4084      0.96008
     83       7.4230      0.83727
     84       7.4269      0.80459
     85       7.4344      0.74282
     86       7.4698      0.47231
     87       7.4743      0.44132
     88       7.4790      0.40958
     89       7.4966      0.29968
     90       7.5062      0.24606
     91       7.5091      0.23080
     92       7.5178      0.18709
     93       7.5193      0.17989
     94       7.5222      0.16669
     95       7.5767     -0.00993
     96       7.5833     -0.02229
     97       7.5843     -0.02395
     98       7.5868     -0.02802
     99       7.6130     -0.05864
    100       7.6329     -0.06881
    101       7.6416     -0.07052
    102       7.6417     -0.07053
    103       7.6662     -0.06881
    104       7.6694     -0.06803

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4627      2.00000
      2     -27.4627      2.00000
      3     -27.4327      2.00000
      4     -27.4327      2.00000
      5     -27.4133      2.00000
      6     -27.4133      2.00000
      7     -27.4118      2.00000
      8     -27.4118      2.00000
      9     -11.0426      2.00000
     10     -11.0426      2.00000
     11     -10.8213      2.00000
     12     -10.8213      2.00000
     13     -10.7412      2.00000
     14     -10.7412      2.00000
     15     -10.6393      2.00000
     16     -10.6392      2.00000
     17     -10.5950      2.00000
     18     -10.5950      2.00000
     19     -10.4421      2.00000
     20     -10.4421      2.00000
     21     -10.4398      2.00000
     22     -10.4398      2.00000
     23     -10.3290      2.00000
     24     -10.3290      2.00000
     25     -10.3210      2.00000
     26     -10.3210      2.00000
     27     -10.2203      2.00000
     28     -10.2203      2.00000
     29     -10.2163      2.00000
     30     -10.2163      2.00000
     31     -10.1026      2.00000
     32     -10.1026      2.00000
     33      -5.7024      2.00000
     34      -5.7024      2.00000
     35      -5.3134      2.00000
     36      -5.3133      2.00000
     37      -5.2094      2.00000
     38      -5.2094      2.00000
     39      -4.8932      2.00000
     40      -4.8932      2.00000
     41      -4.7903      2.00000
     42      -4.7903      2.00000
     43      -4.7340      2.00000
     44      -4.7340      2.00000
     45       2.2316      2.00000
     46       2.2316      2.00000
     47       2.4574      2.00000
     48       2.4574      2.00000
     49       2.5197      2.00000
     50       2.5197      2.00000
     51       2.8454      2.00000
     52       2.8454      2.00000
     53       3.1036      2.00000
     54       3.1036      2.00000
     55       3.4479      2.00000
     56       3.4479      2.00000
     57       3.6752      2.00000
     58       3.6752      2.00000
     59       3.7730      2.00000
     60       3.7730      2.00000
     61       3.9714      2.00000
     62       3.9714      2.00000
     63       4.0106      2.00000
     64       4.0106      2.00000
     65       4.1413      2.00000
     66       4.1413      2.00000
     67       4.3262      2.00000
     68       4.3262      2.00000
     69       4.3925      2.00000
     70       4.3925      2.00000
     71       4.5467      2.00000
     72       4.5467      2.00000
     73       4.8473      2.00000
     74       4.8473      2.00000
     75       4.9000      2.00000
     76       4.9000      2.00000
     77       5.0344      2.00000
     78       5.0344      2.00000
     79       5.1953      2.00000
     80       5.1953      2.00000
     81       7.3951      1.07239
     82       7.3951      1.07238
     83       7.3978      1.04977
     84       7.3978      1.04974
     85       7.4665      0.49580
     86       7.4665      0.49580
     87       7.5024      0.26687
     88       7.5024      0.26684
     89       7.5035      0.26071
     90       7.5035      0.26070
     91       7.5145      0.20318
     92       7.5145      0.20316
     93       7.5230      0.16293
     94       7.5230      0.16292
     95       7.5684      0.00814
     96       7.5684      0.00813
     97       7.6136     -0.05909
     98       7.6136     -0.05910
     99       7.6408     -0.07043
    100       7.6408     -0.07043
    101       7.6425     -0.07062
    102       7.6426     -0.07062
    103       7.6774     -0.06568
    104       7.6805     -0.06465

 k-point     6 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4922      2.00000
      2     -27.4859      2.00000
      3     -27.4662      2.00000
      4     -27.4622      2.00000
      5     -27.4456      2.00000
      6     -27.4420      2.00000
      7     -27.4339      2.00000
      8     -27.4311      2.00000
      9     -10.9502      2.00000
     10     -10.8910      2.00000
     11     -10.8610      2.00000
     12     -10.7418      2.00000
     13     -10.6630      2.00000
     14     -10.6227      2.00000
     15     -10.5657      2.00000
     16     -10.5053      2.00000
     17     -10.4588      2.00000
     18     -10.3425      2.00000
     19     -10.3161      2.00000
     20     -10.2897      2.00000
     21     -10.2378      2.00000
     22     -10.2292      2.00000
     23     -10.2062      2.00000
     24     -10.1889      2.00000
     25     -10.1819      2.00000
     26     -10.1677      2.00000
     27     -10.1669      2.00000
     28     -10.1587      2.00000
     29     -10.1420      2.00000
     30     -10.1402      2.00000
     31     -10.1261      2.00000
     32     -10.1093      2.00000
     33      -6.1372      2.00000
     34      -5.7068      2.00000
     35      -5.5352      2.00000
     36      -5.3098      2.00000
     37      -5.2149      2.00000
     38      -5.0805      2.00000
     39      -5.0226      2.00000
     40      -4.9649      2.00000
     41      -4.8908      2.00000
     42      -4.7442      2.00000
     43      -4.6100      2.00000
     44      -4.5996      2.00000
     45       2.0037      2.00000
     46       2.1364      2.00000
     47       2.2988      2.00000
     48       2.6586      2.00000
     49       2.8637      2.00000
     50       3.0127      2.00000
     51       3.1064      2.00000
     52       3.2170      2.00000
     53       3.2327      2.00000
     54       3.2980      2.00000
     55       3.3062      2.00000
     56       3.3903      2.00000
     57       3.4725      2.00000
     58       3.5554      2.00000
     59       3.5938      2.00000
     60       3.6564      2.00000
     61       3.8779      2.00000
     62       3.8964      2.00000
     63       3.9528      2.00000
     64       4.0359      2.00000
     65       4.0682      2.00000
     66       4.0920      2.00000
     67       4.3346      2.00000
     68       4.4373      2.00000
     69       4.5585      2.00000
     70       4.6175      2.00000
     71       4.6871      2.00000
     72       4.7442      2.00000
     73       4.9538      2.00000
     74       5.0270      2.00000
     75       5.1551      2.00000
     76       5.2769      2.00000
     77       5.3068      2.00000
     78       5.5223      2.00000
     79       5.5231      2.00000
     80       5.6048      2.00000
     81       6.8441      2.00055
     82       7.1901      2.06158
     83       7.2290      2.01292
     84       7.3832      1.17179
     85       7.4260      0.81181
     86       7.4398      0.69921
     87       7.4772      0.42174
     88       7.4940      0.31487
     89       7.5017      0.27037
     90       7.5200      0.17655
     91       7.5452      0.07478
     92       7.5502      0.05823
     93       7.5576      0.03622
     94       7.5578      0.03571
     95       7.5805     -0.01718
     96       7.5811     -0.01833
     97       7.5866     -0.02779
     98       7.5958     -0.04114
     99       7.5980     -0.04387
    100       7.6047     -0.05132
    101       7.6119     -0.05781
    102       7.6166     -0.06124
    103       7.6314     -0.06835
    104       7.6716     -0.06745

 k-point     7 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4876      2.00000
      2     -27.4817      2.00000
      3     -27.4621      2.00000
      4     -27.4584      2.00000
      5     -27.4412      2.00000
      6     -27.4381      2.00000
      7     -27.4307      2.00000
      8     -27.4281      2.00000
      9     -10.9066      2.00000
     10     -10.8531      2.00000
     11     -10.8194      2.00000
     12     -10.7126      2.00000
     13     -10.6589      2.00000
     14     -10.6164      2.00000
     15     -10.5709      2.00000
     16     -10.5021      2.00000
     17     -10.4577      2.00000
     18     -10.3782      2.00000
     19     -10.3404      2.00000
     20     -10.3142      2.00000
     21     -10.2853      2.00000
     22     -10.2749      2.00000
     23     -10.2684      2.00000
     24     -10.2497      2.00000
     25     -10.2235      2.00000
     26     -10.2212      2.00000
     27     -10.2131      2.00000
     28     -10.1963      2.00000
     29     -10.1818      2.00000
     30     -10.1737      2.00000
     31     -10.1596      2.00000
     32     -10.1555      2.00000
     33      -5.9729      2.00000
     34      -5.5786      2.00000
     35      -5.4705      2.00000
     36      -5.2246      2.00000
     37      -5.1516      2.00000
     38      -5.1143      2.00000
     39      -5.0034      2.00000
     40      -5.0024      2.00000
     41      -4.9165      2.00000
     42      -4.8182      2.00000
     43      -4.7008      2.00000
     44      -4.6923      2.00000
     45       2.1474      2.00000
     46       2.2445      2.00000
     47       2.3093      2.00000
     48       2.7549      2.00000
     49       2.7796      2.00000
     50       2.9149      2.00000
     51       2.9380      2.00000
     52       3.1174      2.00000
     53       3.1762      2.00000
     54       3.2298      2.00000
     55       3.3514      2.00000
     56       3.3756      2.00000
     57       3.5502      2.00000
     58       3.5960      2.00000
     59       3.6282      2.00000
     60       3.6344      2.00000
     61       3.8050      2.00000
     62       3.8161      2.00000
     63       3.9912      2.00000
     64       4.0352      2.00000
     65       4.0882      2.00000
     66       4.1366      2.00000
     67       4.3591      2.00000
     68       4.4157      2.00000
     69       4.4453      2.00000
     70       4.6120      2.00000
     71       4.7794      2.00000
     72       4.8460      2.00000
     73       4.9104      2.00000
     74       4.9500      2.00000
     75       4.9577      2.00000
     76       5.1397      2.00000
     77       5.1511      2.00000
     78       5.4755      2.00000
     79       5.5509      2.00000
     80       5.6470      2.00000
     81       6.9963      2.01418
     82       7.2537      1.95218
     83       7.2739      1.88124
     84       7.4202      0.86048
     85       7.4481      0.63369
     86       7.4534      0.59335
     87       7.4608      0.53754
     88       7.4861      0.36370
     89       7.5065      0.24425
     90       7.5160      0.19584
     91       7.5295      0.13444
     92       7.5330      0.12025
     93       7.5571      0.03752
     94       7.5579      0.03535
     95       7.5626      0.02264
     96       7.5749     -0.00611
     97       7.5813     -0.01868
     98       7.5956     -0.04090
     99       7.5967     -0.04227
    100       7.6067     -0.05327
    101       7.6123     -0.05813
    102       7.6191     -0.06278
    103       7.6336     -0.06900
    104       7.6496     -0.07091

 k-point     8 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4759      2.00000
      2     -27.4715      2.00000
      3     -27.4519      2.00000
      4     -27.4494      2.00000
      5     -27.4304      2.00000
      6     -27.4287      2.00000
      7     -27.4229      2.00000
      8     -27.4204      2.00000
      9     -10.7999      2.00000
     10     -10.7573      2.00000
     11     -10.7545      2.00000
     12     -10.7165      2.00000
     13     -10.6766      2.00000
     14     -10.6678      2.00000
     15     -10.6500      2.00000
     16     -10.5611      2.00000
     17     -10.5296      2.00000
     18     -10.4817      2.00000
     19     -10.4448      2.00000
     20     -10.4428      2.00000
     21     -10.4073      2.00000
     22     -10.3727      2.00000
     23     -10.3570      2.00000
     24     -10.3204      2.00000
     25     -10.3010      2.00000
     26     -10.2923      2.00000
     27     -10.2613      2.00000
     28     -10.2337      2.00000
     29     -10.2268      2.00000
     30     -10.1620      2.00000
     31     -10.1605      2.00000
     32     -10.1442      2.00000
     33      -5.6109      2.00000
     34      -5.4405      2.00000
     35      -5.3083      2.00000
     36      -5.2737      2.00000
     37      -5.1168      2.00000
     38      -5.0905      2.00000
     39      -5.0415      2.00000
     40      -5.0049      2.00000
     41      -4.9191      2.00000
     42      -4.8955      2.00000
     43      -4.8568      2.00000
     44      -4.8170      2.00000
     45       2.2774      2.00000
     46       2.4315      2.00000
     47       2.4715      2.00000
     48       2.5931      2.00000
     49       2.6415      2.00000
     50       2.8010      2.00000
     51       2.8363      2.00000
     52       2.9452      2.00000
     53       3.1808      2.00000
     54       3.2461      2.00000
     55       3.2955      2.00000
     56       3.3550      2.00000
     57       3.3717      2.00000
     58       3.5663      2.00000
     59       3.5710      2.00000
     60       3.7674      2.00000
     61       3.8276      2.00000
     62       3.8819      2.00000
     63       3.9281      2.00000
     64       4.0069      2.00000
     65       4.1081      2.00000
     66       4.1217      2.00000
     67       4.3757      2.00000
     68       4.4233      2.00000
     69       4.4312      2.00000
     70       4.5081      2.00000
     71       4.6063      2.00000
     72       4.8169      2.00000
     73       4.8587      2.00000
     74       4.8888      2.00000
     75       4.9320      2.00000
     76       5.0600      2.00000
     77       5.1770      2.00000
     78       5.2521      2.00000
     79       5.3962      2.00000
     80       5.5934      2.00000
     81       7.2633      1.92100
     82       7.2969      1.77606
     83       7.4017      1.01623
     84       7.4109      0.93822
     85       7.4654      0.50390
     86       7.4681      0.48477
     87       7.4727      0.45232
     88       7.4901      0.33859
     89       7.5099      0.22629
     90       7.5101      0.22543
     91       7.5119      0.21632
     92       7.5268      0.14587
     93       7.5383      0.09948
     94       7.5513      0.05505
     95       7.5555      0.04218
     96       7.5563      0.03975
     97       7.5686      0.00770
     98       7.5912     -0.03487
     99       7.6032     -0.04978
    100       7.6069     -0.05343
    101       7.6256     -0.06618
    102       7.6304     -0.06805
    103       7.6344     -0.06922
    104       7.6386     -0.07009

 k-point     9 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4640      2.00000
      2     -27.4617      2.00000
      3     -27.4417      2.00000
      4     -27.4403      2.00000
      5     -27.4189      2.00000
      6     -27.4186      2.00000
      7     -27.4154      2.00000
      8     -27.4136      2.00000
      9     -10.9372      2.00000
     10     -10.9106      2.00000
     11     -10.8063      2.00000
     12     -10.7990      2.00000
     13     -10.6945      2.00000
     14     -10.6783      2.00000
     15     -10.6567      2.00000
     16     -10.6206      2.00000
     17     -10.5883      2.00000
     18     -10.5431      2.00000
     19     -10.5368      2.00000
     20     -10.5136      2.00000
     21     -10.4393      2.00000
     22     -10.3945      2.00000
     23     -10.3417      2.00000
     24     -10.3244      2.00000
     25     -10.2940      2.00000
     26     -10.2666      2.00000
     27     -10.2575      2.00000
     28     -10.2505      2.00000
     29     -10.2302      2.00000
     30     -10.1724      2.00000
     31     -10.1444      2.00000
     32     -10.1353      2.00000
     33      -5.5631      2.00000
     34      -5.4930      2.00000
     35      -5.4175      2.00000
     36      -5.2283      2.00000
     37      -5.1969      2.00000
     38      -5.1412      2.00000
     39      -5.0595      2.00000
     40      -5.0064      2.00000
     41      -4.8846      2.00000
     42      -4.7964      2.00000
     43      -4.7423      2.00000
     44      -4.7383      2.00000
     45       2.2187      2.00000
     46       2.3334      2.00000
     47       2.4192      2.00000
     48       2.5900      2.00000
     49       2.6233      2.00000
     50       2.7456      2.00000
     51       2.8239      2.00000
     52       2.9511      2.00000
     53       3.0187      2.00000
     54       3.0249      2.00000
     55       3.1874      2.00000
     56       3.3476      2.00000
     57       3.4268      2.00000
     58       3.5682      2.00000
     59       3.6417      2.00000
     60       3.7094      2.00000
     61       3.7834      2.00000
     62       3.8822      2.00000
     63       4.0057      2.00000
     64       4.0507      2.00000
     65       4.1764      2.00000
     66       4.2399      2.00000
     67       4.2425      2.00000
     68       4.3965      2.00000
     69       4.4175      2.00000
     70       4.5025      2.00000
     71       4.6203      2.00000
     72       4.7819      2.00000
     73       4.8196      2.00000
     74       4.8881      2.00000
     75       4.9391      2.00000
     76       5.0161      2.00000
     77       5.0682      2.00000
     78       5.1539      2.00000
     79       5.3821      2.00000
     80       5.3841      2.00000
     81       7.3514      1.42606
     82       7.3627      1.33852
     83       7.4016      1.01696
     84       7.4304      0.77550
     85       7.4431      0.67277
     86       7.4768      0.42428
     87       7.4827      0.38563
     88       7.4952      0.30788
     89       7.5094      0.22919
     90       7.5101      0.22526
     91       7.5205      0.17428
     92       7.5316      0.12573
     93       7.5361      0.10781
     94       7.5427      0.08342
     95       7.5729     -0.00188
     96       7.5825     -0.02071
     97       7.5844     -0.02415
     98       7.6002     -0.04650
     99       7.6100     -0.05628
    100       7.6180     -0.06216
    101       7.6302     -0.06797
    102       7.6390     -0.07015
    103       7.6440     -0.07075
    104       7.6466     -0.07088

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4584      2.00000
      2     -27.4583      2.00000
      3     -27.4369      2.00000
      4     -27.4369      2.00000
      5     -27.4134      2.00000
      6     -27.4134      2.00000
      7     -27.4125      2.00000
      8     -27.4125      2.00000
      9     -11.0096      2.00000
     10     -11.0096      2.00000
     11     -10.8654      2.00000
     12     -10.8654      2.00000
     13     -10.7507      2.00000
     14     -10.7507      2.00000
     15     -10.6690      2.00000
     16     -10.6690      2.00000
     17     -10.5355      2.00000
     18     -10.5355      2.00000
     19     -10.4543      2.00000
     20     -10.4543      2.00000
     21     -10.4445      2.00000
     22     -10.4445      2.00000
     23     -10.2990      2.00000
     24     -10.2990      2.00000
     25     -10.2984      2.00000
     26     -10.2984      2.00000
     27     -10.2481      2.00000
     28     -10.2481      2.00000
     29     -10.2059      2.00000
     30     -10.2059      2.00000
     31     -10.1339      2.00000
     32     -10.1338      2.00000
     33      -5.6150      2.00000
     34      -5.6150      2.00000
     35      -5.3814      2.00000
     36      -5.3814      2.00000
     37      -5.2304      2.00000
     38      -5.2304      2.00000
     39      -4.9164      2.00000
     40      -4.9164      2.00000
     41      -4.7892      2.00000
     42      -4.7892      2.00000
     43      -4.6989      2.00000
     44      -4.6989      2.00000
     45       2.3036      2.00000
     46       2.3036      2.00000
     47       2.4309      2.00000
     48       2.4309      2.00000
     49       2.5290      2.00000
     50       2.5290      2.00000
     51       2.8622      2.00000
     52       2.8622      2.00000
     53       2.9785      2.00000
     54       2.9785      2.00000
     55       3.2982      2.00000
     56       3.2982      2.00000
     57       3.5769      2.00000
     58       3.5769      2.00000
     59       3.6678      2.00000
     60       3.6678      2.00000
     61       3.9049      2.00000
     62       3.9050      2.00000
     63       3.9450      2.00000
     64       3.9450      2.00000
     65       4.2939      2.00000
     66       4.2939      2.00000
     67       4.3249      2.00000
     68       4.3249      2.00000
     69       4.4437      2.00000
     70       4.4437      2.00000
     71       4.6171      2.00000
     72       4.6171      2.00000
     73       4.8686      2.00000
     74       4.8686      2.00000
     75       4.8973      2.00000
     76       4.8973      2.00000
     77       5.1888      2.00000
     78       5.1888      2.00000
     79       5.3271      2.00000
     80       5.3271      2.00000
     81       7.3659      1.31346
     82       7.3659      1.31344
     83       7.3954      1.06965
     84       7.3954      1.06962
     85       7.4797      0.40501
     86       7.4797      0.40499
     87       7.4951      0.30827
     88       7.4951      0.30825
     89       7.5059      0.24771
     90       7.5059      0.24769
     91       7.5284      0.13910
     92       7.5284      0.13909
     93       7.5368      0.10537
     94       7.5368      0.10536
     95       7.5949     -0.03999
     96       7.5949     -0.03999
     97       7.5965     -0.04208
     98       7.5965     -0.04209
     99       7.6356     -0.06949
    100       7.6356     -0.06949
    101       7.6389     -0.07015
    102       7.6389     -0.07015
    103       7.6548     -0.07063
    104       7.6549     -0.07062

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4791      2.00000
      2     -27.4791      2.00000
      3     -27.4736      2.00000
      4     -27.4736      2.00000
      5     -27.4428      2.00000
      6     -27.4428      2.00000
      7     -27.4341      2.00000
      8     -27.4341      2.00000
      9     -10.9033      2.00000
     10     -10.9033      2.00000
     11     -10.7219      2.00000
     12     -10.7219      2.00000
     13     -10.6637      2.00000
     14     -10.6637      2.00000
     15     -10.5456      2.00000
     16     -10.5456      2.00000
     17     -10.4590      2.00000
     18     -10.4590      2.00000
     19     -10.2868      2.00000
     20     -10.2868      2.00000
     21     -10.2503      2.00000
     22     -10.2503      2.00000
     23     -10.2036      2.00000
     24     -10.2036      2.00000
     25     -10.1749      2.00000
     26     -10.1749      2.00000
     27     -10.1735      2.00000
     28     -10.1735      2.00000
     29     -10.1542      2.00000
     30     -10.1542      2.00000
     31     -10.1191      2.00000
     32     -10.1191      2.00000
     33      -5.7209      2.00000
     34      -5.7209      2.00000
     35      -5.4191      2.00000
     36      -5.4191      2.00000
     37      -5.1951      2.00000
     38      -5.1951      2.00000
     39      -5.1280      2.00000
     40      -5.1280      2.00000
     41      -4.8176      2.00000
     42      -4.8176      2.00000
     43      -4.6378      2.00000
     44      -4.6378      2.00000
     45       2.3177      2.00000
     46       2.3177      2.00000
     47       2.5045      2.00000
     48       2.5045      2.00000
     49       2.8487      2.00000
     50       2.8487      2.00000
     51       3.1818      2.00000
     52       3.1818      2.00000
     53       3.3172      2.00000
     54       3.3172      2.00000
     55       3.3216      2.00000
     56       3.3216      2.00000
     57       3.4427      2.00000
     58       3.4427      2.00000
     59       3.6496      2.00000
     60       3.6496      2.00000
     61       3.6835      2.00000
     62       3.6835      2.00000
     63       3.6849      2.00000
     64       3.6849      2.00000
     65       4.2456      2.00000
     66       4.2456      2.00000
     67       4.3630      2.00000
     68       4.3630      2.00000
     69       4.6427      2.00000
     70       4.6427      2.00000
     71       4.8988      2.00000
     72       4.8988      2.00000
     73       4.9950      2.00000
     74       4.9950      2.00000
     75       5.1694      2.00000
     76       5.1694      2.00000
     77       5.2843      2.00000
     78       5.2843      2.00000
     79       5.6421      2.00000
     80       5.6421      2.00000
     81       7.1807      2.06661
     82       7.1807      2.06661
     83       7.3385      1.52001
     84       7.3385      1.52001
     85       7.4524      0.60084
     86       7.4524      0.60083
     87       7.4746      0.43955
     88       7.4746      0.43954
     89       7.4909      0.33377
     90       7.4909      0.33377
     91       7.5177      0.18735
     92       7.5177      0.18734
     93       7.5723     -0.00053
     94       7.5723     -0.00053
     95       7.5824     -0.02071
     96       7.5825     -0.02071
     97       7.5900     -0.03304
     98       7.5900     -0.03304
     99       7.5992     -0.04528
    100       7.5992     -0.04528
    101       7.6192     -0.06289
    102       7.6192     -0.06289
    103       7.6618     -0.06968
    104       7.6618     -0.06968

 k-point    12 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4747      2.00000
      2     -27.4747      2.00000
      3     -27.4696      2.00000
      4     -27.4696      2.00000
      5     -27.4387      2.00000
      6     -27.4387      2.00000
      7     -27.4309      2.00000
      8     -27.4309      2.00000
      9     -10.8614      2.00000
     10     -10.8614      2.00000
     11     -10.7005      2.00000
     12     -10.7005      2.00000
     13     -10.6622      2.00000
     14     -10.6622      2.00000
     15     -10.5493      2.00000
     16     -10.5493      2.00000
     17     -10.4441      2.00000
     18     -10.4441      2.00000
     19     -10.3015      2.00000
     20     -10.3015      2.00000
     21     -10.2857      2.00000
     22     -10.2857      2.00000
     23     -10.2662      2.00000
     24     -10.2662      2.00000
     25     -10.2452      2.00000
     26     -10.2452      2.00000
     27     -10.2137      2.00000
     28     -10.2137      2.00000
     29     -10.1929      2.00000
     30     -10.1929      2.00000
     31     -10.1626      2.00000
     32     -10.1626      2.00000
     33      -5.6226      2.00000
     34      -5.6226      2.00000
     35      -5.3569      2.00000
     36      -5.3569      2.00000
     37      -5.1305      2.00000
     38      -5.1305      2.00000
     39      -5.1085      2.00000
     40      -5.1085      2.00000
     41      -4.8814      2.00000
     42      -4.8814      2.00000
     43      -4.7225      2.00000
     44      -4.7225      2.00000
     45       2.2935      2.00000
     46       2.2935      2.00000
     47       2.5123      2.00000
     48       2.5123      2.00000
     49       2.8482      2.00000
     50       2.8482      2.00000
     51       2.9807      2.00000
     52       2.9807      2.00000
     53       3.2346      2.00000
     54       3.2346      2.00000
     55       3.3667      2.00000
     56       3.3667      2.00000
     57       3.4450      2.00000
     58       3.4450      2.00000
     59       3.6785      2.00000
     60       3.6785      2.00000
     61       3.7507      2.00000
     62       3.7507      2.00000
     63       3.8946      2.00000
     64       3.8946      2.00000
     65       3.9673      2.00000
     66       3.9673      2.00000
     67       4.5104      2.00000
     68       4.5104      2.00000
     69       4.7034      2.00000
     70       4.7034      2.00000
     71       4.8446      2.00000
     72       4.8446      2.00000
     73       4.9777      2.00000
     74       4.9777      2.00000
     75       5.0826      2.00000
     76       5.0826      2.00000
     77       5.2424      2.00000
     78       5.2424      2.00000
     79       5.6093      2.00000
     80       5.6093      2.00000
     81       7.2274      2.01595
     82       7.2274      2.01595
     83       7.3791      1.20621
     84       7.3791      1.20620
     85       7.4556      0.57597
     86       7.4556      0.57596
     87       7.4798      0.40426
     88       7.4798      0.40425
     89       7.4942      0.31407
     90       7.4942      0.31407
     91       7.5142      0.20447
     92       7.5142      0.20446
     93       7.5589      0.03266
     94       7.5589      0.03265
     95       7.5844     -0.02410
     96       7.5844     -0.02410
     97       7.5874     -0.02908
     98       7.5874     -0.02908
     99       7.6003     -0.04662
    100       7.6003     -0.04662
    101       7.6169     -0.06145
    102       7.6169     -0.06145
    103       7.6434     -0.07070
    104       7.6434     -0.07070

 k-point    13 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4639      2.00000
      2     -27.4639      2.00000
      3     -27.4600      2.00000
      4     -27.4600      2.00000
      5     -27.4288      2.00000
      6     -27.4288      2.00000
      7     -27.4229      2.00000
      8     -27.4229      2.00000
      9     -10.7575      2.00000
     10     -10.7575      2.00000
     11     -10.7325      2.00000
     12     -10.7325      2.00000
     13     -10.6844      2.00000
     14     -10.6844      2.00000
     15     -10.6072      2.00000
     16     -10.6072      2.00000
     17     -10.4755      2.00000
     18     -10.4755      2.00000
     19     -10.4036      2.00000
     20     -10.4036      2.00000
     21     -10.3985      2.00000
     22     -10.3985      2.00000
     23     -10.3760      2.00000
     24     -10.3760      2.00000
     25     -10.2976      2.00000
     26     -10.2976      2.00000
     27     -10.2589      2.00000
     28     -10.2589      2.00000
     29     -10.2218      2.00000
     30     -10.2218      2.00000
     31     -10.1567      2.00000
     32     -10.1567      2.00000
     33      -5.4731      2.00000
     34      -5.4731      2.00000
     35      -5.2793      2.00000
     36      -5.2793      2.00000
     37      -5.0868      2.00000
     38      -5.0868      2.00000
     39      -5.0099      2.00000
     40      -5.0099      2.00000
     41      -4.9764      2.00000
     42      -4.9764      2.00000
     43      -4.8457      2.00000
     44      -4.8457      2.00000
     45       2.2334      2.00000
     46       2.2334      2.00000
     47       2.5127      2.00000
     48       2.5127      2.00000
     49       2.6465      2.00000
     50       2.6466      2.00000
     51       3.0144      2.00000
     52       3.0144      2.00000
     53       3.1346      2.00000
     54       3.1346      2.00000
     55       3.2747      2.00000
     56       3.2747      2.00000
     57       3.5245      2.00000
     58       3.5245      2.00000
     59       3.6123      2.00000
     60       3.6123      2.00000
     61       3.8391      2.00000
     62       3.8391      2.00000
     63       3.8961      2.00000
     64       3.8961      2.00000
     65       4.1588      2.00000
     66       4.1588      2.00000
     67       4.4289      2.00000
     68       4.4289      2.00000
     69       4.6294      2.00000
     70       4.6294      2.00000
     71       4.7519      2.00000
     72       4.7519      2.00000
     73       4.9012      2.00000
     74       4.9012      2.00000
     75       4.9882      2.00000
     76       4.9882      2.00000
     77       5.2030      2.00000
     78       5.2030      2.00000
     79       5.6133      2.00000
     80       5.6133      2.00000
     81       7.2857      1.83059
     82       7.2857      1.83058
     83       7.4300      0.77876
     84       7.4300      0.77876
     85       7.4498      0.62090
     86       7.4498      0.62090
     87       7.4982      0.29012
     88       7.4982      0.29012
     89       7.5026      0.26535
     90       7.5026      0.26535
     91       7.5267      0.14633
     92       7.5267      0.14633
     93       7.5485      0.06394
     94       7.5485      0.06394
     95       7.5696      0.00553
     96       7.5696      0.00553
     97       7.5838     -0.02312
     98       7.5838     -0.02312
     99       7.5918     -0.03562
    100       7.5918     -0.03562
    101       7.6235     -0.06518
    102       7.6235     -0.06518
    103       7.6256     -0.06619
    104       7.6256     -0.06619

 k-point    14 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4529      2.00000
      2     -27.4529      2.00000
      3     -27.4507      2.00000
      4     -27.4507      2.00000
      5     -27.4185      2.00000
      6     -27.4185      2.00000
      7     -27.4152      2.00000
      8     -27.4152      2.00000
      9     -10.8777      2.00000
     10     -10.8777      2.00000
     11     -10.8514      2.00000
     12     -10.8514      2.00000
     13     -10.6932      2.00000
     14     -10.6932      2.00000
     15     -10.6542      2.00000
     16     -10.6542      2.00000
     17     -10.5886      2.00000
     18     -10.5886      2.00000
     19     -10.4447      2.00000
     20     -10.4447      2.00000
     21     -10.3851      2.00000
     22     -10.3851      2.00000
     23     -10.3610      2.00000
     24     -10.3610      2.00000
     25     -10.2898      2.00000
     26     -10.2898      2.00000
     27     -10.2622      2.00000
     28     -10.2622      2.00000
     29     -10.2047      2.00000
     30     -10.2047      2.00000
     31     -10.1600      2.00000
     32     -10.1600      2.00000
     33      -5.4768      2.00000
     34      -5.4768      2.00000
     35      -5.3595      2.00000
     36      -5.3595      2.00000
     37      -5.1468      2.00000
     38      -5.1468      2.00000
     39      -5.0859      2.00000
     40      -5.0859      2.00000
     41      -4.8199      2.00000
     42      -4.8199      2.00000
     43      -4.7284      2.00000
     44      -4.7284      2.00000
     45       2.2955      2.00000
     46       2.2955      2.00000
     47       2.3619      2.00000
     48       2.3619      2.00000
     49       2.6116      2.00000
     50       2.6116      2.00000
     51       2.9626      2.00000
     52       2.9626      2.00000
     53       3.1013      2.00000
     54       3.1013      2.00000
     55       3.2033      2.00000
     56       3.2033      2.00000
     57       3.3214      2.00000
     58       3.3214      2.00000
     59       3.6876      2.00000
     60       3.6876      2.00000
     61       3.8405      2.00000
     62       3.8405      2.00000
     63       3.9093      2.00000
     64       3.9093      2.00000
     65       4.2364      2.00000
     66       4.2364      2.00000
     67       4.4542      2.00000
     68       4.4542      2.00000
     69       4.5262      2.00000
     70       4.5262      2.00000
     71       4.6742      2.00000
     72       4.6742      2.00000
     73       4.8001      2.00000
     74       4.8001      2.00000
     75       5.0112      2.00000
     76       5.0112      2.00000
     77       5.1583      2.00000
     78       5.1583      2.00000
     79       5.6114      2.00000
     80       5.6114      2.00000
     81       7.3240      1.61855
     82       7.3240      1.61855
     83       7.4164      0.89221
     84       7.4164      0.89220
     85       7.4657      0.50157
     86       7.4657      0.50155
     87       7.5041      0.25706
     88       7.5041      0.25704
     89       7.5243      0.15720
     90       7.5243      0.15719
     91       7.5283      0.13946
     92       7.5283      0.13945
     93       7.5477      0.06641
     94       7.5477      0.06641
     95       7.5638      0.01959
     96       7.5638      0.01959
     97       7.5947     -0.03972
     98       7.5947     -0.03973
     99       7.6048     -0.05143
    100       7.6048     -0.05144
    101       7.6379     -0.06997
    102       7.6380     -0.06998
    103       7.6464     -0.07088
    104       7.6482     -0.07091

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4477      2.00000
      2     -27.4477      2.00000
      3     -27.4477      2.00000
      4     -27.4477      2.00000
      5     -27.4132      2.00000
      6     -27.4132      2.00000
      7     -27.4132      2.00000
      8     -27.4132      2.00000
      9     -10.9373      2.00000
     10     -10.9373      2.00000
     11     -10.9373      2.00000
     12     -10.9373      2.00000
     13     -10.7321      2.00000
     14     -10.7321      2.00000
     15     -10.7321      2.00000
     16     -10.7321      2.00000
     17     -10.4860      2.00000
     18     -10.4860      2.00000
     19     -10.4860      2.00000
     20     -10.4860      2.00000
     21     -10.3492      2.00000
     22     -10.3492      2.00000
     23     -10.3492      2.00000
     24     -10.3492      2.00000
     25     -10.2758      2.00000
     26     -10.2758      2.00000
     27     -10.2758      2.00000
     28     -10.2758      2.00000
     29     -10.1785      2.00000
     30     -10.1785      2.00000
     31     -10.1785      2.00000
     32     -10.1785      2.00000
     33      -5.4774      2.00000
     34      -5.4774      2.00000
     35      -5.4774      2.00000
     36      -5.4774      2.00000
     37      -5.1368      2.00000
     38      -5.1368      2.00000
     39      -5.1368      2.00000
     40      -5.1368      2.00000
     41      -4.6956      2.00000
     42      -4.6956      2.00000
     43      -4.6956      2.00000
     44      -4.6956      2.00000
     45       2.3406      2.00000
     46       2.3406      2.00000
     47       2.3406      2.00000
     48       2.3406      2.00000
     49       2.7395      2.00000
     50       2.7395      2.00000
     51       2.7395      2.00000
     52       2.7395      2.00000
     53       3.0371      2.00000
     54       3.0371      2.00000
     55       3.0371      2.00000
     56       3.0371      2.00000
     57       3.5532      2.00000
     58       3.5532      2.00000
     59       3.5532      2.00000
     60       3.5532      2.00000
     61       3.9183      2.00000
     62       3.9183      2.00000
     63       3.9183      2.00000
     64       3.9183      2.00000
     65       4.2830      2.00000
     66       4.2830      2.00000
     67       4.2830      2.00000
     68       4.2830      2.00000
     69       4.5464      2.00000
     70       4.5464      2.00000
     71       4.5464      2.00000
     72       4.5464      2.00000
     73       4.8935      2.00000
     74       4.8935      2.00000
     75       4.8935      2.00000
     76       4.8935      2.00000
     77       5.4409      2.00000
     78       5.4409      2.00000
     79       5.4409      2.00000
     80       5.4409      2.00000
     81       7.3730      1.25629
     82       7.3730      1.25628
     83       7.3730      1.25625
     84       7.3730      1.25624
     85       7.4861      0.36359
     86       7.4861      0.36358
     87       7.4861      0.36358
     88       7.4861      0.36356
     89       7.5296      0.13431
     90       7.5296      0.13431
     91       7.5296      0.13430
     92       7.5296      0.13429
     93       7.5543      0.04579
     94       7.5543      0.04578
     95       7.5543      0.04578
     96       7.5543      0.04577
     97       7.6240     -0.06544
     98       7.6240     -0.06544
     99       7.6240     -0.06544
    100       7.6241     -0.06549
    101       7.6571     -0.07039
    102       7.6572     -0.07038
    103       7.6572     -0.07037
    104       7.6622     -0.06962

 k-point    16 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4946      2.00000
      2     -27.4946      2.00000
      3     -27.4595      2.00000
      4     -27.4595      2.00000
      5     -27.4443      2.00000
      6     -27.4443      2.00000
      7     -27.4310      2.00000
      8     -27.4310      2.00000
      9     -10.9611      2.00000
     10     -10.9611      2.00000
     11     -10.7972      2.00000
     12     -10.7972      2.00000
     13     -10.7249      2.00000
     14     -10.7249      2.00000
     15     -10.4944      2.00000
     16     -10.4944      2.00000
     17     -10.3266      2.00000
     18     -10.3266      2.00000
     19     -10.2824      2.00000
     20     -10.2824      2.00000
     21     -10.2398      2.00000
     22     -10.2398      2.00000
     23     -10.2120      2.00000
     24     -10.2120      2.00000
     25     -10.1627      2.00000
     26     -10.1627      2.00000
     27     -10.1577      2.00000
     28     -10.1577      2.00000
     29     -10.1371      2.00000
     30     -10.1371      2.00000
     31     -10.1112      2.00000
     32     -10.1112      2.00000
     33      -6.1477      2.00000
     34      -6.1477      2.00000
     35      -5.3564      2.00000
     36      -5.3564      2.00000
     37      -5.1251      2.00000
     38      -5.1251      2.00000
     39      -4.9345      2.00000
     40      -4.9345      2.00000
     41      -4.7695      2.00000
     42      -4.7695      2.00000
     43      -4.5646      2.00000
     44      -4.5646      2.00000
     45       1.8685      2.00000
     46       1.8685      2.00000
     47       2.4949      2.00000
     48       2.4949      2.00000
     49       2.8905      2.00000
     50       2.8905      2.00000
     51       3.1427      2.00000
     52       3.1427      2.00000
     53       3.1556      2.00000
     54       3.1556      2.00000
     55       3.5708      2.00000
     56       3.5708      2.00000
     57       3.6120      2.00000
     58       3.6120      2.00000
     59       3.6884      2.00000
     60       3.6884      2.00000
     61       3.8393      2.00000
     62       3.8393      2.00000
     63       4.0244      2.00000
     64       4.0244      2.00000
     65       4.3292      2.00000
     66       4.3292      2.00000
     67       4.3546      2.00000
     68       4.3546      2.00000
     69       4.5150      2.00000
     70       4.5150      2.00000
     71       4.7024      2.00000
     72       4.7024      2.00000
     73       4.8896      2.00000
     74       4.8896      2.00000
     75       5.2798      2.00000
     76       5.2798      2.00000
     77       5.3456      2.00000
     78       5.3456      2.00000
     79       5.5582      2.00000
     80       5.5582      2.00000
     81       6.8232      2.00032
     82       6.8232      2.00032
     83       7.3551      1.39773
     84       7.3551      1.39770
     85       7.4176      0.88220
     86       7.4176      0.88217
     87       7.4869      0.35828
     88       7.4869      0.35828
     89       7.5313      0.12696
     90       7.5313      0.12695
     91       7.5485      0.06390
     92       7.5485      0.06390
     93       7.5669      0.01170
     94       7.5669      0.01169
     95       7.5784     -0.01317
     96       7.5784     -0.01317
     97       7.5891     -0.03162
     98       7.5891     -0.03162
     99       7.5968     -0.04246
    100       7.5968     -0.04246
    101       7.6008     -0.04719
    102       7.6008     -0.04719
    103       7.6485     -0.07092
    104       7.6485     -0.07092

 k-point    17 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4901      2.00000
      2     -27.4901      2.00000
      3     -27.4556      2.00000
      4     -27.4556      2.00000
      5     -27.4403      2.00000
      6     -27.4403      2.00000
      7     -27.4278      2.00000
      8     -27.4278      2.00000
      9     -10.9161      2.00000
     10     -10.9161      2.00000
     11     -10.7592      2.00000
     12     -10.7592      2.00000
     13     -10.7070      2.00000
     14     -10.7070      2.00000
     15     -10.4984      2.00000
     16     -10.4984      2.00000
     17     -10.3822      2.00000
     18     -10.3822      2.00000
     19     -10.3333      2.00000
     20     -10.3333      2.00000
     21     -10.2647      2.00000
     22     -10.2647      2.00000
     23     -10.2401      2.00000
     24     -10.2401      2.00000
     25     -10.2195      2.00000
     26     -10.2195      2.00000
     27     -10.2082      2.00000
     28     -10.2082      2.00000
     29     -10.1749      2.00000
     30     -10.1749      2.00000
     31     -10.1444      2.00000
     32     -10.1444      2.00000
     33      -5.9751      2.00000
     34      -5.9751      2.00000
     35      -5.2800      2.00000
     36      -5.2800      2.00000
     37      -5.0764      2.00000
     38      -5.0764      2.00000
     39      -4.9792      2.00000
     40      -4.9792      2.00000
     41      -4.8666      2.00000
     42      -4.8666      2.00000
     43      -4.6462      2.00000
     44      -4.6462      2.00000
     45       2.0841      2.00000
     46       2.0841      2.00000
     47       2.4580      2.00000
     48       2.4580      2.00000
     49       2.9294      2.00000
     50       2.9294      2.00000
     51       3.0829      2.00000
     52       3.0829      2.00000
     53       3.2689      2.00000
     54       3.2689      2.00000
     55       3.3833      2.00000
     56       3.3833      2.00000
     57       3.5409      2.00000
     58       3.5409      2.00000
     59       3.6729      2.00000
     60       3.6729      2.00000
     61       3.9886      2.00000
     62       3.9886      2.00000
     63       3.9964      2.00000
     64       3.9965      2.00000
     65       4.0914      2.00000
     66       4.0914      2.00000
     67       4.3877      2.00000
     68       4.3877      2.00000
     69       4.5105      2.00000
     70       4.5105      2.00000
     71       4.6142      2.00000
     72       4.6142      2.00000
     73       4.9005      2.00000
     74       4.9005      2.00000
     75       5.0162      2.00000
     76       5.0162      2.00000
     77       5.4462      2.00000
     78       5.4462      2.00000
     79       5.5428      2.00000
     80       5.5428      2.00000
     81       6.9823      2.01115
     82       6.9823      2.01115
     83       7.3861      1.14818
     84       7.3861      1.14817
     85       7.4339      0.74739
     86       7.4339      0.74738
     87       7.4702      0.46952
     88       7.4702      0.46951
     89       7.5266      0.14696
     90       7.5266      0.14696
     91       7.5345      0.11433
     92       7.5345      0.11433
     93       7.5650      0.01653
     94       7.5650      0.01653
     95       7.5728     -0.00171
     96       7.5728     -0.00171
     97       7.5764     -0.00920
     98       7.5764     -0.00920
     99       7.5948     -0.03982
    100       7.5948     -0.03982
    101       7.6022     -0.04875
    102       7.6022     -0.04876
    103       7.6452     -0.07082
    104       7.6452     -0.07082

 k-point    18 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4788      2.00000
      2     -27.4788      2.00000
      3     -27.4463      2.00000
      4     -27.4463      2.00000
      5     -27.4302      2.00000
      6     -27.4302      2.00000
      7     -27.4205      2.00000
      8     -27.4205      2.00000
      9     -10.7983      2.00000
     10     -10.7983      2.00000
     11     -10.7439      2.00000
     12     -10.7439      2.00000
     13     -10.6727      2.00000
     14     -10.6727      2.00000
     15     -10.5973      2.00000
     16     -10.5973      2.00000
     17     -10.5173      2.00000
     18     -10.5173      2.00000
     19     -10.4852      2.00000
     20     -10.4852      2.00000
     21     -10.3711      2.00000
     22     -10.3711      2.00000
     23     -10.3356      2.00000
     24     -10.3356      2.00000
     25     -10.2632      2.00000
     26     -10.2632      2.00000
     27     -10.2304      2.00000
     28     -10.2304      2.00000
     29     -10.2079      2.00000
     30     -10.2079      2.00000
     31     -10.1286      2.00000
     32     -10.1286      2.00000
     33      -5.6010      2.00000
     34      -5.6010      2.00000
     35      -5.2690      2.00000
     36      -5.2690      2.00000
     37      -5.1221      2.00000
     38      -5.1221      2.00000
     39      -5.0220      2.00000
     40      -5.0220      2.00000
     41      -4.8700      2.00000
     42      -4.8700      2.00000
     43      -4.8200      2.00000
     44      -4.8200      2.00000
     45       2.4123      2.00000
     46       2.4123      2.00000
     47       2.6215      2.00000
     48       2.6215      2.00000
     49       2.8099      2.00000
     50       2.8099      2.00000
     51       2.8844      2.00000
     52       2.8844      2.00000
     53       3.1046      2.00000
     54       3.1046      2.00000
     55       3.2961      2.00000
     56       3.2961      2.00000
     57       3.5193      2.00000
     58       3.5193      2.00000
     59       3.7830      2.00000
     60       3.7830      2.00000
     61       3.8708      2.00000
     62       3.8708      2.00000
     63       3.9235      2.00000
     64       3.9235      2.00000
     65       4.1821      2.00000
     66       4.1821      2.00000
     67       4.3573      2.00000
     68       4.3573      2.00000
     69       4.4472      2.00000
     70       4.4472      2.00000
     71       4.6216      2.00000
     72       4.6216      2.00000
     73       4.6469      2.00000
     74       4.6469      2.00000
     75       5.0128      2.00000
     76       5.0128      2.00000
     77       5.2206      2.00000
     78       5.2206      2.00000
     79       5.4823      2.00000
     80       5.4823      2.00000
     81       7.2588      1.93596
     82       7.2588      1.93596
     83       7.4269      0.80451
     84       7.4269      0.80450
     85       7.4548      0.58198
     86       7.4548      0.58198
     87       7.4723      0.45513
     88       7.4723      0.45511
     89       7.4975      0.29468
     90       7.4975      0.29467
     91       7.5168      0.19181
     92       7.5168      0.19181
     93       7.5444      0.07755
     94       7.5444      0.07755
     95       7.5459      0.07253
     96       7.5459      0.07253
     97       7.5874     -0.02911
     98       7.5874     -0.02911
     99       7.6063     -0.05294
    100       7.6063     -0.05294
    101       7.6161     -0.06088
    102       7.6161     -0.06088
    103       7.6482     -0.07091
    104       7.6482     -0.07091

 k-point    19 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4676      2.00000
      2     -27.4676      2.00000
      3     -27.4368      2.00000
      4     -27.4368      2.00000
      5     -27.4192      2.00000
      6     -27.4192      2.00000
      7     -27.4137      2.00000
      8     -27.4137      2.00000
      9     -10.9517      2.00000
     10     -10.9517      2.00000
     11     -10.7328      2.00000
     12     -10.7328      2.00000
     13     -10.7110      2.00000
     14     -10.7110      2.00000
     15     -10.6576      2.00000
     16     -10.6576      2.00000
     17     -10.5754      2.00000
     18     -10.5754      2.00000
     19     -10.5049      2.00000
     20     -10.5049      2.00000
     21     -10.4530      2.00000
     22     -10.4530      2.00000
     23     -10.3568      2.00000
     24     -10.3568      2.00000
     25     -10.2627      2.00000
     26     -10.2627      2.00000
     27     -10.2394      2.00000
     28     -10.2394      2.00000
     29     -10.2057      2.00000
     30     -10.2057      2.00000
     31     -10.1125      2.00000
     32     -10.1125      2.00000
     33      -5.5985      2.00000
     34      -5.5985      2.00000
     35      -5.2659      2.00000
     36      -5.2659      2.00000
     37      -5.1464      2.00000
     38      -5.1464      2.00000
     39      -5.0672      2.00000
     40      -5.0672      2.00000
     41      -4.8007      2.00000
     42      -4.8007      2.00000
     43      -4.7713      2.00000
     44      -4.7713      2.00000
     45       2.3855      2.00000
     46       2.3855      2.00000
     47       2.4890      2.00000
     48       2.4890      2.00000
     49       2.6034      2.00000
     50       2.6034      2.00000
     51       2.9182      2.00000
     52       2.9182      2.00000
     53       3.0680      2.00000
     54       3.0680      2.00000
     55       3.3408      2.00000
     56       3.3408      2.00000
     57       3.6110      2.00000
     58       3.6110      2.00000
     59       3.7106      2.00000
     60       3.7106      2.00000
     61       3.8892      2.00000
     62       3.8892      2.00000
     63       4.0669      2.00000
     64       4.0669      2.00000
     65       4.1579      2.00000
     66       4.1579      2.00000
     67       4.3050      2.00000
     68       4.3050      2.00000
     69       4.4382      2.00000
     70       4.4382      2.00000
     71       4.6934      2.00000
     72       4.6934      2.00000
     73       4.7453      2.00000
     74       4.7453      2.00000
     75       4.9175      2.00000
     76       4.9175      2.00000
     77       4.9604      2.00000
     78       4.9604      2.00000
     79       5.3164      2.00000
     80       5.3164      2.00000
     81       7.4007      1.02514
     82       7.4007      1.02512
     83       7.4262      0.81066
     84       7.4262      0.81065
     85       7.4524      0.60029
     86       7.4524      0.60026
     87       7.4677      0.48716
     88       7.4677      0.48716
     89       7.4989      0.28655
     90       7.4989      0.28654
     91       7.5253      0.15244
     92       7.5253      0.15243
     93       7.5340      0.11605
     94       7.5340      0.11605
     95       7.5412      0.08875
     96       7.5412      0.08874
     97       7.6085     -0.05494
     98       7.6085     -0.05494
     99       7.6209     -0.06383
    100       7.6209     -0.06383
    101       7.6404     -0.07038
    102       7.6405     -0.07038
    103       7.6676     -0.06847
    104       7.6683     -0.06830

 k-point    20 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4629      2.00000
      2     -27.4629      2.00000
      3     -27.4327      2.00000
      4     -27.4327      2.00000
      5     -27.4137      2.00000
      6     -27.4137      2.00000
      7     -27.4119      2.00000
      8     -27.4119      2.00000
      9     -11.0421      2.00000
     10     -11.0421      2.00000
     11     -10.7960      2.00000
     12     -10.7960      2.00000
     13     -10.7819      2.00000
     14     -10.7819      2.00000
     15     -10.6265      2.00000
     16     -10.6265      2.00000
     17     -10.5929      2.00000
     18     -10.5929      2.00000
     19     -10.4571      2.00000
     20     -10.4571      2.00000
     21     -10.4097      2.00000
     22     -10.4097      2.00000
     23     -10.3457      2.00000
     24     -10.3457      2.00000
     25     -10.3225      2.00000
     26     -10.3225      2.00000
     27     -10.2302      2.00000
     28     -10.2302      2.00000
     29     -10.2002      2.00000
     30     -10.2002      2.00000
     31     -10.1058      2.00000
     32     -10.1058      2.00000
     33      -5.7030      2.00000
     34      -5.7030      2.00000
     35      -5.2844      2.00000
     36      -5.2844      2.00000
     37      -5.2485      2.00000
     38      -5.2485      2.00000
     39      -4.8443      2.00000
     40      -4.8443      2.00000
     41      -4.8249      2.00000
     42      -4.8248      2.00000
     43      -4.7379      2.00000
     44      -4.7379      2.00000
     45       2.2385      2.00000
     46       2.2385      2.00000
     47       2.4379      2.00000
     48       2.4379      2.00000
     49       2.6026      2.00000
     50       2.6026      2.00000
     51       2.7688      2.00000
     52       2.7688      2.00000
     53       3.0791      2.00000
     54       3.0791      2.00000
     55       3.5334      2.00000
     56       3.5334      2.00000
     57       3.5806      2.00000
     58       3.5806      2.00000
     59       3.7196      2.00000
     60       3.7196      2.00000
     61       3.9563      2.00000
     62       3.9563      2.00000
     63       4.0607      2.00000
     64       4.0607      2.00000
     65       4.2044      2.00000
     66       4.2044      2.00000
     67       4.3307      2.00000
     68       4.3308      2.00000
     69       4.4592      2.00000
     70       4.4592      2.00000
     71       4.5269      2.00000
     72       4.5269      2.00000
     73       4.8689      2.00000
     74       4.8689      2.00000
     75       4.8752      2.00000
     76       4.8752      2.00000
     77       4.9917      2.00000
     78       4.9917      2.00000
     79       5.1826      2.00000
     80       5.1826      2.00000
     81       7.3991      1.03807
     82       7.3991      1.03804
     83       7.4048      0.99030
     84       7.4048      0.99029
     85       7.4622      0.52750
     86       7.4622      0.52750
     87       7.4874      0.35545
     88       7.4874      0.35542
     89       7.5124      0.21364
     90       7.5124      0.21362
     91       7.5185      0.18366
     92       7.5185      0.18364
     93       7.5371      0.10419
     94       7.5371      0.10418
     95       7.5450      0.07545
     96       7.5450      0.07544
     97       7.6216     -0.06424
     98       7.6216     -0.06424
     99       7.6401     -0.07033
    100       7.6402     -0.07034
    101       7.6448     -0.07080
    102       7.6448     -0.07081
    103       7.6793     -0.06506
    104       7.6834     -0.06363

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4893      2.00000
      2     -27.4893      2.00000
      3     -27.4637      2.00000
      4     -27.4637      2.00000
      5     -27.4438      2.00000
      6     -27.4438      2.00000
      7     -27.4323      2.00000
      8     -27.4323      2.00000
      9     -10.9172      2.00000
     10     -10.9172      2.00000
     11     -10.7983      2.00000
     12     -10.7983      2.00000
     13     -10.7020      2.00000
     14     -10.7020      2.00000
     15     -10.4934      2.00000
     16     -10.4933      2.00000
     17     -10.3698      2.00000
     18     -10.3698      2.00000
     19     -10.2837      2.00000
     20     -10.2837      2.00000
     21     -10.2480      2.00000
     22     -10.2480      2.00000
     23     -10.2264      2.00000
     24     -10.2264      2.00000
     25     -10.1683      2.00000
     26     -10.1683      2.00000
     27     -10.1604      2.00000
     28     -10.1604      2.00000
     29     -10.1495      2.00000
     30     -10.1495      2.00000
     31     -10.1149      2.00000
     32     -10.1149      2.00000
     33      -5.9823      2.00000
     34      -5.9823      2.00000
     35      -5.3409      2.00000
     36      -5.3409      2.00000
     37      -5.1691      2.00000
     38      -5.1691      2.00000
     39      -5.0217      2.00000
     40      -5.0217      2.00000
     41      -4.7734      2.00000
     42      -4.7734      2.00000
     43      -4.6205      2.00000
     44      -4.6205      2.00000
     45       2.0147      2.00000
     46       2.0147      2.00000
     47       2.5655      2.00000
     48       2.5655      2.00000
     49       2.9711      2.00000
     50       2.9711      2.00000
     51       3.1360      2.00000
     52       3.1360      2.00000
     53       3.2658      2.00000
     54       3.2658      2.00000
     55       3.2930      2.00000
     56       3.2930      2.00000
     57       3.4719      2.00000
     58       3.4719      2.00000
     59       3.6130      2.00000
     60       3.6130      2.00000
     61       3.8579      2.00000
     62       3.8579      2.00000
     63       3.9182      2.00000
     64       3.9182      2.00000
     65       4.2465      2.00000
     66       4.2465      2.00000
     67       4.4804      2.00000
     68       4.4804      2.00000
     69       4.6647      2.00000
     70       4.6647      2.00000
     71       4.6833      2.00000
     72       4.6833      2.00000
     73       4.9201      2.00000
     74       4.9201      2.00000
     75       5.1504      2.00000
     76       5.1504      2.00000
     77       5.2848      2.00000
     78       5.2848      2.00000
     79       5.6867      2.00000
     80       5.6867      2.00000
     81       6.9874      2.01218
     82       6.9874      2.01218
     83       7.3601      1.35876
     84       7.3601      1.35874
     85       7.4235      0.83270
     86       7.4235      0.83265
     87       7.4809      0.39709
     88       7.4809      0.39708
     89       7.5185      0.18384
     90       7.5185      0.18382
     91       7.5435      0.08081
     92       7.5435      0.08080
     93       7.5580      0.03506
     94       7.5580      0.03506
     95       7.5807     -0.01754
     96       7.5807     -0.01754
     97       7.5926     -0.03684
     98       7.5926     -0.03684
     99       7.5980     -0.04388
    100       7.5980     -0.04388
    101       7.6117     -0.05763
    102       7.6117     -0.05763
    103       7.6500     -0.07090
    104       7.6500     -0.07090

 k-point    22 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4849      2.00000
      2     -27.4849      2.00000
      3     -27.4600      2.00000
      4     -27.4600      2.00000
      5     -27.4397      2.00000
      6     -27.4397      2.00000
      7     -27.4291      2.00000
      8     -27.4291      2.00000
      9     -10.8763      2.00000
     10     -10.8763      2.00000
     11     -10.7629      2.00000
     12     -10.7629      2.00000
     13     -10.6894      2.00000
     14     -10.6894      2.00000
     15     -10.4872      2.00000
     16     -10.4872      2.00000
     17     -10.4203      2.00000
     18     -10.4203      2.00000
     19     -10.3265      2.00000
     20     -10.3265      2.00000
     21     -10.2709      2.00000
     22     -10.2709      2.00000
     23     -10.2346      2.00000
     24     -10.2346      2.00000
     25     -10.2304      2.00000
     26     -10.2304      2.00000
     27     -10.2173      2.00000
     28     -10.2173      2.00000
     29     -10.1876      2.00000
     30     -10.1876      2.00000
     31     -10.1634      2.00000
     32     -10.1634      2.00000
     33      -5.8373      2.00000
     34      -5.8373      2.00000
     35      -5.2747      2.00000
     36      -5.2747      2.00000
     37      -5.1357      2.00000
     38      -5.1357      2.00000
     39      -5.0189      2.00000
     40      -5.0189      2.00000
     41      -4.8501      2.00000
     42      -4.8501      2.00000
     43      -4.7061      2.00000
     44      -4.7061      2.00000
     45       2.1518      2.00000
     46       2.1518      2.00000
     47       2.5146      2.00000
     48       2.5146      2.00000
     49       2.9613      2.00000
     50       2.9613      2.00000
     51       3.0519      2.00000
     52       3.0519      2.00000
     53       3.1438      2.00000
     54       3.1438      2.00000
     55       3.3744      2.00000
     56       3.3744      2.00000
     57       3.5269      2.00000
     58       3.5269      2.00000
     59       3.5906      2.00000
     60       3.5906      2.00000
     61       3.8238      2.00000
     62       3.8238      2.00000
     63       3.9929      2.00000
     64       3.9929      2.00000
     65       4.1457      2.00000
     66       4.1457      2.00000
     67       4.4686      2.00000
     68       4.4686      2.00000
     69       4.5735      2.00000
     70       4.5735      2.00000
     71       4.7599      2.00000
     72       4.7599      2.00000
     73       4.8405      2.00000
     74       4.8405      2.00000
     75       5.0345      2.00000
     76       5.0345      2.00000
     77       5.3470      2.00000
     78       5.3470      2.00000
     79       5.6196      2.00000
     80       5.6196      2.00000
     81       7.1024      2.05473
     82       7.1024      2.05473
     83       7.3855      1.15311
     84       7.3855      1.15310
     85       7.4477      0.63720
     86       7.4477      0.63717
     87       7.4657      0.50188
     88       7.4657      0.50188
     89       7.5138      0.20655
     90       7.5138      0.20654
     91       7.5360      0.10821
     92       7.5360      0.10820
     93       7.5537      0.04748
     94       7.5537      0.04747
     95       7.5720      0.00010
     96       7.5720      0.00010
     97       7.5849     -0.02491
     98       7.5849     -0.02491
     99       7.6031     -0.04973
    100       7.6031     -0.04973
    101       7.6145     -0.05974
    102       7.6145     -0.05974
    103       7.6420     -0.07057
    104       7.6420     -0.07057

 k-point    23 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4739      2.00000
      2     -27.4739      2.00000
      3     -27.4506      2.00000
      4     -27.4506      2.00000
      5     -27.4297      2.00000
      6     -27.4297      2.00000
      7     -27.4215      2.00000
      8     -27.4215      2.00000
      9     -10.7758      2.00000
     10     -10.7757      2.00000
     11     -10.7373      2.00000
     12     -10.7373      2.00000
     13     -10.6793      2.00000
     14     -10.6793      2.00000
     15     -10.6076      2.00000
     16     -10.6076      2.00000
     17     -10.5097      2.00000
     18     -10.5097      2.00000
     19     -10.4477      2.00000
     20     -10.4477      2.00000
     21     -10.3876      2.00000
     22     -10.3876      2.00000
     23     -10.3381      2.00000
     24     -10.3381      2.00000
     25     -10.2717      2.00000
     26     -10.2717      2.00000
     27     -10.2381      2.00000
     28     -10.2381      2.00000
     29     -10.2113      2.00000
     30     -10.2113      2.00000
     31     -10.1569      2.00000
     32     -10.1569      2.00000
     33      -5.5427      2.00000
     34      -5.5427      2.00000
     35      -5.2769      2.00000
     36      -5.2769      2.00000
     37      -5.1024      2.00000
     38      -5.1024      2.00000
     39      -5.0192      2.00000
     40      -5.0192      2.00000
     41      -4.8974      2.00000
     42      -4.8974      2.00000
     43      -4.8491      2.00000
     44      -4.8491      2.00000
     45       2.3698      2.00000
     46       2.3698      2.00000
     47       2.4906      2.00000
     48       2.4906      2.00000
     49       2.6758      2.00000
     50       2.6758      2.00000
     51       2.9968      2.00000
     52       2.9968      2.00000
     53       3.1568      2.00000
     54       3.1568      2.00000
     55       3.3295      2.00000
     56       3.3295      2.00000
     57       3.5248      2.00000
     58       3.5248      2.00000
     59       3.6555      2.00000
     60       3.6555      2.00000
     61       3.8326      2.00000
     62       3.8326      2.00000
     63       3.9028      2.00000
     64       3.9028      2.00000
     65       4.1606      2.00000
     66       4.1606      2.00000
     67       4.4388      2.00000
     68       4.4388      2.00000
     69       4.5065      2.00000
     70       4.5065      2.00000
     71       4.6772      2.00000
     72       4.6772      2.00000
     73       4.7554      2.00000
     74       4.7554      2.00000
     75       5.0317      2.00000
     76       5.0317      2.00000
     77       5.2870      2.00000
     78       5.2870      2.00000
     79       5.4798      2.00000
     80       5.4798      2.00000
     81       7.2869      1.82511
     82       7.2869      1.82510
     83       7.4064      0.97633
     84       7.4064      0.97632
     85       7.4527      0.59829
     86       7.4527      0.59828
     87       7.4925      0.32378
     88       7.4925      0.32377
     89       7.5033      0.26140
     90       7.5033      0.26140
     91       7.5212      0.17116
     92       7.5212      0.17115
     93       7.5389      0.09723
     94       7.5389      0.09723
     95       7.5622      0.02374
     96       7.5622      0.02374
     97       7.5849     -0.02492
     98       7.5849     -0.02492
     99       7.6080     -0.05450
    100       7.6080     -0.05451
    101       7.6274     -0.06693
    102       7.6274     -0.06693
    103       7.6356     -0.06949
    104       7.6359     -0.06956

 k-point    24 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4629      2.00000
      2     -27.4629      2.00000
      3     -27.4409      2.00000
      4     -27.4409      2.00000
      5     -27.4189      2.00000
      6     -27.4189      2.00000
      7     -27.4144      2.00000
      8     -27.4144      2.00000
      9     -10.9240      2.00000
     10     -10.9240      2.00000
     11     -10.7790      2.00000
     12     -10.7790      2.00000
     13     -10.7384      2.00000
     14     -10.7384      2.00000
     15     -10.6278      2.00000
     16     -10.6278      2.00000
     17     -10.5545      2.00000
     18     -10.5545      2.00000
     19     -10.5004      2.00000
     20     -10.5004      2.00000
     21     -10.4426      2.00000
     22     -10.4426      2.00000
     23     -10.3320      2.00000
     24     -10.3320      2.00000
     25     -10.2767      2.00000
     26     -10.2767      2.00000
     27     -10.2488      2.00000
     28     -10.2488      2.00000
     29     -10.1995      2.00000
     30     -10.1995      2.00000
     31     -10.1442      2.00000
     32     -10.1441      2.00000
     33      -5.5383      2.00000
     34      -5.5383      2.00000
     35      -5.3246      2.00000
     36      -5.3246      2.00000
     37      -5.1698      2.00000
     38      -5.1698      2.00000
     39      -5.0229      2.00000
     40      -5.0229      2.00000
     41      -4.8392      2.00000
     42      -4.8392      2.00000
     43      -4.7389      2.00000
     44      -4.7389      2.00000
     45       2.2757      2.00000
     46       2.2757      2.00000
     47       2.4714      2.00000
     48       2.4714      2.00000
     49       2.7398      2.00000
     50       2.7398      2.00000
     51       2.8536      2.00000
     52       2.8536      2.00000
     53       3.0209      2.00000
     54       3.0209      2.00000
     55       3.2886      2.00000
     56       3.2886      2.00000
     57       3.4579      2.00000
     58       3.4579      2.00000
     59       3.6661      2.00000
     60       3.6661      2.00000
     61       3.9069      2.00000
     62       3.9069      2.00000
     63       3.9644      2.00000
     64       3.9644      2.00000
     65       4.2336      2.00000
     66       4.2336      2.00000
     67       4.3151      2.00000
     68       4.3151      2.00000
     69       4.5029      2.00000
     70       4.5029      2.00000
     71       4.6968      2.00000
     72       4.6968      2.00000
     73       4.7928      2.00000
     74       4.7928      2.00000
     75       4.9797      2.00000
     76       4.9797      2.00000
     77       5.1186      2.00000
     78       5.1186      2.00000
     79       5.4096      2.00000
     80       5.4096      2.00000
     81       7.3492      1.44200
     82       7.3492      1.44200
     83       7.4206      0.85715
     84       7.4206      0.85714
     85       7.4638      0.51543
     86       7.4638      0.51541
     87       7.4843      0.37474
     88       7.4843      0.37474
     89       7.5118      0.21679
     90       7.5118      0.21678
     91       7.5293      0.13550
     92       7.5293      0.13550
     93       7.5410      0.08953
     94       7.5410      0.08953
     95       7.5583      0.03412
     96       7.5583      0.03411
     97       7.6058     -0.05242
     98       7.6058     -0.05242
     99       7.6173     -0.06169
    100       7.6173     -0.06169
    101       7.6349     -0.06933
    102       7.6349     -0.06933
    103       7.6448     -0.07081
    104       7.6449     -0.07081

 k-point    25 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4584      2.00000
      2     -27.4584      2.00000
      3     -27.4369      2.00000
      4     -27.4369      2.00000
      5     -27.4135      2.00000
      6     -27.4135      2.00000
      7     -27.4124      2.00000
      8     -27.4124      2.00000
      9     -11.0091      2.00000
     10     -11.0091      2.00000
     11     -10.8474      2.00000
     12     -10.8474      2.00000
     13     -10.7866      2.00000
     14     -10.7866      2.00000
     15     -10.6592      2.00000
     16     -10.6592      2.00000
     17     -10.5328      2.00000
     18     -10.5328      2.00000
     19     -10.4620      2.00000
     20     -10.4620      2.00000
     21     -10.4132      2.00000
     22     -10.4132      2.00000
     23     -10.3187      2.00000
     24     -10.3187      2.00000
     25     -10.2980      2.00000
     26     -10.2980      2.00000
     27     -10.2545      2.00000
     28     -10.2545      2.00000
     29     -10.1959      2.00000
     30     -10.1959      2.00000
     31     -10.1370      2.00000
     32     -10.1370      2.00000
     33      -5.6163      2.00000
     34      -5.6163      2.00000
     35      -5.3576      2.00000
     36      -5.3576      2.00000
     37      -5.2601      2.00000
     38      -5.2601      2.00000
     39      -4.9158      2.00000
     40      -4.9158      2.00000
     41      -4.7604      2.00000
     42      -4.7604      2.00000
     43      -4.7210      2.00000
     44      -4.7210      2.00000
     45       2.2868      2.00000
     46       2.2868      2.00000
     47       2.4018      2.00000
     48       2.4018      2.00000
     49       2.6269      2.00000
     50       2.6269      2.00000
     51       2.8059      2.00000
     52       2.8059      2.00000
     53       3.0760      2.00000
     54       3.0760      2.00000
     55       3.2458      2.00000
     56       3.2458      2.00000
     57       3.3875      2.00000
     58       3.3875      2.00000
     59       3.7328      2.00000
     60       3.7328      2.00000
     61       3.9816      2.00000
     62       3.9816      2.00000
     63       3.9966      2.00000
     64       3.9966      2.00000
     65       4.2253      2.00000
     66       4.2253      2.00000
     67       4.3053      2.00000
     68       4.3053      2.00000
     69       4.5125      2.00000
     70       4.5125      2.00000
     71       4.6105      2.00000
     72       4.6105      2.00000
     73       4.8412      2.00000
     74       4.8412      2.00000
     75       4.9108      2.00000
     76       4.9108      2.00000
     77       5.1968      2.00000
     78       5.1968      2.00000
     79       5.3215      2.00000
     80       5.3215      2.00000
     81       7.3598      1.36164
     82       7.3598      1.36161
     83       7.3948      1.07504
     84       7.3948      1.07501
     85       7.4885      0.34872
     86       7.4885      0.34871
     87       7.4896      0.34190
     88       7.4896      0.34187
     89       7.5123      0.21397
     90       7.5123      0.21396
     91       7.5275      0.14304
     92       7.5275      0.14302
     93       7.5419      0.08626
     94       7.5419      0.08626
     95       7.5629      0.02177
     96       7.5629      0.02177
     97       7.6175     -0.06179
     98       7.6175     -0.06179
     99       7.6364     -0.06968
    100       7.6364     -0.06968
    101       7.6406     -0.07040
    102       7.6406     -0.07040
    103       7.6603     -0.06994
    104       7.6606     -0.06988

 k-point    26 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4783      2.00000
      2     -27.4783      2.00000
      3     -27.4746      2.00000
      4     -27.4746      2.00000
      5     -27.4421      2.00000
      6     -27.4421      2.00000
      7     -27.4347      2.00000
      8     -27.4347      2.00000
      9     -10.8753      2.00000
     10     -10.8753      2.00000
     11     -10.7930      2.00000
     12     -10.7930      2.00000
     13     -10.6151      2.00000
     14     -10.6151      2.00000
     15     -10.5680      2.00000
     16     -10.5680      2.00000
     17     -10.4366      2.00000
     18     -10.4366      2.00000
     19     -10.2652      2.00000
     20     -10.2652      2.00000
     21     -10.2513      2.00000
     22     -10.2513      2.00000
     23     -10.2001      2.00000
     24     -10.2001      2.00000
     25     -10.2000      2.00000
     26     -10.2000      2.00000
     27     -10.1838      2.00000
     28     -10.1838      2.00000
     29     -10.1464      2.00000
     30     -10.1464      2.00000
     31     -10.1216      2.00000
     32     -10.1216      2.00000
     33      -5.6595      2.00000
     34      -5.6595      2.00000
     35      -5.5325      2.00000
     36      -5.5325      2.00000
     37      -5.1877      2.00000
     38      -5.1877      2.00000
     39      -5.0750      2.00000
     40      -5.0750      2.00000
     41      -4.7966      2.00000
     42      -4.7966      2.00000
     43      -4.6668      2.00000
     44      -4.6668      2.00000
     45       2.3250      2.00000
     46       2.3250      2.00000
     47       2.4966      2.00000
     48       2.4966      2.00000
     49       2.8060      2.00000
     50       2.8060      2.00000
     51       3.2330      2.00000
     52       3.2330      2.00000
     53       3.3173      2.00000
     54       3.3173      2.00000
     55       3.3428      2.00000
     56       3.3428      2.00000
     57       3.4018      2.00000
     58       3.4018      2.00000
     59       3.5601      2.00000
     60       3.5601      2.00000
     61       3.7538      2.00000
     62       3.7538      2.00000
     63       3.8559      2.00000
     64       3.8560      2.00000
     65       4.1966      2.00000
     66       4.1966      2.00000
     67       4.2416      2.00000
     68       4.2416      2.00000
     69       4.6549      2.00000
     70       4.6549      2.00000
     71       4.7727      2.00000
     72       4.7727      2.00000
     73       5.0263      2.00000
     74       5.0263      2.00000
     75       5.2743      2.00000
     76       5.2743      2.00000
     77       5.3926      2.00000
     78       5.3926      2.00000
     79       5.5300      2.00000
     80       5.5300      2.00000
     81       7.1779      2.06770
     82       7.1779      2.06770
     83       7.3517      1.42348
     84       7.3517      1.42348
     85       7.4634      0.51824
     86       7.4634      0.51823
     87       7.4636      0.51711
     88       7.4636      0.51711
     89       7.4912      0.33185
     90       7.4912      0.33184
     91       7.5147      0.20207
     92       7.5147      0.20206
     93       7.5755     -0.00734
     94       7.5755     -0.00734
     95       7.5774     -0.01124
     96       7.5774     -0.01124
     97       7.5943     -0.03921
     98       7.5943     -0.03921
     99       7.5955     -0.04079
    100       7.5955     -0.04080
    101       7.6184     -0.06236
    102       7.6184     -0.06236
    103       7.6639     -0.06929
    104       7.6639     -0.06929

 k-point    27 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4741      2.00000
      2     -27.4741      2.00000
      3     -27.4706      2.00000
      4     -27.4706      2.00000
      5     -27.4382      2.00000
      6     -27.4382      2.00000
      7     -27.4314      2.00000
      8     -27.4314      2.00000
      9     -10.8371      2.00000
     10     -10.8371      2.00000
     11     -10.7643      2.00000
     12     -10.7643      2.00000
     13     -10.6069      2.00000
     14     -10.6069      2.00000
     15     -10.5805      2.00000
     16     -10.5805      2.00000
     17     -10.4262      2.00000
     18     -10.4262      2.00000
     19     -10.3063      2.00000
     20     -10.3063      2.00000
     21     -10.2761      2.00000
     22     -10.2761      2.00000
     23     -10.2629      2.00000
     24     -10.2629      2.00000
     25     -10.2333      2.00000
     26     -10.2333      2.00000
     27     -10.2074      2.00000
     28     -10.2074      2.00000
     29     -10.1972      2.00000
     30     -10.1972      2.00000
     31     -10.1874      2.00000
     32     -10.1874      2.00000
     33      -5.5810      2.00000
     34      -5.5810      2.00000
     35      -5.4421      2.00000
     36      -5.4421      2.00000
     37      -5.1289      2.00000
     38      -5.1289      2.00000
     39      -5.0522      2.00000
     40      -5.0522      2.00000
     41      -4.8728      2.00000
     42      -4.8728      2.00000
     43      -4.7455      2.00000
     44      -4.7455      2.00000
     45       2.3097      2.00000
     46       2.3097      2.00000
     47       2.4924      2.00000
     48       2.4925      2.00000
     49       2.7846      2.00000
     50       2.7846      2.00000
     51       3.0491      2.00000
     52       3.0491      2.00000
     53       3.2788      2.00000
     54       3.2788      2.00000
     55       3.3965      2.00000
     56       3.3965      2.00000
     57       3.4173      2.00000
     58       3.4173      2.00000
     59       3.5629      2.00000
     60       3.5629      2.00000
     61       3.8498      2.00000
     62       3.8498      2.00000
     63       3.8575      2.00000
     64       3.8575      2.00000
     65       3.9995      2.00000
     66       3.9995      2.00000
     67       4.4905      2.00000
     68       4.4905      2.00000
     69       4.7854      2.00000
     70       4.7854      2.00000
     71       4.8490      2.00000
     72       4.8490      2.00000
     73       4.8588      2.00000
     74       4.8588      2.00000
     75       5.0257      2.00000
     76       5.0257      2.00000
     77       5.3268      2.00000
     78       5.3268      2.00000
     79       5.5968      2.00000
     80       5.5968      2.00000
     81       7.2318      2.00730
     82       7.2318      2.00730
     83       7.3917      1.10074
     84       7.3917      1.10073
     85       7.4584      0.55540
     86       7.4584      0.55539
     87       7.4669      0.49295
     88       7.4669      0.49295
     89       7.4912      0.33195
     90       7.4912      0.33194
     91       7.5185      0.18391
     92       7.5185      0.18391
     93       7.5593      0.03149
     94       7.5593      0.03149
     95       7.5787     -0.01385
     96       7.5787     -0.01385
     97       7.5958     -0.04115
     98       7.5958     -0.04115
     99       7.5972     -0.04288
    100       7.5972     -0.04288
    101       7.6183     -0.06229
    102       7.6183     -0.06229
    103       7.6414     -0.07049
    104       7.6414     -0.07049

 k-point    28 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4634      2.00000
      2     -27.4634      2.00000
      3     -27.4607      2.00000
      4     -27.4607      2.00000
      5     -27.4284      2.00000
      6     -27.4284      2.00000
      7     -27.4232      2.00000
      8     -27.4232      2.00000
      9     -10.7468      2.00000
     10     -10.7468      2.00000
     11     -10.7338      2.00000
     12     -10.7338      2.00000
     13     -10.6681      2.00000
     14     -10.6681      2.00000
     15     -10.6516      2.00000
     16     -10.6516      2.00000
     17     -10.4417      2.00000
     18     -10.4417      2.00000
     19     -10.4316      2.00000
     20     -10.4316      2.00000
     21     -10.3842      2.00000
     22     -10.3842      2.00000
     23     -10.3801      2.00000
     24     -10.3801      2.00000
     25     -10.2931      2.00000
     26     -10.2931      2.00000
     27     -10.2528      2.00000
     28     -10.2528      2.00000
     29     -10.2089      2.00000
     30     -10.2089      2.00000
     31     -10.1776      2.00000
     32     -10.1776      2.00000
     33      -5.4624      2.00000
     34      -5.4624      2.00000
     35      -5.3055      2.00000
     36      -5.3055      2.00000
     37      -5.0827      2.00000
     38      -5.0827      2.00000
     39      -5.0101      2.00000
     40      -5.0101      2.00000
     41      -4.9269      2.00000
     42      -4.9269      2.00000
     43      -4.8838      2.00000
     44      -4.8838      2.00000
     45       2.2851      2.00000
     46       2.2851      2.00000
     47       2.4313      2.00000
     48       2.4313      2.00000
     49       2.6553      2.00000
     50       2.6553      2.00000
     51       2.9937      2.00000
     52       2.9937      2.00000
     53       3.1512      2.00000
     54       3.1512      2.00000
     55       3.3619      2.00000
     56       3.3619      2.00000
     57       3.4689      2.00000
     58       3.4689      2.00000
     59       3.6276      2.00000
     60       3.6276      2.00000
     61       3.8110      2.00000
     62       3.8110      2.00000
     63       3.8717      2.00000
     64       3.8717      2.00000
     65       4.1686      2.00000
     66       4.1686      2.00000
     67       4.5011      2.00000
     68       4.5011      2.00000
     69       4.5807      2.00000
     70       4.5807      2.00000
     71       4.8234      2.00000
     72       4.8234      2.00000
     73       4.8872      2.00000
     74       4.8872      2.00000
     75       4.9562      2.00000
     76       4.9562      2.00000
     77       5.1601      2.00000
     78       5.1601      2.00000
     79       5.6186      2.00000
     80       5.6186      2.00000
     81       7.2944      1.78865
     82       7.2944      1.78865
     83       7.4392      0.70454
     84       7.4392      0.70454
     85       7.4441      0.66532
     86       7.4441      0.66531
     87       7.4708      0.46560
     88       7.4708      0.46559
     89       7.5222      0.16667
     90       7.5222      0.16667
     91       7.5227      0.16414
     92       7.5227      0.16414
     93       7.5457      0.07318
     94       7.5457      0.07318
     95       7.5810     -0.01806
     96       7.5810     -0.01806
     97       7.5868     -0.02808
     98       7.5868     -0.02808
     99       7.5911     -0.03462
    100       7.5911     -0.03462
    101       7.6236     -0.06523
    102       7.6236     -0.06523
    103       7.6257     -0.06623
    104       7.6257     -0.06623

 k-point    29 :       0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4526      2.00000
      2     -27.4526      2.00000
      3     -27.4511      2.00000
      4     -27.4511      2.00000
      5     -27.4183      2.00000
      6     -27.4183      2.00000
      7     -27.4154      2.00000
      8     -27.4154      2.00000
      9     -10.8701      2.00000
     10     -10.8701      2.00000
     11     -10.8484      2.00000
     12     -10.8484      2.00000
     13     -10.7065      2.00000
     14     -10.7065      2.00000
     15     -10.6918      2.00000
     16     -10.6918      2.00000
     17     -10.5164      2.00000
     18     -10.5164      2.00000
     19     -10.4810      2.00000
     20     -10.4810      2.00000
     21     -10.3746      2.00000
     22     -10.3746      2.00000
     23     -10.3643      2.00000
     24     -10.3643      2.00000
     25     -10.2850      2.00000
     26     -10.2850      2.00000
     27     -10.2699      2.00000
     28     -10.2699      2.00000
     29     -10.1905      2.00000
     30     -10.1905      2.00000
     31     -10.1742      2.00000
     32     -10.1742      2.00000
     33      -5.4503      2.00000
     34      -5.4503      2.00000
     35      -5.3923      2.00000
     36      -5.3923      2.00000
     37      -5.1281      2.00000
     38      -5.1281      2.00000
     39      -5.1064      2.00000
     40      -5.1064      2.00000
     41      -4.7851      2.00000
     42      -4.7851      2.00000
     43      -4.7549      2.00000
     44      -4.7549      2.00000
     45       2.3387      2.00000
     46       2.3387      2.00000
     47       2.3411      2.00000
     48       2.3411      2.00000
     49       2.5699      2.00000
     50       2.5699      2.00000
     51       2.9390      2.00000
     52       2.9390      2.00000
     53       3.1239      2.00000
     54       3.1239      2.00000
     55       3.2443      2.00000
     56       3.2443      2.00000
     57       3.3405      2.00000
     58       3.3405      2.00000
     59       3.6182      2.00000
     60       3.6182      2.00000
     61       3.8897      2.00000
     62       3.8897      2.00000
     63       3.9036      2.00000
     64       3.9036      2.00000
     65       4.2906      2.00000
     66       4.2906      2.00000
     67       4.4133      2.00000
     68       4.4133      2.00000
     69       4.4379      2.00000
     70       4.4379      2.00000
     71       4.6451      2.00000
     72       4.6451      2.00000
     73       4.9283      2.00000
     74       4.9283      2.00000
     75       4.9382      2.00000
     76       4.9382      2.00000
     77       5.2232      2.00000
     78       5.2232      2.00000
     79       5.5860      2.00000
     80       5.5860      2.00000
     81       7.3163      1.66698
     82       7.3163      1.66697
     83       7.4203      0.85922
     84       7.4203      0.85922
     85       7.4780      0.41606
     86       7.4780      0.41606
     87       7.4815      0.39316
     88       7.4815      0.39316
     89       7.5249      0.15426
     90       7.5249      0.15426
     91       7.5309      0.12892
     92       7.5309      0.12891
     93       7.5544      0.04553
     94       7.5544      0.04552
     95       7.5602      0.02890
     96       7.5602      0.02890
     97       7.6031     -0.04966
     98       7.6031     -0.04968
     99       7.6064     -0.05304
    100       7.6066     -0.05321
    101       7.6367     -0.06974
    102       7.6373     -0.06986
    103       7.6464     -0.07088
    104       7.6507     -0.07088

 k-point    30 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4476      2.00000
      2     -27.4476      2.00000
      3     -27.4476      2.00000
      4     -27.4476      2.00000
      5     -27.4131      2.00000
      6     -27.4131      2.00000
      7     -27.4131      2.00000
      8     -27.4131      2.00000
      9     -10.9336      2.00000
     10     -10.9336      2.00000
     11     -10.9336      2.00000
     12     -10.9336      2.00000
     13     -10.7437      2.00000
     14     -10.7437      2.00000
     15     -10.7437      2.00000
     16     -10.7437      2.00000
     17     -10.4698      2.00000
     18     -10.4698      2.00000
     19     -10.4698      2.00000
     20     -10.4698      2.00000
     21     -10.3523      2.00000
     22     -10.3523      2.00000
     23     -10.3523      2.00000
     24     -10.3523      2.00000
     25     -10.2806      2.00000
     26     -10.2806      2.00000
     27     -10.2806      2.00000
     28     -10.2806      2.00000
     29     -10.1789      2.00000
     30     -10.1789      2.00000
     31     -10.1789      2.00000
     32     -10.1789      2.00000
     33      -5.4741      2.00000
     34      -5.4741      2.00000
     35      -5.4741      2.00000
     36      -5.4741      2.00000
     37      -5.1421      2.00000
     38      -5.1421      2.00000
     39      -5.1421      2.00000
     40      -5.1421      2.00000
     41      -4.6936      2.00000
     42      -4.6936      2.00000
     43      -4.6936      2.00000
     44      -4.6936      2.00000
     45       2.3185      2.00000
     46       2.3185      2.00000
     47       2.3185      2.00000
     48       2.3185      2.00000
     49       2.8372      2.00000
     50       2.8372      2.00000
     51       2.8372      2.00000
     52       2.8372      2.00000
     53       2.9648      2.00000
     54       2.9648      2.00000
     55       2.9648      2.00000
     56       2.9648      2.00000
     57       3.5382      2.00000
     58       3.5382      2.00000
     59       3.5382      2.00000
     60       3.5382      2.00000
     61       3.9562      2.00000
     62       3.9562      2.00000
     63       3.9562      2.00000
     64       3.9562      2.00000
     65       4.1959      2.00000
     66       4.1959      2.00000
     67       4.1959      2.00000
     68       4.1959      2.00000
     69       4.6125      2.00000
     70       4.6125      2.00000
     71       4.6125      2.00000
     72       4.6125      2.00000
     73       4.8884      2.00000
     74       4.8884      2.00000
     75       4.8884      2.00000
     76       4.8884      2.00000
     77       5.4477      2.00000
     78       5.4477      2.00000
     79       5.4477      2.00000
     80       5.4477      2.00000
     81       7.3670      1.30464
     82       7.3670      1.30463
     83       7.3670      1.30460
     84       7.3670      1.30459
     85       7.4897      0.34090
     86       7.4897      0.34088
     87       7.4897      0.34088
     88       7.4897      0.34086
     89       7.5255      0.15165
     90       7.5255      0.15164
     91       7.5255      0.15164
     92       7.5255      0.15162
     93       7.5566      0.03904
     94       7.5566      0.03904
     95       7.5566      0.03903
     96       7.5566      0.03903
     97       7.6238     -0.06534
     98       7.6238     -0.06534
     99       7.6238     -0.06534
    100       7.6238     -0.06535
    101       7.6578     -0.07030
    102       7.6580     -0.07027
    103       7.6581     -0.07027
    104       7.6582     -0.07025


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


 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
 23.273 -17.219   0.022   0.001  -0.000  -0.013  -0.001   0.000
-17.219   8.633  -0.011  -0.000   0.000   0.008   0.000  -0.000
  0.022  -0.011  12.072   0.000   0.000  -5.958  -0.001  -0.000
  0.001  -0.000   0.000  12.076   0.000  -0.001  -5.965  -0.000
 -0.000   0.000   0.000   0.000  12.083  -0.000  -0.000  -5.966
 -0.013   0.008  -5.958  -0.001  -0.000  14.237   0.001  -0.000
 -0.001   0.000  -0.001  -5.965  -0.000   0.001  14.247  -0.000
  0.000  -0.000  -0.000  -0.000  -5.966  -0.000  -0.000  14.246
  0.000  -0.000  -0.000  -0.000   0.007   0.000  -0.000  -0.004
 -0.000   0.000  -0.000   0.008  -0.000  -0.000  -0.004  -0.000
  0.000   0.000  -0.003   0.002  -0.000   0.002  -0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000
  0.004  -0.001  -0.006  -0.000  -0.000   0.003   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.014  -0.000   0.000   0.008
 -0.000  -0.000   0.000  -0.015   0.000   0.000   0.008   0.000
 -0.002  -0.001   0.006  -0.004  -0.000  -0.003   0.002  -0.000
 -0.000   0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.007   0.002   0.012   0.000  -0.000  -0.006  -0.000   0.000
 -0.002   0.001  -0.002   0.003  -0.000   0.001  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.006   0.000   0.000  -0.002
 -0.000   0.000   0.002   0.000   0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004   0.000   0.001  -0.004  -0.000
 -0.000   0.000   0.000  -0.000   0.002  -0.000   0.000  -0.001
  0.002  -0.001   0.001  -0.002  -0.000  -0.000   0.002   0.000
 -0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.001
 -0.002   0.001  -0.001   0.003  -0.000   0.001  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.006   0.000   0.000  -0.002
 -0.000   0.000   0.002   0.000   0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004   0.000   0.001  -0.004  -0.000
 -0.000   0.000   0.000  -0.000   0.002  -0.000   0.000  -0.001
  0.002  -0.001   0.001  -0.002  -0.000  -0.000   0.002   0.000
 -0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.961  -0.109   0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.001
 -0.109   0.632  -0.001  -0.003   0.000   0.001   0.001  -0.000  -0.000   0.033   0.000   0.000   0.026   0.000   0.006   0.001
  0.001  -0.001   2.027   0.002   0.000  -0.019  -0.002  -0.000   0.000  -0.011   0.008   0.000  -0.020   0.000  -0.001   0.001
  0.000  -0.003   0.002   2.029   0.000  -0.002  -0.020   0.000  -0.000   0.006  -0.008  -0.000   0.014  -0.000  -0.001  -0.001
  0.000   0.000   0.000   0.000   2.026   0.000   0.000  -0.018  -0.032  -0.000  -0.000   0.023   0.000  -0.005   0.000   0.000
 -0.000   0.001  -0.019  -0.002   0.000   0.008   0.001   0.000   0.000   0.005  -0.004   0.000   0.008   0.000   0.001  -0.001
  0.000   0.001  -0.002  -0.020   0.000   0.001   0.008   0.000   0.000  -0.004   0.002   0.000  -0.005  -0.000  -0.001   0.000
 -0.000  -0.000  -0.000   0.000  -0.018   0.000   0.000   0.008   0.011  -0.000  -0.000  -0.008  -0.000   0.002  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.032   0.000  -0.000   0.011   0.423   0.000  -0.000   0.172   0.000   0.065   0.000  -0.000
 -0.002   0.033  -0.011   0.006  -0.000   0.005  -0.004  -0.000   0.000   0.386  -0.084   0.000   0.081   0.000   0.059  -0.015
 -0.001   0.000   0.008  -0.008  -0.000  -0.004   0.002  -0.000  -0.000  -0.084   0.432  -0.000  -0.000  -0.000  -0.015   0.065
 -0.000   0.000   0.000  -0.000   0.023  -0.000   0.000  -0.008   0.172   0.000  -0.000   0.423  -0.000   0.031   0.000  -0.000
  0.001   0.026  -0.020   0.014   0.000   0.008  -0.005  -0.000   0.000   0.081  -0.000  -0.000   0.376   0.000   0.016   0.001
  0.000   0.000   0.000  -0.000  -0.005   0.000  -0.000   0.002   0.065   0.000  -0.000   0.031   0.000   0.011   0.000  -0.000
  0.000   0.006  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.059  -0.015   0.000   0.016   0.000   0.010  -0.003
  0.001   0.001   0.001  -0.001   0.000  -0.001   0.000  -0.000  -0.000  -0.015   0.065  -0.000   0.001  -0.000  -0.003   0.010
  0.000   0.000  -0.000  -0.000   0.003  -0.000  -0.000  -0.002   0.031   0.000  -0.000   0.066  -0.000   0.006   0.000   0.000
  0.001   0.004  -0.002   0.002  -0.000   0.001  -0.001  -0.000   0.000   0.016   0.001  -0.000   0.056  -0.000   0.003   0.000
  0.022  -0.217   0.001   0.091  -0.000  -0.015  -0.052   0.000   0.000  -0.011   0.345   0.000   0.234   0.000  -0.001   0.055
 -0.000  -0.000  -0.000   0.000   0.160   0.000   0.000  -0.087  -0.123  -0.000   0.000   0.084   0.000  -0.017   0.000  -0.000
  0.003   0.102   0.006  -0.054   0.000  -0.000   0.032   0.000  -0.000   0.170   0.231   0.000   0.272   0.000   0.027   0.035
  0.009  -0.083  -0.081   0.008   0.000   0.041   0.000   0.000   0.000   0.167  -0.391   0.000  -0.153   0.000   0.023  -0.061
  0.000   0.000  -0.000  -0.000   0.040   0.000   0.000  -0.013   0.234   0.000   0.000   0.244   0.000   0.040   0.000   0.000
 -0.013   0.176   0.068   0.001  -0.000  -0.043  -0.011   0.000   0.000   0.120  -0.015   0.000   0.154  -0.000   0.019  -0.001
 -0.000   0.000  -0.000   0.000  -0.043   0.000   0.000   0.012   0.224   0.000  -0.000   0.214  -0.000   0.035  -0.000  -0.000
 -0.023   0.241  -0.009  -0.110   0.000   0.018   0.059  -0.000  -0.000   0.046  -0.378   0.000  -0.306  -0.000   0.004  -0.061
 -0.000  -0.000   0.000  -0.000  -0.195   0.000  -0.000   0.098   0.180   0.000  -0.000  -0.118   0.000   0.023   0.000   0.000
 -0.002  -0.112  -0.003   0.069   0.000  -0.001  -0.038   0.000  -0.000  -0.211  -0.282  -0.000  -0.292   0.000  -0.032  -0.042
 -0.009   0.075   0.099  -0.012   0.000  -0.048   0.001  -0.000  -0.000  -0.204   0.432  -0.000   0.175   0.000  -0.028   0.069
  0.000  -0.000   0.000   0.000  -0.043   0.000  -0.000   0.014  -0.263  -0.000   0.000  -0.288  -0.000  -0.045  -0.000   0.000
  0.014  -0.199  -0.087  -0.007   0.000   0.051   0.013  -0.000   0.000  -0.147   0.011  -0.000  -0.169   0.000  -0.022   0.001
  0.000   0.000   0.000   0.000   0.046   0.000   0.000  -0.013  -0.267  -0.000   0.000  -0.242   0.000  -0.041   0.000   0.000


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


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0667: real time      0.0667
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.6640: real time      0.6641
    STRESS:  cpu time      1.0843: real time      1.0844
    FORCOR:  cpu time      0.0070: real time      0.0070
    FORHAR:  cpu time      0.0020: real time      0.0020
    MIXING:  cpu time      0.0005: real time      0.0005
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   625.22691   625.22691   625.22691
  Ewald   -3474.14628 -3707.34407 -3625.93050    -0.00000    -0.00002     0.00000
  Hartree   546.97332   446.88349   484.84329    -0.00000     0.00000    -0.00000
  E(xc)    -690.11899  -690.89437  -690.78298    -0.00000     0.00000    -0.00000
  Local    -662.88466  -330.98165  -449.53730     0.00000     0.00001    -0.00000
  n-local  1396.08473  1397.69403  1397.51634    -0.48883    -0.00049    -0.00011
  augment  -370.91712  -368.90199  -368.18786     0.00000    -0.00000    -0.00000
  Kinetic  2629.58789  2628.45283  2626.42368     1.14692     0.00154     0.00058
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.19420     0.13517    -0.42842     0.00000     0.00000     0.00000
  in kB      -0.67914     0.47270    -1.49824     0.00000     0.00000     0.00000
  external pressure =       -0.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      458.14
      direct lattice vectors                 reciprocal lattice vectors
     4.011480929  0.000000000  0.000000000     0.249284496 -0.000000000  0.000000000
     0.000000000  7.428564027  0.000000000    -0.000000000  0.134615519  0.000000000
     0.000000000  0.000000000 15.374136070     0.000000000  0.000000000  0.065044305

  length of vectors
     4.011480929  7.428564027 15.374136070     0.249284496  0.134615519  0.065044305


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.432E-14 -.309E+02 -.572E+01   -.144E-13 0.297E+02 0.569E+01   0.527E-17 0.108E+01 -.191E-02   0.104E-14 0.744E-02 -.360E-02
   0.665E-13 0.309E+02 0.572E+01   0.162E-13 -.297E+02 -.569E+01   -.484E-17 -.108E+01 0.191E-02   -.109E-13 -.744E-02 0.360E-02
   -.155E-13 -.309E+02 0.572E+01   -.107E-13 0.297E+02 -.569E+01   -.298E-17 0.108E+01 0.191E-02   -.882E-14 0.744E-02 0.360E-02
   0.554E-13 0.309E+02 -.572E+01   0.413E-13 -.297E+02 0.569E+01   -.314E-17 -.108E+01 -.191E-02   -.193E-13 -.744E-02 -.360E-02
   -.200E-13 -.126E+01 -.422E+01   0.453E-14 0.822E+00 0.395E+01   0.579E-18 0.421E+00 0.294E+00   0.155E-16 -.953E-03 0.338E-02
   0.425E-13 0.126E+01 0.422E+01   0.129E-13 -.822E+00 -.395E+01   -.810E-18 -.421E+00 -.294E+00   -.481E-14 0.953E-03 -.338E-02
   0.944E-14 -.126E+01 0.422E+01   0.203E-13 0.822E+00 -.395E+01   0.486E-17 0.421E+00 -.294E+00   -.102E-13 -.953E-03 -.338E-02
   0.530E-13 0.126E+01 -.422E+01   -.169E-13 -.822E+00 0.395E+01   -.456E-17 -.421E+00 0.294E+00   0.224E-14 0.953E-03 0.338E-02
   -.308E-14 0.440E+01 -.128E+02   -.954E-14 -.394E+01 0.131E+02   0.284E-18 -.441E+00 -.309E+00   -.634E-14 0.203E-02 -.778E-02
   -.208E-13 -.440E+01 0.128E+02   0.283E-14 0.394E+01 -.131E+02   -.351E-17 0.441E+00 0.309E+00   -.288E-14 -.203E-02 0.778E-02
   -.670E-14 0.440E+01 0.128E+02   0.107E-13 -.394E+01 -.131E+02   -.656E-18 -.441E+00 0.309E+00   0.192E-13 0.203E-02 0.778E-02
   -.368E-13 -.440E+01 -.128E+02   -.352E-13 0.394E+01 0.131E+02   -.567E-19 0.441E+00 -.309E+00   -.157E-13 -.203E-02 -.778E-02
   -.132E-13 0.163E+02 -.421E+00   -.251E-13 -.167E+02 0.892E+00   0.519E-18 0.463E+00 -.471E+00   0.151E-13 -.580E-03 0.133E-01
   -.374E-13 -.163E+02 0.421E+00   -.113E-14 0.167E+02 -.892E+00   -.221E-17 -.463E+00 0.471E+00   -.225E-14 0.580E-03 -.133E-01
   -.171E-14 0.163E+02 0.421E+00   -.197E-13 -.167E+02 -.892E+00   -.112E-17 0.463E+00 0.471E+00   0.734E-14 -.580E-03 -.133E-01
   -.193E-13 -.163E+02 -.421E+00   0.129E-13 0.167E+02 0.892E+00   -.280E-17 -.463E+00 -.471E+00   -.717E-14 0.580E-03 0.133E-01
   -.189E-14 -.219E+02 -.682E+01   -.298E-14 0.210E+02 0.616E+01   0.822E-17 0.932E+00 0.668E+00   -.102E-14 -.491E-02 -.156E-01
   -.889E-14 0.219E+02 0.682E+01   0.409E-14 -.210E+02 -.616E+01   -.727E-17 -.932E+00 -.668E+00   -.114E-13 0.491E-02 0.156E-01
   -.115E-13 -.219E+02 0.682E+01   0.155E-13 0.210E+02 -.616E+01   0.802E-17 0.932E+00 -.668E+00   -.106E-13 -.491E-02 0.156E-01
   -.318E-13 0.219E+02 -.682E+01   -.176E-13 -.210E+02 0.616E+01   -.762E-17 -.932E+00 0.668E+00   0.599E-14 0.491E-02 -.156E-01
 -----------------------------------------------------------------------------------------------
   0.249E-14 0.265E-02 -.186E-02   -.121E-13 -.888E-13 0.711E-14   -.138E-16 0.222E-15 -.111E-15   -.604E-13 0.278E-07 0.245E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.00287      1.91574      0.65906        -0.000000     -0.027127     -0.041832
      3.00861      5.51283     14.71507         0.000000      0.027127      0.041832
      1.00287      5.63002      7.02801        -0.000000     -0.027127      0.041832
      3.00861      1.79854      8.34613         0.000000      0.027127     -0.041832
      1.00287      1.00003     12.17542        -0.000000     -0.013626      0.018884
      3.00861      6.42854      3.19872         0.000000      0.013626     -0.018884
      1.00287      4.71431     10.88578        -0.000000     -0.013626     -0.018884
      3.00861      2.71426      4.48835         0.000000      0.013626      0.018884
      1.00287      1.09725      3.39317         0.000000      0.022344     -0.004213
      3.00861      6.33131     11.98097        -0.000000     -0.022344      0.004213
      1.00287      4.81153      4.29390         0.000000      0.022344      0.004213
      3.00861      2.61703     11.08024        -0.000000     -0.022344     -0.004213
      1.00287      2.74542      6.61913         0.000000      0.017146      0.013189
      3.00861      4.68314      8.75501        -0.000000     -0.017146     -0.013189
      1.00287      6.45970      1.06794         0.000000      0.017146     -0.013189
      3.00861      0.96886     14.30620        -0.000000     -0.017146      0.013189
      3.00861      3.63789      1.64816        -0.000000     -0.013492     -0.007025
      1.00287      3.79067     13.72597         0.000000      0.013492      0.007025
      3.00861      7.35217      6.03891        -0.000000     -0.013492      0.007025
      1.00287      0.07639      9.33523         0.000000      0.013492     -0.007025
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.002649     -0.001862


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -136.81953942 eV

  energy  without entropy=     -136.67246730  energy(sigma->0) =     -136.77051538
 
 d Force = 0.1012927E-02[-0.942E-03, 0.297E-02]  d Energy = 0.8198089E-03 0.193E-03
 d Force = 0.1279910E+00[ 0.564E-01, 0.200E+00]  d Ewald  =-0.2944569E+01 0.307E+01


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


    POTLOK:  cpu time      0.0110: real time      0.0110


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


 stress matrix after NEB project (eV)
     -0.19420     -0.00000      0.00000
      0.00000      0.13517      0.00000
      0.00000      0.00000     -0.42842
  FORCES: max atom, RMS     0.049858    0.029136
  FORCE total and by dimension    0.130298    0.041832
  Stress total and by dimension    0.489418    0.428422


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


    WAVPRE:  cpu time      0.0024: real time      0.0112
    FEWALD:  cpu time      0.0003: real time      0.0003
    GENKIN:  cpu time      0.0089: real time      0.0089
    ORTHCH:  cpu time      0.2119: real time      0.2119
     LOOP+:  cpu time     35.3575: real time     35.5016


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


    POTLOK:  cpu time      0.0071: real time      0.0076
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      2.1529: real time      2.1533
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0668: real time      0.0668
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2332: real time      2.2341

 eigenvalue-minimisations  :  6416
 total energy-change (2. order) : 0.1768076E-02  (-0.2289099E-01)
 number of electron     168.0000015 magnetization 
 augmentation part      -19.4519294 magnetization 

 Broyden mixing:
  rms(total) = 0.17170E-01    rms(broyden)= 0.17161E-01
  rms(prec ) = 0.18295E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38508544
  Ewald energy   TEWEN  =    -10808.27445047
  -Hartree energ DENC   =     -1478.82756848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.20966357
  PAW double counting   =     13345.14215843   -13121.06717444
  entropy T*S    EENTRO =        -0.14309038
  eigenvalues    EBANDS =      -722.55056539
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81777853 eV

  energy without entropy =     -136.67468816  energy(sigma->0) =     -136.77008174


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




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0169
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.1002: real time      3.1038
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0672: real time      0.0672
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1809: real time      3.1943

 eigenvalue-minimisations  : 10192
 total energy-change (2. order) :-0.5178109E-02  (-0.3536116E-02)
 number of electron     168.0000016 magnetization 
 augmentation part      -19.4471382 magnetization 

 Broyden mixing:
  rms(total) = 0.13277E+00    rms(broyden)= 0.13276E+00
  rms(prec ) = 0.17515E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0498
  0.0498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38508544
  Ewald energy   TEWEN  =    -10808.27445047
  -Hartree energ DENC   =     -1478.39412272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.19919986
  PAW double counting   =     13348.25358004   -13124.15796432
  entropy T*S    EENTRO =        -0.13735363
  eigenvalues    EBANDS =      -723.00509401
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82295664 eV

  energy without entropy =     -136.68560301  energy(sigma->0) =     -136.77717210


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




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0081: real time      0.0188
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      3.5155: real time      3.5216
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      0.0660: real time      0.0660
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5963: real time      3.6130

 eigenvalue-minimisations  : 11896
 total energy-change (2. order) : 0.2718612E-02  (-0.2786986E-02)
 number of electron     168.0000015 magnetization 
 augmentation part      -19.4311658 magnetization 

 Broyden mixing:
  rms(total) = 0.45727E-01    rms(broyden)= 0.45682E-01
  rms(prec ) = 0.60817E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3783
  0.7253  0.0313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38508544
  Ewald energy   TEWEN  =    -10808.27445047
  -Hartree energ DENC   =     -1478.39418973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.19886797
  PAW double counting   =     13348.24644063   -13124.15203335
  entropy T*S    EENTRO =        -0.15044307
  eigenvalues    EBANDS =      -722.98767863
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82023803 eV

  energy without entropy =     -136.66979496  energy(sigma->0) =     -136.77009034


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0072: real time      0.0166
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.1262: real time      3.1266
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0660: real time      0.0660
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2057: real time      3.2154

 eigenvalue-minimisations  : 10536
 total energy-change (2. order) : 0.4845903E-03  (-0.3493060E-03)
 number of electron     168.0000015 magnetization 
 augmentation part      -19.4488993 magnetization 

 Broyden mixing:
  rms(total) = 0.80524E-02    rms(broyden)= 0.80411E-02
  rms(prec ) = 0.87858E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3404
  0.0312  0.5852  0.4048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38508544
  Ewald energy   TEWEN  =    -10808.27445047
  -Hartree energ DENC   =     -1478.46849058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.19805406
  PAW double counting   =     13348.91135761   -13124.83831059
  entropy T*S    EENTRO =        -0.14501311
  eigenvalues    EBANDS =      -722.89614898
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81975344 eV

  energy without entropy =     -136.67474033  energy(sigma->0) =     -136.77141574


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0175
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.9893: real time      2.9897
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0662: real time      0.0662
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0692: real time      3.0797

 eigenvalue-minimisations  : 10040
 total energy-change (2. order) : 0.7717373E-04  (-0.2850078E-04)
 number of electron     168.0000015 magnetization 
 augmentation part      -19.4440044 magnetization 

 Broyden mixing:
  rms(total) = 0.49288E-02    rms(broyden)= 0.49269E-02
  rms(prec ) = 0.51275E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4832
  0.7270  0.7270  0.0312  0.4475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38508544
  Ewald energy   TEWEN  =    -10808.27445047
  -Hartree energ DENC   =     -1478.40627898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.19732503
  PAW double counting   =     13348.85427181   -13124.77560059
  entropy T*S    EENTRO =        -0.14609980
  eigenvalues    EBANDS =      -722.96209188
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81967627 eV

  energy without entropy =     -136.67357646  energy(sigma->0) =     -136.77097633


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0072: real time      0.0194
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.0512: real time      2.0514
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0663: real time      0.0663
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.1310: real time      2.1434

 eigenvalue-minimisations  :  5880
 total energy-change (2. order) : 0.1375881E-04  (-0.2540353E-05)
 number of electron     168.0000015 magnetization 
 augmentation part      -19.4428393 magnetization 

 Broyden mixing:
  rms(total) = 0.47734E-02    rms(broyden)= 0.47725E-02
  rms(prec ) = 0.54941E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6698
  1.1306  1.1306  0.0312  0.6320  0.4246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38508544
  Ewald energy   TEWEN  =    -10808.27445047
  -Hartree energ DENC   =     -1478.37895641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.19715590
  PAW double counting   =     13348.14756714   -13124.07031659
  entropy T*S    EENTRO =        -0.14627348
  eigenvalues    EBANDS =      -722.98763721
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81966251 eV

  energy without entropy =     -136.67338903  energy(sigma->0) =     -136.77090468


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0085: real time      0.0177
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      1.9158: real time      1.9160
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0664: real time      0.0664
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9970: real time      2.0064

 eigenvalue-minimisations  :  5272
 total energy-change (2. order) : 0.1059277E-04  ( 0.3044184E-06)
 number of electron     168.0000015 magnetization 
 augmentation part      -19.4442457 magnetization 

 Broyden mixing:
  rms(total) = 0.31066E-02    rms(broyden)= 0.31061E-02
  rms(prec ) = 0.33244E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  1.5330  1.5330  0.0312  0.6448  0.4750  0.4750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38508544
  Ewald energy   TEWEN  =    -10808.27445047
  -Hartree energ DENC   =     -1478.38330370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.19718154
  PAW double counting   =     13347.56639881   -13123.49716373
  entropy T*S    EENTRO =        -0.14610265
  eigenvalues    EBANDS =      -722.97546033
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81965192 eV

  energy without entropy =     -136.67354926  energy(sigma->0) =     -136.77095103


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




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


    POTLOK:  cpu time      0.0072: real time      0.0158
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      1.8768: real time      1.8771
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.8899: real time      1.8988

 eigenvalue-minimisations  :  5104
 total energy-change (2. order) : 0.4061871E-05  ( 0.1774292E-06)
 number of electron     168.0000015 magnetization 
 augmentation part      -19.4442457 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.38508544
  Ewald energy   TEWEN  =    -10808.27445047
  -Hartree energ DENC   =     -1478.36211209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.19690735
  PAW double counting   =     13347.06750215   -13123.00130668
  entropy T*S    EENTRO =        -0.14636425
  eigenvalues    EBANDS =      -722.99307248
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.81964785 eV

  energy without entropy =     -136.67328361  energy(sigma->0) =     -136.77085977


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




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -77.0007       2 -77.0007       3 -77.0007       4 -77.0007       5 -76.9657
       6 -76.9657       7 -76.9657       8 -76.9657       9 -84.4595      10 -84.4595
      11 -84.4595      12 -84.4595      13 -84.3737      14 -84.3736      15 -84.3737
      16 -84.3736      17 -84.1688      18 -84.1688      19 -84.1688      20 -84.1688
 
 
 
 E-fermi :   7.4064     XC(G=0): -10.3175     alpha+bet :-14.1587

 Fermi energy:         7.4063750178

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4948      2.00000
      2     -27.4884      2.00000
      3     -27.4595      2.00000
      4     -27.4556      2.00000
      5     -27.4410      2.00000
      6     -27.4397      2.00000
      7     -27.4285      2.00000
      8     -27.4266      2.00000
      9     -10.9646      2.00000
     10     -10.9628      2.00000
     11     -10.8572      2.00000
     12     -10.7552      2.00000
     13     -10.7025      2.00000
     14     -10.6003      2.00000
     15     -10.5449      2.00000
     16     -10.4815      2.00000
     17     -10.4748      2.00000
     18     -10.3440      2.00000
     19     -10.2491      2.00000
     20     -10.2490      2.00000
     21     -10.2451      2.00000
     22     -10.2325      2.00000
     23     -10.2160      2.00000
     24     -10.1839      2.00000
     25     -10.1653      2.00000
     26     -10.1551      2.00000
     27     -10.1428      2.00000
     28     -10.1406      2.00000
     29     -10.1330      2.00000
     30     -10.1204      2.00000
     31     -10.1187      2.00000
     32     -10.1056      2.00000
     33      -6.3225      2.00000
     34      -5.8282      2.00000
     35      -5.6188      2.00000
     36      -5.2600      2.00000
     37      -5.1744      2.00000
     38      -5.0486      2.00000
     39      -4.9317      2.00000
     40      -4.9272      2.00000
     41      -4.7953      2.00000
     42      -4.6954      2.00000
     43      -4.6473      2.00000
     44      -4.5205      2.00000
     45       1.8476      2.00000
     46       1.9750      2.00000
     47       2.2869      2.00000
     48       2.5382      2.00000
     49       2.7666      2.00000
     50       3.0197      2.00000
     51       3.1480      2.00000
     52       3.1771      2.00000
     53       3.2262      2.00000
     54       3.2414      2.00000
     55       3.4217      2.00000
     56       3.4582      2.00000
     57       3.5762      2.00000
     58       3.7104      2.00000
     59       3.7423      2.00000
     60       3.8147      2.00000
     61       3.8788      2.00000
     62       3.8916      2.00000
     63       3.9153      2.00000
     64       4.1524      2.00000
     65       4.2144      2.00000
     66       4.3376      2.00000
     67       4.4239      2.00000
     68       4.4408      2.00000
     69       4.4424      2.00000
     70       4.5371      2.00000
     71       4.5574      2.00000
     72       4.8242      2.00000
     73       4.8797      2.00000
     74       4.8959      2.00000
     75       4.9862      2.00000
     76       5.2023      2.00000
     77       5.2737      2.00000
     78       5.3033      2.00000
     79       5.7643      2.00000
     80       5.7719      2.00000
     81       6.6035      2.00000
     82       7.0750      2.04090
     83       7.2602      1.94031
     84       7.3707      1.29691
     85       7.4160      0.91855
     86       7.4440      0.68808
     87       7.4991      0.30127
     88       7.5010      0.29031
     89       7.5082      0.25007
     90       7.5272      0.15636
     91       7.5494      0.06995
     92       7.5544      0.05372
     93       7.5673      0.01749
     94       7.5757     -0.00203
     95       7.5782     -0.00735
     96       7.5882     -0.02590
     97       7.5936     -0.03427
     98       7.5954     -0.03692
     99       7.6036     -0.04729
    100       7.6037     -0.04738
    101       7.6058     -0.04962
    102       7.6072     -0.05105
    103       7.6287     -0.06634
    104       7.6593     -0.07045

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4901      2.00000
      2     -27.4842      2.00000
      3     -27.4551      2.00000
      4     -27.4519      2.00000
      5     -27.4369      2.00000
      6     -27.4358      2.00000
      7     -27.4254      2.00000
      8     -27.4233      2.00000
      9     -10.9193      2.00000
     10     -10.9180      2.00000
     11     -10.8136      2.00000
     12     -10.7275      2.00000
     13     -10.6754      2.00000
     14     -10.6024      2.00000
     15     -10.5552      2.00000
     16     -10.4860      2.00000
     17     -10.4750      2.00000
     18     -10.3547      2.00000
     19     -10.3383      2.00000
     20     -10.3228      2.00000
     21     -10.2943      2.00000
     22     -10.2457      2.00000
     23     -10.2452      2.00000
     24     -10.2297      2.00000
     25     -10.2204      2.00000
     26     -10.2145      2.00000
     27     -10.1972      2.00000
     28     -10.1867      2.00000
     29     -10.1733      2.00000
     30     -10.1571      2.00000
     31     -10.1541      2.00000
     32     -10.1214      2.00000
     33      -6.1288      2.00000
     34      -5.6711      2.00000
     35      -5.5412      2.00000
     36      -5.1817      2.00000
     37      -5.1072      2.00000
     38      -5.0052      2.00000
     39      -5.0011      2.00000
     40      -4.9858      2.00000
     41      -4.8976      2.00000
     42      -4.7820      2.00000
     43      -4.7068      2.00000
     44      -4.6119      2.00000
     45       2.0596      2.00000
     46       2.1741      2.00000
     47       2.3542      2.00000
     48       2.6206      2.00000
     49       2.6541      2.00000
     50       2.9323      2.00000
     51       3.0882      2.00000
     52       3.1794      2.00000
     53       3.2074      2.00000
     54       3.3002      2.00000
     55       3.3674      2.00000
     56       3.3884      2.00000
     57       3.4135      2.00000
     58       3.7004      2.00000
     59       3.8431      2.00000
     60       3.8583      2.00000
     61       3.9208      2.00000
     62       3.9235      2.00000
     63       3.9994      2.00000
     64       4.0408      2.00000
     65       4.1140      2.00000
     66       4.1369      2.00000
     67       4.1754      2.00000
     68       4.3256      2.00000
     69       4.4222      2.00000
     70       4.5291      2.00000
     71       4.7000      2.00000
     72       4.8183      2.00000
     73       4.8351      2.00000
     74       4.8522      2.00000
     75       4.9714      2.00000
     76       5.1199      2.00000
     77       5.2194      2.00000
     78       5.2935      2.00000
     79       5.6619      2.00000
     80       5.7100      2.00000
     81       6.8248      2.00031
     82       7.1906      2.06301
     83       7.2863      1.84034
     84       7.4095      0.97397
     85       7.4358      0.75391
     86       7.4548      0.60288
     87       7.4819      0.40828
     88       7.4867      0.37752
     89       7.5143      0.21769
     90       7.5291      0.14784
     91       7.5376      0.11275
     92       7.5390      0.10720
     93       7.5403      0.10251
     94       7.5672      0.01791
     95       7.5728      0.00429
     96       7.5748     -0.00002
     97       7.5839     -0.01834
     98       7.5989     -0.04165
     99       7.5990     -0.04173
    100       7.6022     -0.04561
    101       7.6035     -0.04713
    102       7.6170     -0.05963
    103       7.6265     -0.06534
    104       7.6650     -0.06960

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4781      2.00000
      2     -27.4738      2.00000
      3     -27.4452      2.00000
      4     -27.4426      2.00000
      5     -27.4265      2.00000
      6     -27.4261      2.00000
      7     -27.4180      2.00000
      8     -27.4160      2.00000
      9     -10.8054      2.00000
     10     -10.7956      2.00000
     11     -10.7456      2.00000
     12     -10.7062      2.00000
     13     -10.6963      2.00000
     14     -10.6613      2.00000
     15     -10.6503      2.00000
     16     -10.5245      2.00000
     17     -10.5116      2.00000
     18     -10.5103      2.00000
     19     -10.4884      2.00000
     20     -10.4564      2.00000
     21     -10.3734      2.00000
     22     -10.3711      2.00000
     23     -10.3682      2.00000
     24     -10.3144      2.00000
     25     -10.3046      2.00000
     26     -10.2891      2.00000
     27     -10.2218      2.00000
     28     -10.2184      2.00000
     29     -10.2154      2.00000
     30     -10.1599      2.00000
     31     -10.1398      2.00000
     32     -10.1083      2.00000
     33      -5.6789      2.00000
     34      -5.4668      2.00000
     35      -5.3360      2.00000
     36      -5.2626      2.00000
     37      -5.1303      2.00000
     38      -5.0938      2.00000
     39      -5.0525      2.00000
     40      -4.9970      2.00000
     41      -4.8696      2.00000
     42      -4.8457      2.00000
     43      -4.8413      2.00000
     44      -4.8066      2.00000
     45       2.4104      2.00000
     46       2.4897      2.00000
     47       2.5835      2.00000
     48       2.6579      2.00000
     49       2.7047      2.00000
     50       2.8247      2.00000
     51       2.8559      2.00000
     52       2.9112      2.00000
     53       3.0220      2.00000
     54       3.1410      2.00000
     55       3.2868      2.00000
     56       3.4114      2.00000
     57       3.4602      2.00000
     58       3.5169      2.00000
     59       3.7760      2.00000
     60       3.7961      2.00000
     61       3.8961      2.00000
     62       3.8978      2.00000
     63       4.0083      2.00000
     64       4.0686      2.00000
     65       4.0827      2.00000
     66       4.1234      2.00000
     67       4.1911      2.00000
     68       4.2182      2.00000
     69       4.4771      2.00000
     70       4.4966      2.00000
     71       4.5414      2.00000
     72       4.7422      2.00000
     73       4.8903      2.00000
     74       4.8921      2.00000
     75       4.9030      2.00000
     76       4.9864      2.00000
     77       5.0550      2.00000
     78       5.2872      2.00000
     79       5.3155      2.00000
     80       5.5232      2.00000
     81       7.2102      2.04603
     82       7.3435      1.50401
     83       7.3715      1.29057
     84       7.4503      0.63842
     85       7.4599      0.56453
     86       7.4678      0.50646
     87       7.4679      0.50565
     88       7.4788      0.42942
     89       7.4998      0.29724
     90       7.5094      0.24363
     91       7.5168      0.20536
     92       7.5280      0.15270
     93       7.5331      0.13079
     94       7.5368      0.11582
     95       7.5479      0.07502
     96       7.5619      0.03184
     97       7.5697      0.01158
     98       7.6001     -0.04306
     99       7.6016     -0.04495
    100       7.6161     -0.05893
    101       7.6243     -0.06421
    102       7.6322     -0.06773
    103       7.6456     -0.07065
    104       7.6583     -0.07056

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4659      2.00000
      2     -27.4636      2.00000
      3     -27.4349      2.00000
      4     -27.4334      2.00000
      5     -27.4155      2.00000
      6     -27.4149      2.00000
      7     -27.4111      2.00000
      8     -27.4092      2.00000
      9     -10.9589      2.00000
     10     -10.9385      2.00000
     11     -10.7625      2.00000
     12     -10.7381      2.00000
     13     -10.6712      2.00000
     14     -10.6691      2.00000
     15     -10.6680      2.00000
     16     -10.6378      2.00000
     17     -10.6049      2.00000
     18     -10.5807      2.00000
     19     -10.5416      2.00000
     20     -10.5018      2.00000
     21     -10.4288      2.00000
     22     -10.4104      2.00000
     23     -10.3641      2.00000
     24     -10.3466      2.00000
     25     -10.2696      2.00000
     26     -10.2658      2.00000
     27     -10.2597      2.00000
     28     -10.2509      2.00000
     29     -10.2024      2.00000
     30     -10.1740      2.00000
     31     -10.1165      2.00000
     32     -10.0987      2.00000
     33      -5.6204      2.00000
     34      -5.5566      2.00000
     35      -5.3147      2.00000
     36      -5.2139      2.00000
     37      -5.1775      2.00000
     38      -5.1474      2.00000
     39      -5.1266      2.00000
     40      -4.9514      2.00000
     41      -4.8315      2.00000
     42      -4.8002      2.00000
     43      -4.7889      2.00000
     44      -4.7443      2.00000
     45       2.3463      2.00000
     46       2.3786      2.00000
     47       2.4333      2.00000
     48       2.5236      2.00000
     49       2.5878      2.00000
     50       2.7817      2.00000
     51       2.7985      2.00000
     52       3.0366      2.00000
     53       3.0815      2.00000
     54       3.0908      2.00000
     55       3.2482      2.00000
     56       3.3383      2.00000
     57       3.4621      2.00000
     58       3.6781      2.00000
     59       3.6886      2.00000
     60       3.7819      2.00000
     61       3.8408      2.00000
     62       4.0167      2.00000
     63       4.0383      2.00000
     64       4.1434      2.00000
     65       4.1574      2.00000
     66       4.1675      2.00000
     67       4.2154      2.00000
     68       4.2572      2.00000
     69       4.3648      2.00000
     70       4.5435      2.00000
     71       4.6581      2.00000
     72       4.6703      2.00000
     73       4.7353      2.00000
     74       4.8266      2.00000
     75       4.8763      2.00000
     76       4.9650      2.00000
     77       4.9877      2.00000
     78       5.0781      2.00000
     79       5.1928      2.00000
     80       5.3079      2.00000
     81       7.3864      1.16775
     82       7.4113      0.95806
     83       7.4255      0.83862
     84       7.4293      0.80736
     85       7.4372      0.74256
     86       7.4727      0.47144
     87       7.4769      0.44209
     88       7.4819      0.40860
     89       7.4993      0.29978
     90       7.5091      0.24511
     91       7.5120      0.22972
     92       7.5209      0.18522
     93       7.5220      0.18013
     94       7.5253      0.16502
     95       7.5802     -0.01128
     96       7.5867     -0.02342
     97       7.5875     -0.02473
     98       7.5893     -0.02769
     99       7.6160     -0.05886
    100       7.6355     -0.06876
    101       7.6444     -0.07053
    102       7.6444     -0.07053
    103       7.6688     -0.06884
    104       7.6721     -0.06805

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4600      2.00000
      2     -27.4600      2.00000
      3     -27.4301      2.00000
      4     -27.4301      2.00000
      5     -27.4096      2.00000
      6     -27.4096      2.00000
      7     -27.4082      2.00000
      8     -27.4082      2.00000
      9     -11.0396      2.00000
     10     -11.0396      2.00000
     11     -10.8196      2.00000
     12     -10.8196      2.00000
     13     -10.7386      2.00000
     14     -10.7386      2.00000
     15     -10.6367      2.00000
     16     -10.6367      2.00000
     17     -10.5913      2.00000
     18     -10.5913      2.00000
     19     -10.4401      2.00000
     20     -10.4401      2.00000
     21     -10.4382      2.00000
     22     -10.4382      2.00000
     23     -10.3259      2.00000
     24     -10.3259      2.00000
     25     -10.3179      2.00000
     26     -10.3179      2.00000
     27     -10.2169      2.00000
     28     -10.2169      2.00000
     29     -10.2123      2.00000
     30     -10.2122      2.00000
     31     -10.1005      2.00000
     32     -10.1005      2.00000
     33      -5.6984      2.00000
     34      -5.6984      2.00000
     35      -5.3134      2.00000
     36      -5.3133      2.00000
     37      -5.2083      2.00000
     38      -5.2083      2.00000
     39      -4.8906      2.00000
     40      -4.8906      2.00000
     41      -4.7885      2.00000
     42      -4.7884      2.00000
     43      -4.7304      2.00000
     44      -4.7304      2.00000
     45       2.2340      2.00000
     46       2.2340      2.00000
     47       2.4585      2.00000
     48       2.4585      2.00000
     49       2.5219      2.00000
     50       2.5219      2.00000
     51       2.8462      2.00000
     52       2.8462      2.00000
     53       3.1059      2.00000
     54       3.1059      2.00000
     55       3.4484      2.00000
     56       3.4484      2.00000
     57       3.6757      2.00000
     58       3.6757      2.00000
     59       3.7747      2.00000
     60       3.7747      2.00000
     61       3.9744      2.00000
     62       3.9744      2.00000
     63       4.0116      2.00000
     64       4.0116      2.00000
     65       4.1489      2.00000
     66       4.1489      2.00000
     67       4.3303      2.00000
     68       4.3303      2.00000
     69       4.3920      2.00000
     70       4.3920      2.00000
     71       4.5483      2.00000
     72       4.5483      2.00000
     73       4.8477      2.00000
     74       4.8477      2.00000
     75       4.9009      2.00000
     76       4.9009      2.00000
     77       5.0393      2.00000
     78       5.0393      2.00000
     79       5.1963      2.00000
     80       5.1963      2.00000
     81       7.3979      1.07147
     82       7.3979      1.07145
     83       7.4001      1.05310
     84       7.4001      1.05307
     85       7.4692      0.49634
     86       7.4692      0.49634
     87       7.5049      0.26821
     88       7.5049      0.26818
     89       7.5065      0.25926
     90       7.5065      0.25924
     91       7.5174      0.20225
     92       7.5174      0.20224
     93       7.5263      0.16048
     94       7.5263      0.16046
     95       7.5719      0.00633
     96       7.5719      0.00632
     97       7.6166     -0.05932
     98       7.6166     -0.05932
     99       7.6436     -0.07044
    100       7.6436     -0.07044
    101       7.6454     -0.07064
    102       7.6454     -0.07064
    103       7.6777     -0.06646
    104       7.6795     -0.06591

 k-point     6 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4895      2.00000
      2     -27.4833      2.00000
      3     -27.4636      2.00000
      4     -27.4597      2.00000
      5     -27.4420      2.00000
      6     -27.4384      2.00000
      7     -27.4303      2.00000
      8     -27.4275      2.00000
      9     -10.9475      2.00000
     10     -10.8873      2.00000
     11     -10.8601      2.00000
     12     -10.7394      2.00000
     13     -10.6616      2.00000
     14     -10.6216      2.00000
     15     -10.5627      2.00000
     16     -10.5016      2.00000
     17     -10.4564      2.00000
     18     -10.3382      2.00000
     19     -10.3128      2.00000
     20     -10.2874      2.00000
     21     -10.2350      2.00000
     22     -10.2261      2.00000
     23     -10.2032      2.00000
     24     -10.1861      2.00000
     25     -10.1791      2.00000
     26     -10.1641      2.00000
     27     -10.1636      2.00000
     28     -10.1558      2.00000
     29     -10.1387      2.00000
     30     -10.1373      2.00000
     31     -10.1228      2.00000
     32     -10.1062      2.00000
     33      -6.1354      2.00000
     34      -5.7032      2.00000
     35      -5.5348      2.00000
     36      -5.3088      2.00000
     37      -5.2118      2.00000
     38      -5.0776      2.00000
     39      -5.0213      2.00000
     40      -4.9629      2.00000
     41      -4.8865      2.00000
     42      -4.7419      2.00000
     43      -4.6071      2.00000
     44      -4.5982      2.00000
     45       2.0056      2.00000
     46       2.1378      2.00000
     47       2.3009      2.00000
     48       2.6617      2.00000
     49       2.8642      2.00000
     50       3.0134      2.00000
     51       3.1072      2.00000
     52       3.2192      2.00000
     53       3.2368      2.00000
     54       3.2977      2.00000
     55       3.3116      2.00000
     56       3.3869      2.00000
     57       3.4769      2.00000
     58       3.5549      2.00000
     59       3.5959      2.00000
     60       3.6566      2.00000
     61       3.8803      2.00000
     62       3.8959      2.00000
     63       3.9550      2.00000
     64       4.0387      2.00000
     65       4.0674      2.00000
     66       4.0936      2.00000
     67       4.3363      2.00000
     68       4.4406      2.00000
     69       4.5645      2.00000
     70       4.6198      2.00000
     71       4.6896      2.00000
     72       4.7502      2.00000
     73       4.9563      2.00000
     74       5.0308      2.00000
     75       5.1572      2.00000
     76       5.2803      2.00000
     77       5.3113      2.00000
     78       5.5237      2.00000
     79       5.5246      2.00000
     80       5.6059      2.00000
     81       6.8471      2.00056
     82       7.1946      2.06039
     83       7.2307      2.01487
     84       7.3851      1.17933
     85       7.4288      0.81149
     86       7.4422      0.70218
     87       7.4799      0.42178
     88       7.4965      0.31622
     89       7.5042      0.27172
     90       7.5228      0.17615
     91       7.5480      0.07459
     92       7.5528      0.05867
     93       7.5605      0.03573
     94       7.5605      0.03560
     95       7.5831     -0.01688
     96       7.5840     -0.01857
     97       7.5895     -0.02797
     98       7.5986     -0.04118
     99       7.6004     -0.04347
    100       7.6074     -0.05127
    101       7.6149     -0.05802
    102       7.6194     -0.06126
    103       7.6345     -0.06847
    104       7.6744     -0.06742

 k-point     7 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4848      2.00000
      2     -27.4791      2.00000
      3     -27.4595      2.00000
      4     -27.4559      2.00000
      5     -27.4375      2.00000
      6     -27.4345      2.00000
      7     -27.4270      2.00000
      8     -27.4245      2.00000
      9     -10.9039      2.00000
     10     -10.8495      2.00000
     11     -10.8183      2.00000
     12     -10.7102      2.00000
     13     -10.6573      2.00000
     14     -10.6155      2.00000
     15     -10.5676      2.00000
     16     -10.4982      2.00000
     17     -10.4554      2.00000
     18     -10.3752      2.00000
     19     -10.3363      2.00000
     20     -10.3112      2.00000
     21     -10.2828      2.00000
     22     -10.2718      2.00000
     23     -10.2656      2.00000
     24     -10.2471      2.00000
     25     -10.2205      2.00000
     26     -10.2183      2.00000
     27     -10.2100      2.00000
     28     -10.1932      2.00000
     29     -10.1787      2.00000
     30     -10.1707      2.00000
     31     -10.1560      2.00000
     32     -10.1522      2.00000
     33      -5.9710      2.00000
     34      -5.5753      2.00000
     35      -5.4699      2.00000
     36      -5.2234      2.00000
     37      -5.1484      2.00000
     38      -5.1112      2.00000
     39      -5.0017      2.00000
     40      -5.0012      2.00000
     41      -4.9121      2.00000
     42      -4.8158      2.00000
     43      -4.6978      2.00000
     44      -4.6911      2.00000
     45       2.1494      2.00000
     46       2.2460      2.00000
     47       2.3114      2.00000
     48       2.7579      2.00000
     49       2.7802      2.00000
     50       2.9158      2.00000
     51       2.9398      2.00000
     52       3.1169      2.00000
     53       3.1777      2.00000
     54       3.2320      2.00000
     55       3.3552      2.00000
     56       3.3737      2.00000
     57       3.5531      2.00000
     58       3.5975      2.00000
     59       3.6285      2.00000
     60       3.6354      2.00000
     61       3.8071      2.00000
     62       3.8190      2.00000
     63       3.9953      2.00000
     64       4.0359      2.00000
     65       4.0914      2.00000
     66       4.1364      2.00000
     67       4.3617      2.00000
     68       4.4203      2.00000
     69       4.4458      2.00000
     70       4.6150      2.00000
     71       4.7826      2.00000
     72       4.8498      2.00000
     73       4.9142      2.00000
     74       4.9532      2.00000
     75       4.9627      2.00000
     76       5.1412      2.00000
     77       5.1545      2.00000
     78       5.4767      2.00000
     79       5.5524      2.00000
     80       5.6483      2.00000
     81       6.9990      2.01418
     82       7.2554      1.95507
     83       7.2780      1.87565
     84       7.4222      0.86657
     85       7.4508      0.63420
     86       7.4561      0.59354
     87       7.4633      0.53925
     88       7.4888      0.36395
     89       7.5088      0.24659
     90       7.5189      0.19509
     91       7.5323      0.13413
     92       7.5358      0.11994
     93       7.5599      0.03738
     94       7.5603      0.03614
     95       7.5654      0.02247
     96       7.5778     -0.00645
     97       7.5842     -0.01902
     98       7.5984     -0.04093
     99       7.5993     -0.04212
    100       7.6094     -0.05327
    101       7.6150     -0.05808
    102       7.6219     -0.06286
    103       7.6366     -0.06908
    104       7.6527     -0.07090

 k-point     8 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4732      2.00000
      2     -27.4689      2.00000
      3     -27.4493      2.00000
      4     -27.4468      2.00000
      5     -27.4267      2.00000
      6     -27.4250      2.00000
      7     -27.4192      2.00000
      8     -27.4168      2.00000
      9     -10.7968      2.00000
     10     -10.7542      2.00000
     11     -10.7523      2.00000
     12     -10.7143      2.00000
     13     -10.6746      2.00000
     14     -10.6667      2.00000
     15     -10.6475      2.00000
     16     -10.5580      2.00000
     17     -10.5262      2.00000
     18     -10.4785      2.00000
     19     -10.4418      2.00000
     20     -10.4409      2.00000
     21     -10.4044      2.00000
     22     -10.3705      2.00000
     23     -10.3543      2.00000
     24     -10.3174      2.00000
     25     -10.2982      2.00000
     26     -10.2883      2.00000
     27     -10.2585      2.00000
     28     -10.2305      2.00000
     29     -10.2240      2.00000
     30     -10.1592      2.00000
     31     -10.1567      2.00000
     32     -10.1410      2.00000
     33      -5.6090      2.00000
     34      -5.4390      2.00000
     35      -5.3058      2.00000
     36      -5.2707      2.00000
     37      -5.1147      2.00000
     38      -5.0898      2.00000
     39      -5.0391      2.00000
     40      -5.0030      2.00000
     41      -4.9176      2.00000
     42      -4.8924      2.00000
     43      -4.8534      2.00000
     44      -4.8141      2.00000
     45       2.2797      2.00000
     46       2.4323      2.00000
     47       2.4732      2.00000
     48       2.5953      2.00000
     49       2.6443      2.00000
     50       2.8000      2.00000
     51       2.8367      2.00000
     52       2.9456      2.00000
     53       3.1827      2.00000
     54       3.2491      2.00000
     55       3.2957      2.00000
     56       3.3573      2.00000
     57       3.3731      2.00000
     58       3.5666      2.00000
     59       3.5706      2.00000
     60       3.7709      2.00000
     61       3.8317      2.00000
     62       3.8857      2.00000
     63       3.9327      2.00000
     64       4.0088      2.00000
     65       4.1091      2.00000
     66       4.1229      2.00000
     67       4.3797      2.00000
     68       4.4246      2.00000
     69       4.4346      2.00000
     70       4.5108      2.00000
     71       4.6093      2.00000
     72       4.8180      2.00000
     73       4.8618      2.00000
     74       4.8928      2.00000
     75       4.9365      2.00000
     76       5.0621      2.00000
     77       5.1795      2.00000
     78       5.2532      2.00000
     79       5.3971      2.00000
     80       5.5943      2.00000
     81       7.2656      1.92248
     82       7.2990      1.77953
     83       7.4052      1.00977
     84       7.4135      0.93947
     85       7.4685      0.50158
     86       7.4704      0.48771
     87       7.4757      0.45040
     88       7.4927      0.33918
     89       7.5128      0.22546
     90       7.5131      0.22424
     91       7.5141      0.21902
     92       7.5298      0.14499
     93       7.5411      0.09952
     94       7.5539      0.05528
     95       7.5582      0.04246
     96       7.5594      0.03893
     97       7.5713      0.00784
     98       7.5942     -0.03518
     99       7.6060     -0.04989
    100       7.6097     -0.05353
    101       7.6285     -0.06624
    102       7.6334     -0.06813
    103       7.6375     -0.06929
    104       7.6414     -0.07011

 k-point     9 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4613      2.00000
      2     -27.4590      2.00000
      3     -27.4392      2.00000
      4     -27.4378      2.00000
      5     -27.4153      2.00000
      6     -27.4149      2.00000
      7     -27.4117      2.00000
      8     -27.4100      2.00000
      9     -10.9346      2.00000
     10     -10.9078      2.00000
     11     -10.8043      2.00000
     12     -10.7972      2.00000
     13     -10.6916      2.00000
     14     -10.6758      2.00000
     15     -10.6535      2.00000
     16     -10.6184      2.00000
     17     -10.5851      2.00000
     18     -10.5411      2.00000
     19     -10.5335      2.00000
     20     -10.5109      2.00000
     21     -10.4378      2.00000
     22     -10.3928      2.00000
     23     -10.3388      2.00000
     24     -10.3214      2.00000
     25     -10.2908      2.00000
     26     -10.2631      2.00000
     27     -10.2542      2.00000
     28     -10.2466      2.00000
     29     -10.2275      2.00000
     30     -10.1685      2.00000
     31     -10.1417      2.00000
     32     -10.1322      2.00000
     33      -5.5606      2.00000
     34      -5.4897      2.00000
     35      -5.4166      2.00000
     36      -5.2282      2.00000
     37      -5.1955      2.00000
     38      -5.1393      2.00000
     39      -5.0575      2.00000
     40      -5.0041      2.00000
     41      -4.8817      2.00000
     42      -4.7929      2.00000
     43      -4.7392      2.00000
     44      -4.7356      2.00000
     45       2.2210      2.00000
     46       2.3347      2.00000
     47       2.4211      2.00000
     48       2.5900      2.00000
     49       2.6246      2.00000
     50       2.7463      2.00000
     51       2.8242      2.00000
     52       2.9522      2.00000
     53       3.0191      2.00000
     54       3.0266      2.00000
     55       3.1896      2.00000
     56       3.3477      2.00000
     57       3.4285      2.00000
     58       3.5700      2.00000
     59       3.6426      2.00000
     60       3.7124      2.00000
     61       3.7860      2.00000
     62       3.8872      2.00000
     63       4.0096      2.00000
     64       4.0558      2.00000
     65       4.1789      2.00000
     66       4.2425      2.00000
     67       4.2456      2.00000
     68       4.3977      2.00000
     69       4.4225      2.00000
     70       4.5045      2.00000
     71       4.6221      2.00000
     72       4.7844      2.00000
     73       4.8190      2.00000
     74       4.8901      2.00000
     75       4.9425      2.00000
     76       5.0166      2.00000
     77       5.0721      2.00000
     78       5.1553      2.00000
     79       5.3842      2.00000
     80       5.3849      2.00000
     81       7.3538      1.42851
     82       7.3654      1.33856
     83       7.4044      1.01630
     84       7.4330      0.77669
     85       7.4459      0.67284
     86       7.4797      0.42320
     87       7.4854      0.38562
     88       7.4983      0.30591
     89       7.5123      0.22811
     90       7.5132      0.22329
     91       7.5233      0.17380
     92       7.5346      0.12468
     93       7.5390      0.10743
     94       7.5454      0.08368
     95       7.5760     -0.00273
     96       7.5857     -0.02154
     97       7.5872     -0.02420
     98       7.6033     -0.04687
     99       7.6130     -0.05646
    100       7.6209     -0.06224
    101       7.6330     -0.06800
    102       7.6418     -0.07016
    103       7.6470     -0.07077
    104       7.6491     -0.07088

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4557      2.00000
      2     -27.4557      2.00000
      3     -27.4344      2.00000
      4     -27.4343      2.00000
      5     -27.4096      2.00000
      6     -27.4096      2.00000
      7     -27.4088      2.00000
      8     -27.4088      2.00000
      9     -11.0069      2.00000
     10     -11.0069      2.00000
     11     -10.8637      2.00000
     12     -10.8637      2.00000
     13     -10.7479      2.00000
     14     -10.7479      2.00000
     15     -10.6660      2.00000
     16     -10.6660      2.00000
     17     -10.5323      2.00000
     18     -10.5323      2.00000
     19     -10.4528      2.00000
     20     -10.4528      2.00000
     21     -10.4424      2.00000
     22     -10.4424      2.00000
     23     -10.2959      2.00000
     24     -10.2959      2.00000
     25     -10.2952      2.00000
     26     -10.2952      2.00000
     27     -10.2450      2.00000
     28     -10.2450      2.00000
     29     -10.2019      2.00000
     30     -10.2019      2.00000
     31     -10.1310      2.00000
     32     -10.1310      2.00000
     33      -5.6120      2.00000
     34      -5.6120      2.00000
     35      -5.3813      2.00000
     36      -5.3813      2.00000
     37      -5.2287      2.00000
     38      -5.2287      2.00000
     39      -4.9144      2.00000
     40      -4.9144      2.00000
     41      -4.7863      2.00000
     42      -4.7863      2.00000
     43      -4.6955      2.00000
     44      -4.6955      2.00000
     45       2.3053      2.00000
     46       2.3053      2.00000
     47       2.4320      2.00000
     48       2.4321      2.00000
     49       2.5300      2.00000
     50       2.5300      2.00000
     51       2.8636      2.00000
     52       2.8636      2.00000
     53       2.9791      2.00000
     54       2.9791      2.00000
     55       3.2981      2.00000
     56       3.2981      2.00000
     57       3.5777      2.00000
     58       3.5777      2.00000
     59       3.6713      2.00000
     60       3.6713      2.00000
     61       3.9102      2.00000
     62       3.9102      2.00000
     63       3.9487      2.00000
     64       3.9487      2.00000
     65       4.2961      2.00000
     66       4.2961      2.00000
     67       4.3290      2.00000
     68       4.3290      2.00000
     69       4.4458      2.00000
     70       4.4459      2.00000
     71       4.6180      2.00000
     72       4.6180      2.00000
     73       4.8713      2.00000
     74       4.8713      2.00000
     75       4.8976      2.00000
     76       4.8976      2.00000
     77       5.1916      2.00000
     78       5.1916      2.00000
     79       5.3287      2.00000
     80       5.3287      2.00000
     81       7.3687      1.31238
     82       7.3687      1.31235
     83       7.3979      1.07139
     84       7.3979      1.07135
     85       7.4825      0.40463
     86       7.4825      0.40461
     87       7.4982      0.30660
     88       7.4982      0.30658
     89       7.5087      0.24700
     90       7.5087      0.24698
     91       7.5316      0.13718
     92       7.5316      0.13717
     93       7.5396      0.10489
     94       7.5396      0.10488
     95       7.5981     -0.04053
     96       7.5981     -0.04053
     97       7.5997     -0.04259
     98       7.5997     -0.04259
     99       7.6384     -0.06952
    100       7.6385     -0.06952
    101       7.6419     -0.07018
    102       7.6419     -0.07018
    103       7.6573     -0.07066
    104       7.6573     -0.07065

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4765      2.00000
      2     -27.4765      2.00000
      3     -27.4711      2.00000
      4     -27.4711      2.00000
      5     -27.4391      2.00000
      6     -27.4391      2.00000
      7     -27.4305      2.00000
      8     -27.4305      2.00000
      9     -10.9018      2.00000
     10     -10.9018      2.00000
     11     -10.7189      2.00000
     12     -10.7189      2.00000
     13     -10.6623      2.00000
     14     -10.6623      2.00000
     15     -10.5426      2.00000
     16     -10.5426      2.00000
     17     -10.4559      2.00000
     18     -10.4559      2.00000
     19     -10.2838      2.00000
     20     -10.2837      2.00000
     21     -10.2468      2.00000
     22     -10.2468      2.00000
     23     -10.2009      2.00000
     24     -10.2009      2.00000
     25     -10.1721      2.00000
     26     -10.1721      2.00000
     27     -10.1700      2.00000
     28     -10.1700      2.00000
     29     -10.1509      2.00000
     30     -10.1509      2.00000
     31     -10.1158      2.00000
     32     -10.1158      2.00000
     33      -5.7196      2.00000
     34      -5.7196      2.00000
     35      -5.4167      2.00000
     36      -5.4167      2.00000
     37      -5.1938      2.00000
     38      -5.1938      2.00000
     39      -5.1247      2.00000
     40      -5.1247      2.00000
     41      -4.8154      2.00000
     42      -4.8154      2.00000
     43      -4.6347      2.00000
     44      -4.6347      2.00000
     45       2.3184      2.00000
     46       2.3184      2.00000
     47       2.5055      2.00000
     48       2.5055      2.00000
     49       2.8508      2.00000
     50       2.8508      2.00000
     51       3.1825      2.00000
     52       3.1825      2.00000
     53       3.3198      2.00000
     54       3.3198      2.00000
     55       3.3198      2.00000
     56       3.3198      2.00000
     57       3.4443      2.00000
     58       3.4443      2.00000
     59       3.6524      2.00000
     60       3.6524      2.00000
     61       3.6868      2.00000
     62       3.6868      2.00000
     63       3.6888      2.00000
     64       3.6888      2.00000
     65       4.2455      2.00000
     66       4.2455      2.00000
     67       4.3668      2.00000
     68       4.3668      2.00000
     69       4.6488      2.00000
     70       4.6488      2.00000
     71       4.9001      2.00000
     72       4.9001      2.00000
     73       4.9962      2.00000
     74       4.9962      2.00000
     75       5.1735      2.00000
     76       5.1735      2.00000
     77       5.2883      2.00000
     78       5.2883      2.00000
     79       5.6432      2.00000
     80       5.6432      2.00000
     81       7.1824      2.06703
     82       7.1824      2.06703
     83       7.3410      1.52192
     84       7.3410      1.52191
     85       7.4549      0.60274
     86       7.4549      0.60273
     87       7.4771      0.44077
     88       7.4771      0.44076
     89       7.4938      0.33299
     90       7.4938      0.33298
     91       7.5205      0.18709
     92       7.5205      0.18709
     93       7.5749     -0.00039
     94       7.5749     -0.00039
     95       7.5851     -0.02053
     96       7.5851     -0.02054
     97       7.5930     -0.03350
     98       7.5930     -0.03350
     99       7.6020     -0.04537
    100       7.6020     -0.04537
    101       7.6223     -0.06306
    102       7.6223     -0.06306
    103       7.6651     -0.06959
    104       7.6651     -0.06959

 k-point    12 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4721      2.00000
      2     -27.4721      2.00000
      3     -27.4670      2.00000
      4     -27.4670      2.00000
      5     -27.4350      2.00000
      6     -27.4350      2.00000
      7     -27.4273      2.00000
      8     -27.4273      2.00000
      9     -10.8599      2.00000
     10     -10.8599      2.00000
     11     -10.6974      2.00000
     12     -10.6974      2.00000
     13     -10.6608      2.00000
     14     -10.6608      2.00000
     15     -10.5463      2.00000
     16     -10.5463      2.00000
     17     -10.4410      2.00000
     18     -10.4410      2.00000
     19     -10.2989      2.00000
     20     -10.2989      2.00000
     21     -10.2825      2.00000
     22     -10.2825      2.00000
     23     -10.2630      2.00000
     24     -10.2630      2.00000
     25     -10.2420      2.00000
     26     -10.2420      2.00000
     27     -10.2106      2.00000
     28     -10.2106      2.00000
     29     -10.1897      2.00000
     30     -10.1897      2.00000
     31     -10.1591      2.00000
     32     -10.1591      2.00000
     33      -5.6211      2.00000
     34      -5.6211      2.00000
     35      -5.3544      2.00000
     36      -5.3544      2.00000
     37      -5.1293      2.00000
     38      -5.1293      2.00000
     39      -5.1056      2.00000
     40      -5.1056      2.00000
     41      -4.8793      2.00000
     42      -4.8793      2.00000
     43      -4.7194      2.00000
     44      -4.7194      2.00000
     45       2.2949      2.00000
     46       2.2949      2.00000
     47       2.5140      2.00000
     48       2.5140      2.00000
     49       2.8501      2.00000
     50       2.8501      2.00000
     51       2.9824      2.00000
     52       2.9824      2.00000
     53       3.2338      2.00000
     54       3.2338      2.00000
     55       3.3672      2.00000
     56       3.3672      2.00000
     57       3.4462      2.00000
     58       3.4462      2.00000
     59       3.6832      2.00000
     60       3.6832      2.00000
     61       3.7535      2.00000
     62       3.7535      2.00000
     63       3.8955      2.00000
     64       3.8955      2.00000
     65       3.9707      2.00000
     66       3.9707      2.00000
     67       4.5131      2.00000
     68       4.5131      2.00000
     69       4.7069      2.00000
     70       4.7069      2.00000
     71       4.8458      2.00000
     72       4.8458      2.00000
     73       4.9824      2.00000
     74       4.9824      2.00000
     75       5.0843      2.00000
     76       5.0843      2.00000
     77       5.2455      2.00000
     78       5.2455      2.00000
     79       5.6105      2.00000
     80       5.6105      2.00000
     81       7.2293      2.01752
     82       7.2293      2.01752
     83       7.3815      1.20856
     84       7.3815      1.20855
     85       7.4584      0.57604
     86       7.4584      0.57603
     87       7.4823      0.40616
     88       7.4823      0.40616
     89       7.4971      0.31285
     90       7.4971      0.31285
     91       7.5169      0.20452
     92       7.5169      0.20451
     93       7.5616      0.03275
     94       7.5616      0.03274
     95       7.5871     -0.02409
     96       7.5871     -0.02409
     97       7.5904     -0.02953
     98       7.5904     -0.02953
     99       7.6031     -0.04669
    100       7.6031     -0.04669
    101       7.6199     -0.06161
    102       7.6199     -0.06161
    103       7.6463     -0.07071
    104       7.6463     -0.07071

 k-point    13 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4612      2.00000
      2     -27.4612      2.00000
      3     -27.4575      2.00000
      4     -27.4574      2.00000
      5     -27.4251      2.00000
      6     -27.4251      2.00000
      7     -27.4193      2.00000
      8     -27.4193      2.00000
      9     -10.7553      2.00000
     10     -10.7553      2.00000
     11     -10.7304      2.00000
     12     -10.7304      2.00000
     13     -10.6826      2.00000
     14     -10.6826      2.00000
     15     -10.6043      2.00000
     16     -10.6043      2.00000
     17     -10.4723      2.00000
     18     -10.4723      2.00000
     19     -10.4010      2.00000
     20     -10.4010      2.00000
     21     -10.3959      2.00000
     22     -10.3959      2.00000
     23     -10.3732      2.00000
     24     -10.3732      2.00000
     25     -10.2946      2.00000
     26     -10.2946      2.00000
     27     -10.2559      2.00000
     28     -10.2559      2.00000
     29     -10.2182      2.00000
     30     -10.2182      2.00000
     31     -10.1532      2.00000
     32     -10.1532      2.00000
     33      -5.4713      2.00000
     34      -5.4713      2.00000
     35      -5.2768      2.00000
     36      -5.2768      2.00000
     37      -5.0859      2.00000
     38      -5.0859      2.00000
     39      -5.0086      2.00000
     40      -5.0086      2.00000
     41      -4.9732      2.00000
     42      -4.9732      2.00000
     43      -4.8423      2.00000
     44      -4.8423      2.00000
     45       2.2354      2.00000
     46       2.2354      2.00000
     47       2.5148      2.00000
     48       2.5148      2.00000
     49       2.6476      2.00000
     50       2.6477      2.00000
     51       3.0156      2.00000
     52       3.0156      2.00000
     53       3.1346      2.00000
     54       3.1346      2.00000
     55       3.2765      2.00000
     56       3.2765      2.00000
     57       3.5264      2.00000
     58       3.5264      2.00000
     59       3.6134      2.00000
     60       3.6134      2.00000
     61       3.8432      2.00000
     62       3.8432      2.00000
     63       3.8984      2.00000
     64       3.8984      2.00000
     65       4.1602      2.00000
     66       4.1602      2.00000
     67       4.4317      2.00000
     68       4.4317      2.00000
     69       4.6321      2.00000
     70       4.6321      2.00000
     71       4.7563      2.00000
     72       4.7563      2.00000
     73       4.9037      2.00000
     74       4.9037      2.00000
     75       4.9903      2.00000
     76       4.9903      2.00000
     77       5.2046      2.00000
     78       5.2046      2.00000
     79       5.6144      2.00000
     80       5.6144      2.00000
     81       7.2879      1.83332
     82       7.2879      1.83331
     83       7.4323      0.78252
     84       7.4323      0.78252
     85       7.4531      0.61632
     86       7.4531      0.61631
     87       7.5009      0.29054
     88       7.5009      0.29054
     89       7.5054      0.26503
     90       7.5054      0.26503
     91       7.5296      0.14579
     92       7.5296      0.14579
     93       7.5512      0.06412
     94       7.5512      0.06412
     95       7.5724      0.00535
     96       7.5724      0.00535
     97       7.5867     -0.02331
     98       7.5867     -0.02331
     99       7.5949     -0.03614
    100       7.5949     -0.03614
    101       7.6261     -0.06516
    102       7.6261     -0.06516
    103       7.6287     -0.06633
    104       7.6287     -0.06633

 k-point    14 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4503      2.00000
      2     -27.4503      2.00000
      3     -27.4481      2.00000
      4     -27.4481      2.00000
      5     -27.4148      2.00000
      6     -27.4148      2.00000
      7     -27.4116      2.00000
      8     -27.4116      2.00000
      9     -10.8756      2.00000
     10     -10.8756      2.00000
     11     -10.8493      2.00000
     12     -10.8493      2.00000
     13     -10.6900      2.00000
     14     -10.6900      2.00000
     15     -10.6512      2.00000
     16     -10.6512      2.00000
     17     -10.5867      2.00000
     18     -10.5867      2.00000
     19     -10.4425      2.00000
     20     -10.4425      2.00000
     21     -10.3828      2.00000
     22     -10.3828      2.00000
     23     -10.3581      2.00000
     24     -10.3581      2.00000
     25     -10.2866      2.00000
     26     -10.2866      2.00000
     27     -10.2591      2.00000
     28     -10.2591      2.00000
     29     -10.2010      2.00000
     30     -10.2010      2.00000
     31     -10.1563      2.00000
     32     -10.1563      2.00000
     33      -5.4757      2.00000
     34      -5.4757      2.00000
     35      -5.3582      2.00000
     36      -5.3582      2.00000
     37      -5.1448      2.00000
     38      -5.1448      2.00000
     39      -5.0832      2.00000
     40      -5.0832      2.00000
     41      -4.8167      2.00000
     42      -4.8167      2.00000
     43      -4.7255      2.00000
     44      -4.7255      2.00000
     45       2.2973      2.00000
     46       2.2973      2.00000
     47       2.3624      2.00000
     48       2.3624      2.00000
     49       2.6128      2.00000
     50       2.6128      2.00000
     51       2.9627      2.00000
     52       2.9627      2.00000
     53       3.1025      2.00000
     54       3.1025      2.00000
     55       3.2053      2.00000
     56       3.2053      2.00000
     57       3.3218      2.00000
     58       3.3218      2.00000
     59       3.6894      2.00000
     60       3.6895      2.00000
     61       3.8447      2.00000
     62       3.8447      2.00000
     63       3.9129      2.00000
     64       3.9129      2.00000
     65       4.2400      2.00000
     66       4.2400      2.00000
     67       4.4576      2.00000
     68       4.4576      2.00000
     69       4.5297      2.00000
     70       4.5297      2.00000
     71       4.6759      2.00000
     72       4.6759      2.00000
     73       4.8014      2.00000
     74       4.8014      2.00000
     75       5.0133      2.00000
     76       5.0133      2.00000
     77       5.1604      2.00000
     78       5.1604      2.00000
     79       5.6128      2.00000
     80       5.6128      2.00000
     81       7.3265      1.62013
     82       7.3265      1.62012
     83       7.4195      0.88926
     84       7.4195      0.88924
     85       7.4685      0.50133
     86       7.4685      0.50132
     87       7.5070      0.25653
     88       7.5070      0.25652
     89       7.5271      0.15689
     90       7.5271      0.15688
     91       7.5313      0.13851
     92       7.5313      0.13850
     93       7.5509      0.06510
     94       7.5509      0.06510
     95       7.5667      0.01905
     96       7.5667      0.01904
     97       7.5975     -0.03977
     98       7.5975     -0.03978
     99       7.6075     -0.05139
    100       7.6075     -0.05139
    101       7.6409     -0.07003
    102       7.6410     -0.07003
    103       7.6491     -0.07088
    104       7.6501     -0.07091

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4451      2.00000
      2     -27.4451      2.00000
      3     -27.4451      2.00000
      4     -27.4451      2.00000
      5     -27.4095      2.00000
      6     -27.4095      2.00000
      7     -27.4095      2.00000
      8     -27.4095      2.00000
      9     -10.9354      2.00000
     10     -10.9354      2.00000
     11     -10.9354      2.00000
     12     -10.9354      2.00000
     13     -10.7289      2.00000
     14     -10.7289      2.00000
     15     -10.7289      2.00000
     16     -10.7289      2.00000
     17     -10.4842      2.00000
     18     -10.4842      2.00000
     19     -10.4842      2.00000
     20     -10.4842      2.00000
     21     -10.3466      2.00000
     22     -10.3465      2.00000
     23     -10.3465      2.00000
     24     -10.3465      2.00000
     25     -10.2726      2.00000
     26     -10.2726      2.00000
     27     -10.2726      2.00000
     28     -10.2726      2.00000
     29     -10.1747      2.00000
     30     -10.1747      2.00000
     31     -10.1747      2.00000
     32     -10.1747      2.00000
     33      -5.4767      2.00000
     34      -5.4767      2.00000
     35      -5.4767      2.00000
     36      -5.4767      2.00000
     37      -5.1340      2.00000
     38      -5.1340      2.00000
     39      -5.1340      2.00000
     40      -5.1340      2.00000
     41      -4.6926      2.00000
     42      -4.6926      2.00000
     43      -4.6926      2.00000
     44      -4.6926      2.00000
     45       2.3413      2.00000
     46       2.3413      2.00000
     47       2.3413      2.00000
     48       2.3413      2.00000
     49       2.7400      2.00000
     50       2.7400      2.00000
     51       2.7400      2.00000
     52       2.7400      2.00000
     53       3.0377      2.00000
     54       3.0377      2.00000
     55       3.0377      2.00000
     56       3.0377      2.00000
     57       3.5556      2.00000
     58       3.5556      2.00000
     59       3.5556      2.00000
     60       3.5556      2.00000
     61       3.9226      2.00000
     62       3.9226      2.00000
     63       3.9226      2.00000
     64       3.9226      2.00000
     65       4.2862      2.00000
     66       4.2862      2.00000
     67       4.2862      2.00000
     68       4.2862      2.00000
     69       4.5497      2.00000
     70       4.5497      2.00000
     71       4.5497      2.00000
     72       4.5497      2.00000
     73       4.8943      2.00000
     74       4.8943      2.00000
     75       4.8943      2.00000
     76       4.8943      2.00000
     77       5.4430      2.00000
     78       5.4430      2.00000
     79       5.4430      2.00000
     80       5.4430      2.00000
     81       7.3758      1.25510
     82       7.3758      1.25509
     83       7.3758      1.25506
     84       7.3758      1.25505
     85       7.4890      0.36255
     86       7.4890      0.36254
     87       7.4890      0.36254
     88       7.4890      0.36252
     89       7.5326      0.13290
     90       7.5326      0.13289
     91       7.5326      0.13288
     92       7.5326      0.13287
     93       7.5572      0.04528
     94       7.5572      0.04528
     95       7.5572      0.04527
     96       7.5572      0.04527
     97       7.6270     -0.06555
     98       7.6270     -0.06555
     99       7.6270     -0.06555
    100       7.6270     -0.06556
    101       7.6599     -0.07038
    102       7.6599     -0.07038
    103       7.6600     -0.07037
    104       7.6631     -0.06994

 k-point    16 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4919      2.00000
      2     -27.4919      2.00000
      3     -27.4569      2.00000
      4     -27.4569      2.00000
      5     -27.4408      2.00000
      6     -27.4408      2.00000
      7     -27.4274      2.00000
      8     -27.4274      2.00000
      9     -10.9573      2.00000
     10     -10.9573      2.00000
     11     -10.7960      2.00000
     12     -10.7960      2.00000
     13     -10.7231      2.00000
     14     -10.7230      2.00000
     15     -10.4918      2.00000
     16     -10.4918      2.00000
     17     -10.3236      2.00000
     18     -10.3236      2.00000
     19     -10.2788      2.00000
     20     -10.2788      2.00000
     21     -10.2368      2.00000
     22     -10.2368      2.00000
     23     -10.2087      2.00000
     24     -10.2087      2.00000
     25     -10.1596      2.00000
     26     -10.1596      2.00000
     27     -10.1554      2.00000
     28     -10.1554      2.00000
     29     -10.1341      2.00000
     30     -10.1341      2.00000
     31     -10.1081      2.00000
     32     -10.1081      2.00000
     33      -6.1455      2.00000
     34      -6.1455      2.00000
     35      -5.3536      2.00000
     36      -5.3536      2.00000
     37      -5.1241      2.00000
     38      -5.1241      2.00000
     39      -4.9312      2.00000
     40      -4.9312      2.00000
     41      -4.7669      2.00000
     42      -4.7669      2.00000
     43      -4.5630      2.00000
     44      -4.5630      2.00000
     45       1.8706      2.00000
     46       1.8706      2.00000
     47       2.4980      2.00000
     48       2.4980      2.00000
     49       2.8916      2.00000
     50       2.8916      2.00000
     51       3.1435      2.00000
     52       3.1435      2.00000
     53       3.1615      2.00000
     54       3.1615      2.00000
     55       3.5673      2.00000
     56       3.5673      2.00000
     57       3.6109      2.00000
     58       3.6109      2.00000
     59       3.6928      2.00000
     60       3.6928      2.00000
     61       3.8393      2.00000
     62       3.8393      2.00000
     63       4.0268      2.00000
     64       4.0268      2.00000
     65       4.3315      2.00000
     66       4.3315      2.00000
     67       4.3557      2.00000
     68       4.3557      2.00000
     69       4.5163      2.00000
     70       4.5163      2.00000
     71       4.7075      2.00000
     72       4.7075      2.00000
     73       4.8926      2.00000
     74       4.8927      2.00000
     75       5.2838      2.00000
     76       5.2838      2.00000
     77       5.3487      2.00000
     78       5.3487      2.00000
     79       5.5596      2.00000
     80       5.5596      2.00000
     81       6.8275      2.00033
     82       6.8275      2.00033
     83       7.3576      1.39944
     84       7.3576      1.39942
     85       7.4200      0.88475
     86       7.4200      0.88471
     87       7.4898      0.35739
     88       7.4898      0.35739
     89       7.5337      0.12843
     90       7.5337      0.12843
     91       7.5514      0.06324
     92       7.5514      0.06324
     93       7.5697      0.01172
     94       7.5697      0.01171
     95       7.5811     -0.01310
     96       7.5811     -0.01310
     97       7.5915     -0.03118
     98       7.5915     -0.03118
     99       7.5997     -0.04259
    100       7.5997     -0.04260
    101       7.6035     -0.04714
    102       7.6035     -0.04714
    103       7.6515     -0.07092
    104       7.6515     -0.07092

 k-point    17 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4874      2.00000
      2     -27.4874      2.00000
      3     -27.4530      2.00000
      4     -27.4530      2.00000
      5     -27.4368      2.00000
      6     -27.4368      2.00000
      7     -27.4242      2.00000
      8     -27.4242      2.00000
      9     -10.9123      2.00000
     10     -10.9123      2.00000
     11     -10.7580      2.00000
     12     -10.7580      2.00000
     13     -10.7051      2.00000
     14     -10.7051      2.00000
     15     -10.4956      2.00000
     16     -10.4956      2.00000
     17     -10.3792      2.00000
     18     -10.3792      2.00000
     19     -10.3302      2.00000
     20     -10.3302      2.00000
     21     -10.2615      2.00000
     22     -10.2615      2.00000
     23     -10.2369      2.00000
     24     -10.2369      2.00000
     25     -10.2162      2.00000
     26     -10.2162      2.00000
     27     -10.2054      2.00000
     28     -10.2054      2.00000
     29     -10.1719      2.00000
     30     -10.1719      2.00000
     31     -10.1419      2.00000
     32     -10.1419      2.00000
     33      -5.9730      2.00000
     34      -5.9730      2.00000
     35      -5.2773      2.00000
     36      -5.2773      2.00000
     37      -5.0754      2.00000
     38      -5.0754      2.00000
     39      -4.9760      2.00000
     40      -4.9760      2.00000
     41      -4.8635      2.00000
     42      -4.8635      2.00000
     43      -4.6446      2.00000
     44      -4.6446      2.00000
     45       2.0861      2.00000
     46       2.0861      2.00000
     47       2.4603      2.00000
     48       2.4603      2.00000
     49       2.9292      2.00000
     50       2.9292      2.00000
     51       3.0856      2.00000
     52       3.0856      2.00000
     53       3.2708      2.00000
     54       3.2708      2.00000
     55       3.3852      2.00000
     56       3.3852      2.00000
     57       3.5421      2.00000
     58       3.5421      2.00000
     59       3.6736      2.00000
     60       3.6736      2.00000
     61       3.9906      2.00000
     62       3.9906      2.00000
     63       3.9982      2.00000
     64       3.9982      2.00000
     65       4.0926      2.00000
     66       4.0926      2.00000
     67       4.3900      2.00000
     68       4.3900      2.00000
     69       4.5122      2.00000
     70       4.5122      2.00000
     71       4.6178      2.00000
     72       4.6178      2.00000
     73       4.9051      2.00000
     74       4.9051      2.00000
     75       5.0191      2.00000
     76       5.0191      2.00000
     77       5.4485      2.00000
     78       5.4485      2.00000
     79       5.5449      2.00000
     80       5.5449      2.00000
     81       6.9859      2.01133
     82       6.9859      2.01133
     83       7.3888      1.14829
     84       7.3888      1.14828
     85       7.4363      0.75020
     86       7.4363      0.75019
     87       7.4730      0.46928
     88       7.4730      0.46927
     89       7.5291      0.14804
     90       7.5291      0.14804
     91       7.5372      0.11416
     92       7.5372      0.11416
     93       7.5677      0.01654
     94       7.5677      0.01654
     95       7.5754     -0.00146
     96       7.5754     -0.00146
     97       7.5791     -0.00920
     98       7.5791     -0.00920
     99       7.5976     -0.03986
    100       7.5976     -0.03986
    101       7.6049     -0.04866
    102       7.6049     -0.04867
    103       7.6481     -0.07084
    104       7.6481     -0.07084

 k-point    18 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4761      2.00000
      2     -27.4761      2.00000
      3     -27.4437      2.00000
      4     -27.4437      2.00000
      5     -27.4266      2.00000
      6     -27.4266      2.00000
      7     -27.4168      2.00000
      8     -27.4168      2.00000
      9     -10.7946      2.00000
     10     -10.7946      2.00000
     11     -10.7411      2.00000
     12     -10.7411      2.00000
     13     -10.6716      2.00000
     14     -10.6716      2.00000
     15     -10.5946      2.00000
     16     -10.5946      2.00000
     17     -10.5150      2.00000
     18     -10.5150      2.00000
     19     -10.4822      2.00000
     20     -10.4822      2.00000
     21     -10.3684      2.00000
     22     -10.3684      2.00000
     23     -10.3328      2.00000
     24     -10.3328      2.00000
     25     -10.2602      2.00000
     26     -10.2602      2.00000
     27     -10.2268      2.00000
     28     -10.2268      2.00000
     29     -10.2046      2.00000
     30     -10.2046      2.00000
     31     -10.1264      2.00000
     32     -10.1264      2.00000
     33      -5.5991      2.00000
     34      -5.5991      2.00000
     35      -5.2661      2.00000
     36      -5.2661      2.00000
     37      -5.1207      2.00000
     38      -5.1207      2.00000
     39      -5.0197      2.00000
     40      -5.0197      2.00000
     41      -4.8675      2.00000
     42      -4.8675      2.00000
     43      -4.8174      2.00000
     44      -4.8174      2.00000
     45       2.4134      2.00000
     46       2.4134      2.00000
     47       2.6232      2.00000
     48       2.6232      2.00000
     49       2.8108      2.00000
     50       2.8108      2.00000
     51       2.8868      2.00000
     52       2.8868      2.00000
     53       3.1031      2.00000
     54       3.1031      2.00000
     55       3.2981      2.00000
     56       3.2981      2.00000
     57       3.5217      2.00000
     58       3.5217      2.00000
     59       3.7840      2.00000
     60       3.7841      2.00000
     61       3.8751      2.00000
     62       3.8751      2.00000
     63       3.9270      2.00000
     64       3.9270      2.00000
     65       4.1837      2.00000
     66       4.1837      2.00000
     67       4.3606      2.00000
     68       4.3606      2.00000
     69       4.4518      2.00000
     70       4.4518      2.00000
     71       4.6225      2.00000
     72       4.6225      2.00000
     73       4.6487      2.00000
     74       4.6487      2.00000
     75       5.0160      2.00000
     76       5.0160      2.00000
     77       5.2217      2.00000
     78       5.2217      2.00000
     79       5.4846      2.00000
     80       5.4846      2.00000
     81       7.2615      1.93620
     82       7.2615      1.93619
     83       7.4298      0.80323
     84       7.4298      0.80322
     85       7.4577      0.58096
     86       7.4577      0.58096
     87       7.4749      0.45589
     88       7.4749      0.45587
     89       7.5004      0.29337
     90       7.5004      0.29336
     91       7.5191      0.19412
     92       7.5191      0.19412
     93       7.5472      0.07740
     94       7.5472      0.07739
     95       7.5487      0.07235
     96       7.5487      0.07235
     97       7.5903     -0.02935
     98       7.5903     -0.02936
     99       7.6093     -0.05312
    100       7.6093     -0.05312
    101       7.6188     -0.06084
    102       7.6188     -0.06084
    103       7.6510     -0.07092
    104       7.6510     -0.07092

 k-point    19 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4649      2.00000
      2     -27.4649      2.00000
      3     -27.4343      2.00000
      4     -27.4342      2.00000
      5     -27.4155      2.00000
      6     -27.4155      2.00000
      7     -27.4101      2.00000
      8     -27.4100      2.00000
      9     -10.9487      2.00000
     10     -10.9487      2.00000
     11     -10.7311      2.00000
     12     -10.7311      2.00000
     13     -10.7086      2.00000
     14     -10.7086      2.00000
     15     -10.6539      2.00000
     16     -10.6539      2.00000
     17     -10.5723      2.00000
     18     -10.5723      2.00000
     19     -10.5034      2.00000
     20     -10.5033      2.00000
     21     -10.4506      2.00000
     22     -10.4506      2.00000
     23     -10.3541      2.00000
     24     -10.3541      2.00000
     25     -10.2595      2.00000
     26     -10.2595      2.00000
     27     -10.2361      2.00000
     28     -10.2361      2.00000
     29     -10.2017      2.00000
     30     -10.2017      2.00000
     31     -10.1104      2.00000
     32     -10.1104      2.00000
     33      -5.5950      2.00000
     34      -5.5950      2.00000
     35      -5.2650      2.00000
     36      -5.2650      2.00000
     37      -5.1458      2.00000
     38      -5.1457      2.00000
     39      -5.0650      2.00000
     40      -5.0650      2.00000
     41      -4.7976      2.00000
     42      -4.7975      2.00000
     43      -4.7685      2.00000
     44      -4.7685      2.00000
     45       2.3872      2.00000
     46       2.3872      2.00000
     47       2.4904      2.00000
     48       2.4905      2.00000
     49       2.6050      2.00000
     50       2.6050      2.00000
     51       2.9205      2.00000
     52       2.9205      2.00000
     53       3.0684      2.00000
     54       3.0684      2.00000
     55       3.3403      2.00000
     56       3.3403      2.00000
     57       3.6139      2.00000
     58       3.6139      2.00000
     59       3.7121      2.00000
     60       3.7121      2.00000
     61       3.8912      2.00000
     62       3.8912      2.00000
     63       4.0707      2.00000
     64       4.0707      2.00000
     65       4.1617      2.00000
     66       4.1617      2.00000
     67       4.3083      2.00000
     68       4.3083      2.00000
     69       4.4416      2.00000
     70       4.4416      2.00000
     71       4.6931      2.00000
     72       4.6931      2.00000
     73       4.7494      2.00000
     74       4.7494      2.00000
     75       4.9170      2.00000
     76       4.9170      2.00000
     77       4.9639      2.00000
     78       4.9639      2.00000
     79       5.3178      2.00000
     80       5.3178      2.00000
     81       7.4029      1.02915
     82       7.4029      1.02913
     83       7.4290      0.80948
     84       7.4290      0.80947
     85       7.4552      0.59990
     86       7.4552      0.59987
     87       7.4703      0.48814
     88       7.4703      0.48814
     89       7.5019      0.28496
     90       7.5019      0.28495
     91       7.5281      0.15216
     92       7.5281      0.15215
     93       7.5369      0.11565
     94       7.5369      0.11565
     95       7.5447      0.08619
     96       7.5447      0.08619
     97       7.6116     -0.05523
     98       7.6116     -0.05523
     99       7.6237     -0.06390
    100       7.6237     -0.06390
    101       7.6431     -0.07037
    102       7.6431     -0.07037
    103       7.6705     -0.06844
    104       7.6711     -0.06830

 k-point    20 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4602      2.00000
      2     -27.4602      2.00000
      3     -27.4301      2.00000
      4     -27.4301      2.00000
      5     -27.4099      2.00000
      6     -27.4099      2.00000
      7     -27.4083      2.00000
      8     -27.4083      2.00000
      9     -11.0391      2.00000
     10     -11.0391      2.00000
     11     -10.7944      2.00000
     12     -10.7944      2.00000
     13     -10.7793      2.00000
     14     -10.7793      2.00000
     15     -10.6237      2.00000
     16     -10.6237      2.00000
     17     -10.5892      2.00000
     18     -10.5892      2.00000
     19     -10.4556      2.00000
     20     -10.4556      2.00000
     21     -10.4079      2.00000
     22     -10.4079      2.00000
     23     -10.3427      2.00000
     24     -10.3427      2.00000
     25     -10.3193      2.00000
     26     -10.3193      2.00000
     27     -10.2266      2.00000
     28     -10.2266      2.00000
     29     -10.1962      2.00000
     30     -10.1962      2.00000
     31     -10.1039      2.00000
     32     -10.1039      2.00000
     33      -5.6989      2.00000
     34      -5.6989      2.00000
     35      -5.2845      2.00000
     36      -5.2845      2.00000
     37      -5.2473      2.00000
     38      -5.2473      2.00000
     39      -4.8421      2.00000
     40      -4.8421      2.00000
     41      -4.8218      2.00000
     42      -4.8218      2.00000
     43      -4.7351      2.00000
     44      -4.7351      2.00000
     45       2.2411      2.00000
     46       2.2411      2.00000
     47       2.4385      2.00000
     48       2.4385      2.00000
     49       2.6050      2.00000
     50       2.6050      2.00000
     51       2.7702      2.00000
     52       2.7702      2.00000
     53       3.0816      2.00000
     54       3.0816      2.00000
     55       3.5335      2.00000
     56       3.5335      2.00000
     57       3.5810      2.00000
     58       3.5811      2.00000
     59       3.7205      2.00000
     60       3.7205      2.00000
     61       3.9575      2.00000
     62       3.9575      2.00000
     63       4.0637      2.00000
     64       4.0637      2.00000
     65       4.2115      2.00000
     66       4.2115      2.00000
     67       4.3340      2.00000
     68       4.3340      2.00000
     69       4.4606      2.00000
     70       4.4606      2.00000
     71       4.5282      2.00000
     72       4.5282      2.00000
     73       4.8733      2.00000
     74       4.8733      2.00000
     75       4.8773      2.00000
     76       4.8773      2.00000
     77       4.9920      2.00000
     78       4.9920      2.00000
     79       5.1832      2.00000
     80       5.1832      2.00000
     81       7.4015      1.04142
     82       7.4015      1.04139
     83       7.4076      0.98939
     84       7.4076      0.98938
     85       7.4647      0.52908
     86       7.4647      0.52907
     87       7.4901      0.35553
     88       7.4901      0.35549
     89       7.5153      0.21271
     90       7.5153      0.21270
     91       7.5214      0.18297
     92       7.5214      0.18295
     93       7.5402      0.10265
     94       7.5402      0.10265
     95       7.5486      0.07265
     96       7.5486      0.07264
     97       7.6247     -0.06441
     98       7.6247     -0.06441
     99       7.6431     -0.07036
    100       7.6431     -0.07036
    101       7.6477     -0.07081
    102       7.6477     -0.07081
    103       7.6808     -0.06549
    104       7.6858     -0.06376

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4866      2.00000
      2     -27.4866      2.00000
      3     -27.4612      2.00000
      4     -27.4612      2.00000
      5     -27.4401      2.00000
      6     -27.4401      2.00000
      7     -27.4287      2.00000
      8     -27.4287      2.00000
      9     -10.9142      2.00000
     10     -10.9142      2.00000
     11     -10.7969      2.00000
     12     -10.7969      2.00000
     13     -10.7001      2.00000
     14     -10.7001      2.00000
     15     -10.4904      2.00000
     16     -10.4904      2.00000
     17     -10.3668      2.00000
     18     -10.3668      2.00000
     19     -10.2805      2.00000
     20     -10.2805      2.00000
     21     -10.2446      2.00000
     22     -10.2446      2.00000
     23     -10.2235      2.00000
     24     -10.2235      2.00000
     25     -10.1653      2.00000
     26     -10.1653      2.00000
     27     -10.1577      2.00000
     28     -10.1576      2.00000
     29     -10.1462      2.00000
     30     -10.1462      2.00000
     31     -10.1117      2.00000
     32     -10.1117      2.00000
     33      -5.9803      2.00000
     34      -5.9803      2.00000
     35      -5.3396      2.00000
     36      -5.3396      2.00000
     37      -5.1662      2.00000
     38      -5.1662      2.00000
     39      -5.0193      2.00000
     40      -5.0193      2.00000
     41      -4.7706      2.00000
     42      -4.7706      2.00000
     43      -4.6184      2.00000
     44      -4.6184      2.00000
     45       2.0165      2.00000
     46       2.0165      2.00000
     47       2.5674      2.00000
     48       2.5674      2.00000
     49       2.9734      2.00000
     50       2.9734      2.00000
     51       3.1363      2.00000
     52       3.1364      2.00000
     53       3.2700      2.00000
     54       3.2700      2.00000
     55       3.2941      2.00000
     56       3.2941      2.00000
     57       3.4701      2.00000
     58       3.4702      2.00000
     59       3.6163      2.00000
     60       3.6163      2.00000
     61       3.8589      2.00000
     62       3.8589      2.00000
     63       3.9189      2.00000
     64       3.9189      2.00000
     65       4.2480      2.00000
     66       4.2480      2.00000
     67       4.4837      2.00000
     68       4.4837      2.00000
     69       4.6704      2.00000
     70       4.6704      2.00000
     71       4.6863      2.00000
     72       4.6863      2.00000
     73       4.9209      2.00000
     74       4.9209      2.00000
     75       5.1532      2.00000
     76       5.1532      2.00000
     77       5.2888      2.00000
     78       5.2888      2.00000
     79       5.6884      2.00000
     80       5.6884      2.00000
     81       6.9906      2.01230
     82       6.9906      2.01230
     83       7.3627      1.36014
     84       7.3627      1.36012
     85       7.4259      0.83571
     86       7.4259      0.83567
     87       7.4836      0.39738
     88       7.4836      0.39737
     89       7.5210      0.18476
     90       7.5210      0.18474
     91       7.5462      0.08098
     92       7.5462      0.08097
     93       7.5609      0.03456
     94       7.5609      0.03455
     95       7.5833     -0.01729
     96       7.5833     -0.01729
     97       7.5952     -0.03668
     98       7.5952     -0.03668
     99       7.6008     -0.04396
    100       7.6008     -0.04396
    101       7.6146     -0.05778
    102       7.6146     -0.05778
    103       7.6531     -0.07089
    104       7.6531     -0.07089

 k-point    22 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4822      2.00000
      2     -27.4822      2.00000
      3     -27.4574      2.00000
      4     -27.4574      2.00000
      5     -27.4361      2.00000
      6     -27.4361      2.00000
      7     -27.4255      2.00000
      8     -27.4255      2.00000
      9     -10.8733      2.00000
     10     -10.8733      2.00000
     11     -10.7614      2.00000
     12     -10.7614      2.00000
     13     -10.6875      2.00000
     14     -10.6875      2.00000
     15     -10.4843      2.00000
     16     -10.4843      2.00000
     17     -10.4173      2.00000
     18     -10.4173      2.00000
     19     -10.3234      2.00000
     20     -10.3234      2.00000
     21     -10.2682      2.00000
     22     -10.2682      2.00000
     23     -10.2316      2.00000
     24     -10.2316      2.00000
     25     -10.2270      2.00000
     26     -10.2270      2.00000
     27     -10.2143      2.00000
     28     -10.2143      2.00000
     29     -10.1845      2.00000
     30     -10.1845      2.00000
     31     -10.1603      2.00000
     32     -10.1603      2.00000
     33      -5.8352      2.00000
     34      -5.8352      2.00000
     35      -5.2732      2.00000
     36      -5.2732      2.00000
     37      -5.1327      2.00000
     38      -5.1327      2.00000
     39      -5.0172      2.00000
     40      -5.0172      2.00000
     41      -4.8470      2.00000
     42      -4.8470      2.00000
     43      -4.7041      2.00000
     44      -4.7041      2.00000
     45       2.1536      2.00000
     46       2.1536      2.00000
     47       2.5165      2.00000
     48       2.5165      2.00000
     49       2.9617      2.00000
     50       2.9617      2.00000
     51       3.0545      2.00000
     52       3.0545      2.00000
     53       3.1444      2.00000
     54       3.1444      2.00000
     55       3.3770      2.00000
     56       3.3770      2.00000
     57       3.5264      2.00000
     58       3.5264      2.00000
     59       3.5925      2.00000
     60       3.5925      2.00000
     61       3.8257      2.00000
     62       3.8257      2.00000
     63       3.9964      2.00000
     64       3.9964      2.00000
     65       4.1466      2.00000
     66       4.1466      2.00000
     67       4.4718      2.00000
     68       4.4718      2.00000
     69       4.5772      2.00000
     70       4.5772      2.00000
     71       4.7624      2.00000
     72       4.7624      2.00000
     73       4.8437      2.00000
     74       4.8437      2.00000
     75       5.0368      2.00000
     76       5.0368      2.00000
     77       5.3503      2.00000
     78       5.3503      2.00000
     79       5.6208      2.00000
     80       5.6208      2.00000
     81       7.1053      2.05481
     82       7.1053      2.05481
     83       7.3882      1.15308
     84       7.3882      1.15307
     85       7.4500      0.64013
     86       7.4500      0.64010
     87       7.4683      0.50279
     88       7.4683      0.50278
     89       7.5166      0.20638
     90       7.5166      0.20637
     91       7.5387      0.10864
     92       7.5387      0.10863
     93       7.5565      0.04738
     94       7.5565      0.04737
     95       7.5747      0.00010
     96       7.5747      0.00010
     97       7.5876     -0.02488
     98       7.5876     -0.02489
     99       7.6059     -0.04971
    100       7.6059     -0.04971
    101       7.6174     -0.05986
    102       7.6174     -0.05986
    103       7.6451     -0.07060
    104       7.6451     -0.07060

 k-point    23 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4712      2.00000
      2     -27.4712      2.00000
      3     -27.4480      2.00000
      4     -27.4480      2.00000
      5     -27.4261      2.00000
      6     -27.4261      2.00000
      7     -27.4179      2.00000
      8     -27.4179      2.00000
      9     -10.7727      2.00000
     10     -10.7727      2.00000
     11     -10.7347      2.00000
     12     -10.7347      2.00000
     13     -10.6782      2.00000
     14     -10.6781      2.00000
     15     -10.6050      2.00000
     16     -10.6050      2.00000
     17     -10.5067      2.00000
     18     -10.5067      2.00000
     19     -10.4447      2.00000
     20     -10.4447      2.00000
     21     -10.3849      2.00000
     22     -10.3849      2.00000
     23     -10.3354      2.00000
     24     -10.3354      2.00000
     25     -10.2689      2.00000
     26     -10.2689      2.00000
     27     -10.2348      2.00000
     28     -10.2348      2.00000
     29     -10.2077      2.00000
     30     -10.2077      2.00000
     31     -10.1540      2.00000
     32     -10.1540      2.00000
     33      -5.5409      2.00000
     34      -5.5409      2.00000
     35      -5.2741      2.00000
     36      -5.2741      2.00000
     37      -5.1014      2.00000
     38      -5.1014      2.00000
     39      -5.0172      2.00000
     40      -5.0172      2.00000
     41      -4.8946      2.00000
     42      -4.8946      2.00000
     43      -4.8462      2.00000
     44      -4.8462      2.00000
     45       2.3717      2.00000
     46       2.3717      2.00000
     47       2.4922      2.00000
     48       2.4922      2.00000
     49       2.6770      2.00000
     50       2.6770      2.00000
     51       2.9978      2.00000
     52       2.9978      2.00000
     53       3.1575      2.00000
     54       3.1575      2.00000
     55       3.3309      2.00000
     56       3.3309      2.00000
     57       3.5260      2.00000
     58       3.5260      2.00000
     59       3.6571      2.00000
     60       3.6571      2.00000
     61       3.8354      2.00000
     62       3.8354      2.00000
     63       3.9070      2.00000
     64       3.9070      2.00000
     65       4.1628      2.00000
     66       4.1628      2.00000
     67       4.4410      2.00000
     68       4.4410      2.00000
     69       4.5095      2.00000
     70       4.5095      2.00000
     71       4.6810      2.00000
     72       4.6810      2.00000
     73       4.7572      2.00000
     74       4.7572      2.00000
     75       5.0344      2.00000
     76       5.0344      2.00000
     77       5.2889      2.00000
     78       5.2889      2.00000
     79       5.4810      2.00000
     80       5.4810      2.00000
     81       7.2892      1.82723
     82       7.2892      1.82722
     83       7.4093      0.97520
     84       7.4093      0.97519
     85       7.4557      0.59636
     86       7.4557      0.59635
     87       7.4949      0.32586
     88       7.4949      0.32585
     89       7.5063      0.26002
     90       7.5063      0.26001
     91       7.5238      0.17189
     92       7.5238      0.17188
     93       7.5418      0.09658
     94       7.5418      0.09658
     95       7.5649      0.02370
     96       7.5649      0.02370
     97       7.5877     -0.02498
     98       7.5877     -0.02498
     99       7.6110     -0.05470
    100       7.6110     -0.05470
    101       7.6302     -0.06698
    102       7.6302     -0.06698
    103       7.6385     -0.06954
    104       7.6387     -0.06958

 k-point    24 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4602      2.00000
      2     -27.4602      2.00000
      3     -27.4383      2.00000
      4     -27.4383      2.00000
      5     -27.4152      2.00000
      6     -27.4152      2.00000
      7     -27.4107      2.00000
      8     -27.4107      2.00000
      9     -10.9213      2.00000
     10     -10.9213      2.00000
     11     -10.7773      2.00000
     12     -10.7773      2.00000
     13     -10.7357      2.00000
     14     -10.7357      2.00000
     15     -10.6247      2.00000
     16     -10.6247      2.00000
     17     -10.5515      2.00000
     18     -10.5514      2.00000
     19     -10.4983      2.00000
     20     -10.4983      2.00000
     21     -10.4406      2.00000
     22     -10.4406      2.00000
     23     -10.3291      2.00000
     24     -10.3291      2.00000
     25     -10.2737      2.00000
     26     -10.2737      2.00000
     27     -10.2455      2.00000
     28     -10.2455      2.00000
     29     -10.1956      2.00000
     30     -10.1956      2.00000
     31     -10.1413      2.00000
     32     -10.1413      2.00000
     33      -5.5356      2.00000
     34      -5.5356      2.00000
     35      -5.3237      2.00000
     36      -5.3237      2.00000
     37      -5.1684      2.00000
     38      -5.1684      2.00000
     39      -5.0208      2.00000
     40      -5.0208      2.00000
     41      -4.8360      2.00000
     42      -4.8360      2.00000
     43      -4.7359      2.00000
     44      -4.7359      2.00000
     45       2.2775      2.00000
     46       2.2775      2.00000
     47       2.4723      2.00000
     48       2.4723      2.00000
     49       2.7404      2.00000
     50       2.7404      2.00000
     51       2.8558      2.00000
     52       2.8558      2.00000
     53       3.0212      2.00000
     54       3.0212      2.00000
     55       3.2889      2.00000
     56       3.2889      2.00000
     57       3.4593      2.00000
     58       3.4593      2.00000
     59       3.6689      2.00000
     60       3.6689      2.00000
     61       3.9102      2.00000
     62       3.9102      2.00000
     63       3.9686      2.00000
     64       3.9686      2.00000
     65       4.2364      2.00000
     66       4.2364      2.00000
     67       4.3179      2.00000
     68       4.3179      2.00000
     69       4.5068      2.00000
     70       4.5068      2.00000
     71       4.6989      2.00000
     72       4.6989      2.00000
     73       4.7943      2.00000
     74       4.7943      2.00000
     75       4.9821      2.00000
     76       4.9821      2.00000
     77       5.1196      2.00000
     78       5.1196      2.00000
     79       5.4113      2.00000
     80       5.4113      2.00000
     81       7.3517      1.44417
     82       7.3517      1.44416
     83       7.4235      0.85597
     84       7.4235      0.85597
     85       7.4666      0.51527
     86       7.4666      0.51524
     87       7.4872      0.37392
     88       7.4872      0.37391
     89       7.5147      0.21573
     90       7.5147      0.21572
     91       7.5322      0.13461
     92       7.5322      0.13460
     93       7.5439      0.08922
     94       7.5439      0.08921
     95       7.5614      0.03328
     96       7.5614      0.03327
     97       7.6088     -0.05266
     98       7.6088     -0.05266
     99       7.6201     -0.06175
    100       7.6201     -0.06175
    101       7.6380     -0.06942
    102       7.6380     -0.06942
    103       7.6474     -0.07080
    104       7.6474     -0.07080

 k-point    25 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4558      2.00000
      2     -27.4558      2.00000
      3     -27.4343      2.00000
      4     -27.4343      2.00000
      5     -27.4098      2.00000
      6     -27.4098      2.00000
      7     -27.4087      2.00000
      8     -27.4087      2.00000
      9     -11.0064      2.00000
     10     -11.0064      2.00000
     11     -10.8458      2.00000
     12     -10.8458      2.00000
     13     -10.7838      2.00000
     14     -10.7838      2.00000
     15     -10.6562      2.00000
     16     -10.6562      2.00000
     17     -10.5294      2.00000
     18     -10.5294      2.00000
     19     -10.4605      2.00000
     20     -10.4605      2.00000
     21     -10.4113      2.00000
     22     -10.4113      2.00000
     23     -10.3156      2.00000
     24     -10.3155      2.00000
     25     -10.2948      2.00000
     26     -10.2948      2.00000
     27     -10.2514      2.00000
     28     -10.2514      2.00000
     29     -10.1919      2.00000
     30     -10.1919      2.00000
     31     -10.1342      2.00000
     32     -10.1342      2.00000
     33      -5.6133      2.00000
     34      -5.6133      2.00000
     35      -5.3576      2.00000
     36      -5.3576      2.00000
     37      -5.2584      2.00000
     38      -5.2584      2.00000
     39      -4.9137      2.00000
     40      -4.9137      2.00000
     41      -4.7574      2.00000
     42      -4.7574      2.00000
     43      -4.7178      2.00000
     44      -4.7178      2.00000
     45       2.2883      2.00000
     46       2.2883      2.00000
     47       2.4027      2.00000
     48       2.4027      2.00000
     49       2.6295      2.00000
     50       2.6295      2.00000
     51       2.8057      2.00000
     52       2.8057      2.00000
     53       3.0771      2.00000
     54       3.0771      2.00000
     55       3.2468      2.00000
     56       3.2468      2.00000
     57       3.3882      2.00000
     58       3.3882      2.00000
     59       3.7346      2.00000
     60       3.7346      2.00000
     61       3.9855      2.00000
     62       3.9855      2.00000
     63       4.0008      2.00000
     64       4.0008      2.00000
     65       4.2293      2.00000
     66       4.2293      2.00000
     67       4.3082      2.00000
     68       4.3082      2.00000
     69       4.5158      2.00000
     70       4.5158      2.00000
     71       4.6124      2.00000
     72       4.6124      2.00000
     73       4.8427      2.00000
     74       4.8427      2.00000
     75       4.9110      2.00000
     76       4.9110      2.00000
     77       5.1992      2.00000
     78       5.1992      2.00000
     79       5.3231      2.00000
     80       5.3231      2.00000
     81       7.3626      1.36076
     82       7.3626      1.36073
     83       7.3973      1.07691
     84       7.3973      1.07687
     85       7.4913      0.34795
     86       7.4913      0.34793
     87       7.4924      0.34119
     88       7.4924      0.34116
     89       7.5155      0.21182
     90       7.5155      0.21181
     91       7.5304      0.14248
     92       7.5304      0.14247
     93       7.5449      0.08536
     94       7.5449      0.08535
     95       7.5660      0.02098
     96       7.5660      0.02097
     97       7.6206     -0.06206
     98       7.6206     -0.06206
     99       7.6392     -0.06969
    100       7.6392     -0.06969
    101       7.6435     -0.07042
    102       7.6435     -0.07042
    103       7.6619     -0.07011
    104       7.6620     -0.07010

 k-point    26 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4756      2.00000
      2     -27.4756      2.00000
      3     -27.4720      2.00000
      4     -27.4720      2.00000
      5     -27.4384      2.00000
      6     -27.4384      2.00000
      7     -27.4311      2.00000
      8     -27.4311      2.00000
      9     -10.8738      2.00000
     10     -10.8738      2.00000
     11     -10.7909      2.00000
     12     -10.7909      2.00000
     13     -10.6129      2.00000
     14     -10.6129      2.00000
     15     -10.5647      2.00000
     16     -10.5647      2.00000
     17     -10.4335      2.00000
     18     -10.4335      2.00000
     19     -10.2617      2.00000
     20     -10.2617      2.00000
     21     -10.2481      2.00000
     22     -10.2481      2.00000
     23     -10.1973      2.00000
     24     -10.1973      2.00000
     25     -10.1966      2.00000
     26     -10.1966      2.00000
     27     -10.1809      2.00000
     28     -10.1809      2.00000
     29     -10.1431      2.00000
     30     -10.1431      2.00000
     31     -10.1183      2.00000
     32     -10.1183      2.00000
     33      -5.6582      2.00000
     34      -5.6582      2.00000
     35      -5.5303      2.00000
     36      -5.5303      2.00000
     37      -5.1860      2.00000
     38      -5.1860      2.00000
     39      -5.0717      2.00000
     40      -5.0717      2.00000
     41      -4.7952      2.00000
     42      -4.7952      2.00000
     43      -4.6633      2.00000
     44      -4.6633      2.00000
     45       2.3257      2.00000
     46       2.3257      2.00000
     47       2.4977      2.00000
     48       2.4977      2.00000
     49       2.8080      2.00000
     50       2.8080      2.00000
     51       3.2320      2.00000
     52       3.2320      2.00000
     53       3.3221      2.00000
     54       3.3221      2.00000
     55       3.3406      2.00000
     56       3.3406      2.00000
     57       3.4034      2.00000
     58       3.4034      2.00000
     59       3.5631      2.00000
     60       3.5631      2.00000
     61       3.7581      2.00000
     62       3.7581      2.00000
     63       3.8595      2.00000
     64       3.8595      2.00000
     65       4.1979      2.00000
     66       4.1979      2.00000
     67       4.2415      2.00000
     68       4.2415      2.00000
     69       4.6606      2.00000
     70       4.6606      2.00000
     71       4.7769      2.00000
     72       4.7769      2.00000
     73       5.0286      2.00000
     74       5.0286      2.00000
     75       5.2784      2.00000
     76       5.2784      2.00000
     77       5.3947      2.00000
     78       5.3947      2.00000
     79       5.5307      2.00000
     80       5.5307      2.00000
     81       7.1796      2.06805
     82       7.1796      2.06805
     83       7.3543      1.42459
     84       7.3543      1.42458
     85       7.4660      0.51959
     86       7.4660      0.51959
     87       7.4661      0.51892
     88       7.4661      0.51892
     89       7.4940      0.33143
     90       7.4940      0.33143
     91       7.5175      0.20166
     92       7.5175      0.20165
     93       7.5784     -0.00769
     94       7.5784     -0.00769
     95       7.5799     -0.01071
     96       7.5799     -0.01072
     97       7.5971     -0.03928
     98       7.5971     -0.03928
     99       7.5985     -0.04113
    100       7.5985     -0.04113
    101       7.6214     -0.06253
    102       7.6214     -0.06253
    103       7.6672     -0.06918
    104       7.6672     -0.06918

 k-point    27 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4715      2.00000
      2     -27.4715      2.00000
      3     -27.4680      2.00000
      4     -27.4680      2.00000
      5     -27.4345      2.00000
      6     -27.4345      2.00000
      7     -27.4278      2.00000
      8     -27.4278      2.00000
      9     -10.8355      2.00000
     10     -10.8355      2.00000
     11     -10.7622      2.00000
     12     -10.7622      2.00000
     13     -10.6048      2.00000
     14     -10.6048      2.00000
     15     -10.5774      2.00000
     16     -10.5774      2.00000
     17     -10.4232      2.00000
     18     -10.4232      2.00000
     19     -10.3030      2.00000
     20     -10.3030      2.00000
     21     -10.2734      2.00000
     22     -10.2734      2.00000
     23     -10.2600      2.00000
     24     -10.2600      2.00000
     25     -10.2299      2.00000
     26     -10.2299      2.00000
     27     -10.2042      2.00000
     28     -10.2042      2.00000
     29     -10.1941      2.00000
     30     -10.1941      2.00000
     31     -10.1840      2.00000
     32     -10.1840      2.00000
     33      -5.5795      2.00000
     34      -5.5795      2.00000
     35      -5.4396      2.00000
     36      -5.4396      2.00000
     37      -5.1272      2.00000
     38      -5.1272      2.00000
     39      -5.0493      2.00000
     40      -5.0493      2.00000
     41      -4.8713      2.00000
     42      -4.8713      2.00000
     43      -4.7421      2.00000
     44      -4.7421      2.00000
     45       2.3110      2.00000
     46       2.3110      2.00000
     47       2.4942      2.00000
     48       2.4942      2.00000
     49       2.7866      2.00000
     50       2.7866      2.00000
     51       3.0499      2.00000
     52       3.0499      2.00000
     53       3.2784      2.00000
     54       3.2784      2.00000
     55       3.3984      2.00000
     56       3.3984      2.00000
     57       3.4181      2.00000
     58       3.4181      2.00000
     59       3.5654      2.00000
     60       3.5654      2.00000
     61       3.8525      2.00000
     62       3.8525      2.00000
     63       3.8612      2.00000
     64       3.8612      2.00000
     65       4.0019      2.00000
     66       4.0019      2.00000
     67       4.4918      2.00000
     68       4.4918      2.00000
     69       4.7887      2.00000
     70       4.7887      2.00000
     71       4.8537      2.00000
     72       4.8537      2.00000
     73       4.8606      2.00000
     74       4.8606      2.00000
     75       5.0294      2.00000
     76       5.0294      2.00000
     77       5.3287      2.00000
     78       5.3287      2.00000
     79       5.5978      2.00000
     80       5.5978      2.00000
     81       7.2338      2.00892
     82       7.2338      2.00892
     83       7.3943      1.10193
     84       7.3943      1.10193
     85       7.4608      0.55812
     86       7.4608      0.55811
     87       7.4697      0.49255
     88       7.4697      0.49255
     89       7.4940      0.33169
     90       7.4940      0.33169
     91       7.5213      0.18350
     92       7.5213      0.18350
     93       7.5620      0.03156
     94       7.5620      0.03156
     95       7.5815     -0.01392
     96       7.5815     -0.01392
     97       7.5988     -0.04149
     98       7.5988     -0.04149
     99       7.5999     -0.04283
    100       7.5999     -0.04283
    101       7.6213     -0.06248
    102       7.6213     -0.06248
    103       7.6442     -0.07051
    104       7.6442     -0.07051

 k-point    28 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4607      2.00000
      2     -27.4607      2.00000
      3     -27.4581      2.00000
      4     -27.4581      2.00000
      5     -27.4247      2.00000
      6     -27.4247      2.00000
      7     -27.4196      2.00000
      8     -27.4196      2.00000
      9     -10.7447      2.00000
     10     -10.7447      2.00000
     11     -10.7317      2.00000
     12     -10.7317      2.00000
     13     -10.6665      2.00000
     14     -10.6665      2.00000
     15     -10.6486      2.00000
     16     -10.6486      2.00000
     17     -10.4387      2.00000
     18     -10.4387      2.00000
     19     -10.4286      2.00000
     20     -10.4286      2.00000
     21     -10.3817      2.00000
     22     -10.3817      2.00000
     23     -10.3771      2.00000
     24     -10.3771      2.00000
     25     -10.2901      2.00000
     26     -10.2901      2.00000
     27     -10.2497      2.00000
     28     -10.2497      2.00000
     29     -10.2053      2.00000
     30     -10.2053      2.00000
     31     -10.1740      2.00000
     32     -10.1740      2.00000
     33      -5.4606      2.00000
     34      -5.4606      2.00000
     35      -5.3028      2.00000
     36      -5.3028      2.00000
     37      -5.0820      2.00000
     38      -5.0820      2.00000
     39      -5.0088      2.00000
     40      -5.0088      2.00000
     41      -4.9235      2.00000
     42      -4.9235      2.00000
     43      -4.8804      2.00000
     44      -4.8804      2.00000
     45       2.2869      2.00000
     46       2.2869      2.00000
     47       2.4338      2.00000
     48       2.4338      2.00000
     49       2.6562      2.00000
     50       2.6562      2.00000
     51       2.9941      2.00000
     52       2.9941      2.00000
     53       3.1525      2.00000
     54       3.1525      2.00000
     55       3.3639      2.00000
     56       3.3639      2.00000
     57       3.4694      2.00000
     58       3.4695      2.00000
     59       3.6295      2.00000
     60       3.6295      2.00000
     61       3.8148      2.00000
     62       3.8148      2.00000
     63       3.8741      2.00000
     64       3.8741      2.00000
     65       4.1706      2.00000
     66       4.1706      2.00000
     67       4.5031      2.00000
     68       4.5031      2.00000
     69       4.5829      2.00000
     70       4.5829      2.00000
     71       4.8274      2.00000
     72       4.8274      2.00000
     73       4.8911      2.00000
     74       4.8911      2.00000
     75       4.9589      2.00000
     76       4.9589      2.00000
     77       5.1615      2.00000
     78       5.1615      2.00000
     79       5.6193      2.00000
     80       5.6193      2.00000
     81       7.2966      1.79154
     82       7.2966      1.79153
     83       7.4423      0.70106
     84       7.4423      0.70106
     85       7.4464      0.66859
     86       7.4464      0.66858
     87       7.4734      0.46677
     88       7.4734      0.46677
     89       7.5251      0.16558
     90       7.5251      0.16558
     91       7.5256      0.16348
     92       7.5256      0.16347
     93       7.5485      0.07305
     94       7.5485      0.07305
     95       7.5838     -0.01813
     96       7.5838     -0.01813
     97       7.5898     -0.02856
     98       7.5898     -0.02857
     99       7.5939     -0.03474
    100       7.5939     -0.03474
    101       7.6262     -0.06518
    102       7.6262     -0.06518
    103       7.6287     -0.06635
    104       7.6287     -0.06635

 k-point    29 :       0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4499      2.00000
      2     -27.4499      2.00000
      3     -27.4485      2.00000
      4     -27.4485      2.00000
      5     -27.4146      2.00000
      6     -27.4146      2.00000
      7     -27.4117      2.00000
      8     -27.4117      2.00000
      9     -10.8680      2.00000
     10     -10.8680      2.00000
     11     -10.8464      2.00000
     12     -10.8464      2.00000
     13     -10.7038      2.00000
     14     -10.7038      2.00000
     15     -10.6886      2.00000
     16     -10.6886      2.00000
     17     -10.5142      2.00000
     18     -10.5142      2.00000
     19     -10.4787      2.00000
     20     -10.4787      2.00000
     21     -10.3720      2.00000
     22     -10.3720      2.00000
     23     -10.3616      2.00000
     24     -10.3616      2.00000
     25     -10.2819      2.00000
     26     -10.2819      2.00000
     27     -10.2667      2.00000
     28     -10.2667      2.00000
     29     -10.1868      2.00000
     30     -10.1868      2.00000
     31     -10.1704      2.00000
     32     -10.1704      2.00000
     33      -5.4491      2.00000
     34      -5.4491      2.00000
     35      -5.3913      2.00000
     36      -5.3913      2.00000
     37      -5.1257      2.00000
     38      -5.1257      2.00000
     39      -5.1041      2.00000
     40      -5.1041      2.00000
     41      -4.7819      2.00000
     42      -4.7819      2.00000
     43      -4.7521      2.00000
     44      -4.7521      2.00000
     45       2.3395      2.00000
     46       2.3395      2.00000
     47       2.3425      2.00000
     48       2.3425      2.00000
     49       2.5716      2.00000
     50       2.5716      2.00000
     51       2.9392      2.00000
     52       2.9392      2.00000
     53       3.1244      2.00000
     54       3.1244      2.00000
     55       3.2456      2.00000
     56       3.2456      2.00000
     57       3.3419      2.00000
     58       3.3419      2.00000
     59       3.6203      2.00000
     60       3.6203      2.00000
     61       3.8940      2.00000
     62       3.8940      2.00000
     63       3.9065      2.00000
     64       3.9065      2.00000
     65       4.2939      2.00000
     66       4.2939      2.00000
     67       4.4174      2.00000
     68       4.4174      2.00000
     69       4.4412      2.00000
     70       4.4412      2.00000
     71       4.6468      2.00000
     72       4.6468      2.00000
     73       4.9299      2.00000
     74       4.9299      2.00000
     75       4.9402      2.00000
     76       4.9402      2.00000
     77       5.2254      2.00000
     78       5.2254      2.00000
     79       5.5872      2.00000
     80       5.5872      2.00000
     81       7.3187      1.66889
     82       7.3187      1.66889
     83       7.4236      0.85512
     84       7.4236      0.85511
     85       7.4808      0.41602
     86       7.4808      0.41602
     87       7.4841      0.39392
     88       7.4841      0.39392
     89       7.5280      0.15269
     90       7.5280      0.15268
     91       7.5339      0.12772
     92       7.5339      0.12772
     93       7.5572      0.04531
     94       7.5572      0.04531
     95       7.5632      0.02833
     96       7.5632      0.02832
     97       7.6059     -0.04975
     98       7.6059     -0.04975
     99       7.6092     -0.05310
    100       7.6093     -0.05313
    101       7.6398     -0.06981
    102       7.6400     -0.06985
    103       7.6491     -0.07088
    104       7.6532     -0.07089

 k-point    30 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4450      2.00000
      2     -27.4450      2.00000
      3     -27.4450      2.00000
      4     -27.4450      2.00000
      5     -27.4094      2.00000
      6     -27.4094      2.00000
      7     -27.4094      2.00000
      8     -27.4094      2.00000
      9     -10.9316      2.00000
     10     -10.9316      2.00000
     11     -10.9316      2.00000
     12     -10.9316      2.00000
     13     -10.7406      2.00000
     14     -10.7406      2.00000
     15     -10.7406      2.00000
     16     -10.7406      2.00000
     17     -10.4679      2.00000
     18     -10.4679      2.00000
     19     -10.4679      2.00000
     20     -10.4679      2.00000
     21     -10.3497      2.00000
     22     -10.3497      2.00000
     23     -10.3497      2.00000
     24     -10.3497      2.00000
     25     -10.2774      2.00000
     26     -10.2774      2.00000
     27     -10.2774      2.00000
     28     -10.2773      2.00000
     29     -10.1751      2.00000
     30     -10.1751      2.00000
     31     -10.1751      2.00000
     32     -10.1751      2.00000
     33      -5.4734      2.00000
     34      -5.4734      2.00000
     35      -5.4734      2.00000
     36      -5.4734      2.00000
     37      -5.1393      2.00000
     38      -5.1393      2.00000
     39      -5.1393      2.00000
     40      -5.1393      2.00000
     41      -4.6905      2.00000
     42      -4.6905      2.00000
     43      -4.6905      2.00000
     44      -4.6905      2.00000
     45       2.3192      2.00000
     46       2.3192      2.00000
     47       2.3192      2.00000
     48       2.3192      2.00000
     49       2.8384      2.00000
     50       2.8385      2.00000
     51       2.8385      2.00000
     52       2.8385      2.00000
     53       2.9648      2.00000
     54       2.9648      2.00000
     55       2.9648      2.00000
     56       2.9648      2.00000
     57       3.5403      2.00000
     58       3.5403      2.00000
     59       3.5403      2.00000
     60       3.5403      2.00000
     61       3.9606      2.00000
     62       3.9606      2.00000
     63       3.9606      2.00000
     64       3.9606      2.00000
     65       4.1995      2.00000
     66       4.1995      2.00000
     67       4.1995      2.00000
     68       4.1995      2.00000
     69       4.6163      2.00000
     70       4.6163      2.00000
     71       4.6163      2.00000
     72       4.6163      2.00000
     73       4.8885      2.00000
     74       4.8885      2.00000
     75       4.8885      2.00000
     76       4.8886      2.00000
     77       5.4498      2.00000
     78       5.4498      2.00000
     79       5.4498      2.00000
     80       5.4498      2.00000
     81       7.3698      1.30360
     82       7.3698      1.30359
     83       7.3698      1.30356
     84       7.3698      1.30355
     85       7.4927      0.33956
     86       7.4927      0.33954
     87       7.4927      0.33954
     88       7.4927      0.33952
     89       7.5285      0.15040
     90       7.5285      0.15039
     91       7.5285      0.15039
     92       7.5285      0.15037
     93       7.5595      0.03864
     94       7.5595      0.03863
     95       7.5595      0.03863
     96       7.5595      0.03863
     97       7.6267     -0.06542
     98       7.6267     -0.06542
     99       7.6267     -0.06542
    100       7.6267     -0.06542
    101       7.6603     -0.07033
    102       7.6603     -0.07033
    103       7.6604     -0.07033
    104       7.6604     -0.07032


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


 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
 23.273 -17.219   0.022   0.002   0.000  -0.013  -0.002  -0.000
-17.219   8.632  -0.011  -0.001   0.000   0.008   0.001  -0.000
  0.022  -0.011  12.072   0.000   0.000  -5.958  -0.001  -0.000
  0.002  -0.001   0.000  12.076   0.000  -0.001  -5.965  -0.000
  0.000   0.000   0.000   0.000  12.082  -0.000  -0.000  -5.966
 -0.013   0.008  -5.958  -0.001  -0.000  14.237   0.001  -0.000
 -0.002   0.001  -0.001  -5.965  -0.000   0.001  14.248  -0.000
 -0.000  -0.000  -0.000  -0.000  -5.966  -0.000  -0.000  14.246
  0.000  -0.000  -0.000   0.000   0.007  -0.000   0.000  -0.004
 -0.000   0.000  -0.000   0.008   0.000  -0.000  -0.004   0.000
  0.000   0.000  -0.003   0.002   0.000   0.002  -0.001  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.004  -0.001  -0.006  -0.000   0.000   0.003   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.015   0.000  -0.000   0.008
 -0.000  -0.000   0.000  -0.015  -0.000   0.000   0.008  -0.000
 -0.002  -0.001   0.007  -0.005  -0.000  -0.003   0.002   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000
 -0.007   0.002   0.012   0.000  -0.000  -0.006  -0.000  -0.000
 -0.002   0.001  -0.002   0.003  -0.000   0.001  -0.001   0.000
 -0.000   0.000  -0.000  -0.000   0.006   0.000   0.000  -0.002
 -0.000   0.000   0.002   0.000   0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004   0.000   0.001  -0.004  -0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.000   0.000  -0.001
  0.002  -0.001   0.001  -0.002  -0.000  -0.000   0.002   0.000
 -0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.001
 -0.002   0.001  -0.001   0.003  -0.000   0.001  -0.001   0.000
 -0.000   0.000  -0.000  -0.000   0.006   0.000   0.000  -0.002
 -0.000   0.000   0.002   0.000   0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004   0.000   0.001  -0.004  -0.000
  0.000   0.000   0.000  -0.000   0.002  -0.000   0.000  -0.001
  0.002  -0.001   0.001  -0.002  -0.000  -0.000   0.002   0.000
 -0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.962  -0.108   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.001
 -0.108   0.631  -0.001  -0.002  -0.000   0.001   0.001   0.000   0.000   0.033   0.001   0.000   0.026  -0.000   0.006   0.001
  0.001  -0.001   2.027   0.002   0.000  -0.019  -0.002   0.000   0.000  -0.011   0.008  -0.000  -0.020  -0.000  -0.001   0.001
  0.000  -0.002   0.002   2.029   0.000  -0.002  -0.020   0.000  -0.000   0.006  -0.008   0.000   0.014  -0.000  -0.001  -0.001
  0.000  -0.000   0.000   0.000   2.026   0.000   0.000  -0.018  -0.032  -0.000  -0.000   0.023  -0.000  -0.005   0.000   0.000
 -0.000   0.001  -0.019  -0.002   0.000   0.008   0.001   0.000   0.000   0.005  -0.003   0.000   0.008   0.000   0.001  -0.001
  0.000   0.001  -0.002  -0.020   0.000   0.001   0.008   0.000   0.000  -0.004   0.002   0.000  -0.005   0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.018   0.000   0.000   0.008   0.011   0.000   0.000  -0.008   0.000   0.002   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.032   0.000   0.000   0.011   0.423   0.000  -0.000   0.173   0.000   0.065   0.000  -0.000
 -0.002   0.033  -0.011   0.006  -0.000   0.005  -0.004   0.000   0.000   0.387  -0.084   0.000   0.081   0.000   0.059  -0.015
 -0.001   0.001   0.008  -0.008  -0.000  -0.003   0.002  -0.000  -0.000  -0.084   0.433  -0.000  -0.000  -0.000  -0.015   0.065
 -0.000   0.000  -0.000   0.000   0.023  -0.000  -0.000  -0.008   0.173   0.000  -0.000   0.424  -0.000   0.031   0.000  -0.000
  0.001   0.026  -0.020   0.014   0.000   0.008  -0.005   0.000   0.000   0.081  -0.000  -0.000   0.377  -0.000   0.016   0.001
  0.000   0.000  -0.000  -0.000  -0.005   0.000  -0.000   0.002   0.065   0.000  -0.000   0.031  -0.000   0.011   0.000  -0.000
  0.000   0.006  -0.001  -0.001   0.000   0.001  -0.001   0.000   0.000   0.059  -0.015   0.000   0.016   0.000   0.010  -0.003
  0.001   0.001   0.001  -0.001   0.000  -0.001   0.000   0.000  -0.000  -0.015   0.065   0.000   0.001  -0.000  -0.003   0.010
  0.000   0.000   0.000   0.000   0.003   0.000   0.000  -0.002   0.031   0.000  -0.000   0.067   0.000   0.006   0.000   0.000
  0.001   0.004  -0.002   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.016   0.001  -0.000   0.056  -0.000   0.003   0.000
  0.022  -0.215   0.001   0.091  -0.000  -0.014  -0.052   0.000   0.000  -0.010   0.345   0.000   0.237   0.000  -0.000   0.055
 -0.000  -0.000   0.000   0.000   0.160  -0.000  -0.000  -0.087  -0.122   0.000   0.000   0.086   0.000  -0.017   0.000   0.000
  0.003   0.102   0.006  -0.054   0.000  -0.000   0.032   0.000   0.000   0.170   0.233  -0.000   0.272   0.000   0.027   0.035
  0.009  -0.084  -0.081   0.008   0.000   0.042   0.001   0.000  -0.000   0.166  -0.390   0.000  -0.154  -0.000   0.023  -0.061
  0.000   0.000   0.000  -0.000   0.040   0.000   0.000  -0.013   0.234   0.000   0.000   0.244  -0.000   0.040   0.000   0.000
 -0.013   0.177   0.068   0.001  -0.000  -0.044  -0.011   0.000   0.000   0.121  -0.015  -0.000   0.156   0.000   0.019  -0.001
 -0.000   0.000  -0.000   0.000  -0.042   0.000   0.000   0.012   0.223   0.000  -0.000   0.214  -0.000   0.035   0.000  -0.000
 -0.023   0.238  -0.009  -0.111   0.000   0.018   0.059   0.000  -0.000   0.045  -0.376  -0.000  -0.308  -0.000   0.003  -0.061
  0.000  -0.000   0.000  -0.000  -0.195   0.000  -0.000   0.099   0.179  -0.000   0.000  -0.121   0.000   0.023  -0.000   0.000
 -0.002  -0.112  -0.003   0.069   0.000  -0.001  -0.038   0.000   0.000  -0.211  -0.284   0.000  -0.292  -0.000  -0.032  -0.042
 -0.009   0.077   0.100  -0.012   0.000  -0.048   0.001   0.000   0.000  -0.203   0.431  -0.000   0.176  -0.000  -0.028   0.069
 -0.000  -0.000  -0.000   0.000  -0.043   0.000  -0.000   0.014  -0.262  -0.000   0.000  -0.289  -0.000  -0.044  -0.000   0.000
  0.014  -0.201  -0.087  -0.007   0.000   0.051   0.013  -0.000   0.000  -0.147   0.012  -0.000  -0.170  -0.000  -0.022   0.001
  0.000   0.000   0.000   0.000   0.046   0.000   0.000  -0.013  -0.267   0.000   0.000  -0.243   0.000  -0.041   0.000   0.000


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


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0657: real time      0.0657
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.6559: real time      0.6560
    STRESS:  cpu time      1.0791: real time      1.0792
    FORCOR:  cpu time      0.0070: real time      0.0070
    FORHAR:  cpu time      0.0020: real time      0.0020
    MIXING:  cpu time      0.0004: real time      0.0004
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   625.38509   625.38509   625.38509
  Ewald   -3475.04669 -3708.67235 -3624.58236    -0.00000    -0.00002    -0.00000
  Hartree   546.55782   446.15314   485.61048    -0.00000     0.00000    -0.00000
  E(xc)    -690.13601  -690.91046  -690.79598    -0.00000     0.00000    -0.00000
  Local    -661.82167  -329.14561  -451.93405    -0.00000     0.00001     0.00000
  n-local  1396.14555  1397.76368  1397.52372    -0.48756    -0.00066    -0.00009
  augment  -370.91156  -368.90238  -368.17509    -0.00000    -0.00000     0.00000
  Kinetic  2629.64397  2628.37954  2626.58400     1.14506     0.00190     0.00051
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.18351     0.05065    -0.38420     0.00000     0.00000     0.00000
  in kB      -0.64191     0.17717    -1.34392     0.00000     0.00000     0.00000
  external pressure =       -0.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      458.03
      direct lattice vectors                 reciprocal lattice vectors
     4.011109888  0.000000000  0.000000000     0.249307555  0.000000000  0.000000000
    -0.000000000  7.428545579  0.000000000    -0.000000000  0.134615853  0.000000000
     0.000000000  0.000000000 15.371707533     0.000000000  0.000000000  0.065054581

  length of vectors
     4.011109888  7.428545579 15.371707533     0.249307555  0.134615853  0.065054581


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.346E-13 -.315E+02 -.631E+01   0.308E-13 0.304E+02 0.625E+01   -.616E-17 0.110E+01 0.272E-01   -.395E-13 0.984E-02 0.608E-02
   0.495E-13 0.315E+02 0.631E+01   0.377E-14 -.304E+02 -.625E+01   0.494E-17 -.110E+01 -.272E-01   0.197E-13 -.984E-02 -.608E-02
   -.165E-13 -.315E+02 0.631E+01   0.353E-14 0.304E+02 -.625E+01   -.129E-16 0.110E+01 -.272E-01   -.428E-13 0.984E-02 -.608E-02
   0.480E-13 0.315E+02 -.631E+01   0.228E-13 -.304E+02 0.625E+01   -.168E-16 -.110E+01 0.272E-01   0.385E-13 -.984E-02 0.608E-02
   -.165E-13 -.123E+01 -.346E+01   -.208E-13 0.802E+00 0.323E+01   -.185E-17 0.411E+00 0.244E+00   0.254E-14 -.179E-02 -.975E-02
   0.547E-13 0.123E+01 0.346E+01   0.296E-13 -.802E+00 -.323E+01   0.233E-17 -.411E+00 -.244E+00   -.269E-14 0.179E-02 0.975E-02
   0.272E-13 -.123E+01 0.346E+01   0.602E-14 0.802E+00 -.323E+01   -.310E-17 0.411E+00 -.244E+00   -.190E-13 -.179E-02 0.975E-02
   0.103E-12 0.123E+01 -.346E+01   -.356E-13 -.802E+00 0.323E+01   -.425E-17 -.411E+00 0.244E+00   0.113E-13 0.179E-02 -.975E-02
   -.114E-14 0.432E+01 -.129E+02   0.857E-14 -.386E+01 0.132E+02   0.411E-17 -.440E+00 -.301E+00   -.127E-13 0.187E-02 -.235E-03
   -.156E-13 -.432E+01 0.129E+02   0.108E-13 0.386E+01 -.132E+02   -.284E-17 0.440E+00 0.301E+00   0.101E-13 -.187E-02 0.235E-03
   -.156E-13 0.432E+01 0.129E+02   -.113E-14 -.386E+01 -.132E+02   -.343E-18 -.440E+00 0.301E+00   0.114E-14 0.187E-02 0.235E-03
   -.306E-13 -.432E+01 -.129E+02   0.280E-14 0.386E+01 0.132E+02   -.332E-17 0.440E+00 -.301E+00   0.407E-14 -.187E-02 -.235E-03
   -.175E-13 0.163E+02 -.193E+00   0.249E-14 -.167E+02 0.685E+00   0.131E-18 0.463E+00 -.484E+00   -.501E-14 -.165E-02 0.523E-04
   -.352E-13 -.163E+02 0.192E+00   -.218E-14 0.167E+02 -.685E+00   -.190E-19 -.463E+00 0.484E+00   0.680E-14 0.165E-02 -.523E-04
   -.610E-14 0.163E+02 0.192E+00   0.745E-14 -.167E+02 -.685E+00   -.703E-18 0.463E+00 0.484E+00   0.229E-14 -.165E-02 -.523E-04
   -.220E-13 -.163E+02 -.193E+00   -.342E-13 0.167E+02 0.685E+00   0.237E-17 -.463E+00 -.484E+00   -.141E-15 0.165E-02 0.523E-04
   0.184E-13 -.216E+02 -.701E+01   -.110E-13 0.207E+02 0.634E+01   -.488E-17 0.927E+00 0.666E+00   -.139E-13 -.321E-02 -.255E-02
   -.887E-14 0.216E+02 0.701E+01   -.772E-15 -.207E+02 -.634E+01   -.109E-16 -.927E+00 -.666E+00   0.514E-14 0.321E-02 0.255E-02
   -.203E-13 -.216E+02 0.701E+01   0.453E-14 0.207E+02 -.634E+01   0.211E-17 0.927E+00 -.666E+00   0.176E-14 -.321E-02 0.255E-02
   -.144E-13 0.216E+02 -.701E+01   0.321E-14 -.207E+02 0.634E+01   -.193E-17 -.927E+00 0.666E+00   -.532E-14 0.321E-02 -.255E-02
 -----------------------------------------------------------------------------------------------
   0.115E-12 0.265E-02 -.186E-02   0.307E-13 -.711E-14 0.140E-12   -.540E-16 0.333E-15 0.111E-15   -.378E-13 -.110E-07 -.158E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.00278      1.91542      0.65837         0.000000     -0.018148     -0.030262
      3.00833      5.51313     14.71334        -0.000000      0.018148      0.030262
      1.00278      5.62969      7.02748         0.000000     -0.018148      0.030262
      3.00833      1.79886      8.34422        -0.000000      0.018148     -0.030262
      1.00278      1.00198     12.17647         0.000000     -0.015545      0.005288
      3.00833      6.42657      3.19524        -0.000000      0.015545     -0.005288
      1.00278      4.71625     10.88109         0.000000     -0.015545     -0.005288
      3.00833      2.71229      4.49062        -0.000000      0.015545      0.005288
      1.00278      1.09641      3.39179        -0.000000      0.021077     -0.002817
      3.00833      6.33214     11.97992         0.000000     -0.021077      0.002817
      1.00278      4.81068      4.29406        -0.000000      0.021077      0.002817
      3.00833      2.61787     11.07765         0.000000     -0.021077     -0.002817
      1.00278      2.74584      6.61982        -0.000000      0.013541      0.008675
      3.00833      4.68271      8.75189         0.000000     -0.013541     -0.008675
      1.00278      6.46011      1.06603        -0.000000      0.013541     -0.008675
      3.00833      0.96843     14.30567         0.000000     -0.013541      0.008675
      3.00833      3.63801      1.64887         0.000000     -0.012229     -0.008719
      1.00278      3.79054     13.72284        -0.000000      0.012229      0.008719
      3.00833      7.35228      6.03699         0.000000     -0.012229      0.008719
      1.00278      0.07627      9.33472        -0.000000      0.012229     -0.008719
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.002649     -0.001862


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -136.81964785 eV

  energy  without entropy=     -136.67328361  energy(sigma->0) =     -136.77085977
 
 d Force = 0.1470847E-03[ 0.175E-04, 0.277E-03]  d Energy = 0.1084363E-03 0.386E-04
 d Force =-0.2274655E-01[-0.289E-01,-0.166E-01]  d Ewald  = 0.8805607E+00-0.903E+00


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


    POTLOK:  cpu time      0.0109: real time      0.0109


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


 stress matrix after NEB project (eV)
     -0.18351      0.00000      0.00000
      0.00000      0.05065      0.00000
      0.00000      0.00000     -0.38420
  FORCES: max atom, RMS     0.035287    0.022141
  FORCE total and by dimension    0.099018    0.030262
  Stress total and by dimension    0.428773    0.384196


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


    WAVPRE:  cpu time      0.0022: real time      0.0110
    FEWALD:  cpu time      0.0003: real time      0.0003
    GENKIN:  cpu time      0.0087: real time      0.0087
    ORTHCH:  cpu time      0.2111: real time      0.2111
     LOOP+:  cpu time     23.3683: real time     23.4648


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


    POTLOK:  cpu time      0.0072: real time      0.0076
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      2.5461: real time      2.5463
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0663: real time      0.0663
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6260: real time      2.6266

 eigenvalue-minimisations  :  8088
 total energy-change (2. order) :-0.1747219E-02  (-0.4921028E-01)
 number of electron     168.0000017 magnetization 
 augmentation part      -19.5082135 magnetization 

 Broyden mixing:
  rms(total) = 0.51701E-01    rms(broyden)= 0.51690E-01
  rms(prec ) = 0.57119E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.16406530
  Ewald energy   TEWEN  =    -10812.40912843
  -Hartree energ DENC   =     -1479.24382985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.34571920
  PAW double counting   =     13346.98061723   -13122.91462248
  entropy T*S    EENTRO =        -0.12603244
  eigenvalues    EBANDS =      -718.92635083
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82139914 eV

  energy without entropy =     -136.69536669  energy(sigma->0) =     -136.77938832


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




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0076: real time      0.0183
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.0892: real time      3.0896
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0664: real time      0.0665
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1696: real time      3.1807

 eigenvalue-minimisations  : 10328
 total energy-change (2. order) :-0.3327416E-01  (-0.2063622E-01)
 number of electron     168.0000015 magnetization 
 augmentation part      -19.3077606 magnetization 

 Broyden mixing:
  rms(total) = 0.40646E+00    rms(broyden)= 0.40642E+00
  rms(prec ) = 0.53776E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0535
  0.0535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.16406530
  Ewald energy   TEWEN  =    -10812.40912843
  -Hartree energ DENC   =     -1476.95691408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.29205047
  PAW double counting   =     13366.32525862   -13142.05322806
  entropy T*S    EENTRO =        -0.17730352
  eigenvalues    EBANDS =      -721.34763677
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.85467329 eV

  energy without entropy =     -136.67736977  energy(sigma->0) =     -136.79557212


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




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0075: real time      0.0159
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.5128: real time      3.5135
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0661: real time      0.0661
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5927: real time      3.6017

 eigenvalue-minimisations  : 12144
 total energy-change (2. order) : 0.2598035E-01  (-0.2970180E-01)
 number of electron     168.0000017 magnetization 
 augmentation part      -19.3956996 magnetization 

 Broyden mixing:
  rms(total) = 0.17877E+00    rms(broyden)= 0.17865E+00
  rms(prec ) = 0.23634E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3606
  0.6900  0.0313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.16406530
  Ewald energy   TEWEN  =    -10812.40912843
  -Hartree energ DENC   =     -1477.05541759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.29330720
  PAW double counting   =     13366.56741408   -13142.31279046
  entropy T*S    EENTRO =        -0.13253519
  eigenvalues    EBANDS =      -721.25177104
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82869295 eV

  energy without entropy =     -136.69615776  energy(sigma->0) =     -136.78451455


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0076: real time      0.0159
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.0284: real time      3.0288
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0668: real time      0.0668
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1092: real time      3.1179

 eigenvalue-minimisations  : 10088
 total energy-change (2. order) : 0.6749557E-02  (-0.6724605E-02)
 number of electron     168.0000017 magnetization 
 augmentation part      -19.4922292 magnetization 

 Broyden mixing:
  rms(total) = 0.24014E-01    rms(broyden)= 0.23967E-01
  rms(prec ) = 0.27265E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4323
  0.9336  0.0313  0.3318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.16406530
  Ewald energy   TEWEN  =    -10812.40912843
  -Hartree energ DENC   =     -1477.83095056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.29196242
  PAW double counting   =     13370.09061727   -13146.01508488
  entropy T*S    EENTRO =        -0.13665992
  eigenvalues    EBANDS =      -720.28492776
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82194339 eV

  energy without entropy =     -136.68528347  energy(sigma->0) =     -136.77639008


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0083: real time      0.0169
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.9719: real time      2.9721
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0664: real time      0.0664
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0527: real time      3.0616

 eigenvalue-minimisations  : 10000
 total energy-change (2. order) : 0.1306673E-02  (-0.5356165E-03)
 number of electron     168.0000017 magnetization 
 augmentation part      -19.4636136 magnetization 

 Broyden mixing:
  rms(total) = 0.14270E-01    rms(broyden)= 0.14262E-01
  rms(prec ) = 0.16736E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4740
  0.0313  0.6520  0.6520  0.5608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.16406530
  Ewald energy   TEWEN  =    -10812.40912843
  -Hartree energ DENC   =     -1477.33096981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.28306660
  PAW double counting   =     13370.05596521   -13145.95047570
  entropy T*S    EENTRO =        -0.14125838
  eigenvalues    EBANDS =      -720.80006468
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82063672 eV

  energy without entropy =     -136.67937834  energy(sigma->0) =     -136.77355059


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0072: real time      0.0155
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.2329: real time      3.2333
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0672: real time      0.0672
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3135: real time      3.3221

 eigenvalue-minimisations  : 10888
 total energy-change (2. order) : 0.1560923E-03  (-0.7173349E-04)
 number of electron     168.0000017 magnetization 
 augmentation part      -19.4535609 magnetization 

 Broyden mixing:
  rms(total) = 0.85600E-02    rms(broyden)= 0.85567E-02
  rms(prec ) = 0.95158E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6440
  1.1086  1.1086  0.0313  0.5713  0.4002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.16406530
  Ewald energy   TEWEN  =    -10812.40912843
  -Hartree energ DENC   =     -1477.20991543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.28192054
  PAW double counting   =     13367.03662471   -13142.93319147
  entropy T*S    EENTRO =        -0.14295790
  eigenvalues    EBANDS =      -720.91606111
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82048062 eV

  energy without entropy =     -136.67752272  energy(sigma->0) =     -136.77282799


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0160: real time      0.0166
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.3703: real time      2.3706
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0664: real time      0.0664
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4591: real time      2.4599

 eigenvalue-minimisations  :  7352
 total energy-change (2. order) : 0.6150742E-04  (-0.1116361E-04)
 number of electron     168.0000017 magnetization 
 augmentation part      -19.4481430 magnetization 

 Broyden mixing:
  rms(total) = 0.41801E-02    rms(broyden)= 0.41773E-02
  rms(prec ) = 0.44355E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8443
  1.6658  1.6658  0.0313  0.7034  0.5753  0.4244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.16406530
  Ewald energy   TEWEN  =    -10812.40912843
  -Hartree energ DENC   =     -1477.09500528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.28041699
  PAW double counting   =     13363.38309240   -13139.28932959
  entropy T*S    EENTRO =        -0.14386693
  eigenvalues    EBANDS =      -721.01882676
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82041912 eV

  energy without entropy =     -136.67655219  energy(sigma->0) =     -136.77246347


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0169
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      2.4493: real time      2.4495
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0663: real time      0.0663
    MIXING:  cpu time      0.0006: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.5291: real time      2.5389

 eigenvalue-minimisations  :  7632
 total energy-change (2. order) : 0.1643397E-04  (-0.3968064E-05)
 number of electron     168.0000017 magnetization 
 augmentation part      -19.4468348 magnetization 

 Broyden mixing:
  rms(total) = 0.19390E-02    rms(broyden)= 0.19361E-02
  rms(prec ) = 0.20226E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8540
  1.7753  1.7753  0.0313  0.7495  0.7495  0.4678  0.4293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.16406530
  Ewald energy   TEWEN  =    -10812.40912843
  -Hartree energ DENC   =     -1476.98691632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.27866629
  PAW double counting   =     13359.25668519   -13135.18024947
  entropy T*S    EENTRO =        -0.14422663
  eigenvalues    EBANDS =      -721.10746178
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82040268 eV

  energy without entropy =     -136.67617605  energy(sigma->0) =     -136.77232714


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




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


    POTLOK:  cpu time      0.0074: real time      0.0161
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.9272: real time      1.9274
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.9409: real time      1.9497

 eigenvalue-minimisations  :  5320
 total energy-change (2. order) : 0.4388907E-05  ( 0.3675157E-05)
 number of electron     168.0000017 magnetization 
 augmentation part      -19.4468348 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.16406530
  Ewald energy   TEWEN  =    -10812.40912843
  -Hartree energ DENC   =     -1476.97761149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.27793427
  PAW double counting   =     13358.53541546   -13134.45842424
  entropy T*S    EENTRO =        -0.14447893
  eigenvalues    EBANDS =      -721.11633341
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82039829 eV

  energy without entropy =     -136.67591936  energy(sigma->0) =     -136.77223865


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




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -76.9881       2 -76.9881       3 -76.9881       4 -76.9881       5 -76.9520
       6 -76.9520       7 -76.9520       8 -76.9520       9 -84.4500      10 -84.4500
      11 -84.4500      12 -84.4500      13 -84.3621      14 -84.3621      15 -84.3621
      16 -84.3621      17 -84.1586      18 -84.1586      19 -84.1586      20 -84.1586
 
 
 
 E-fermi :   7.4182     XC(G=0): -10.3235     alpha+bet :-14.1764

 Fermi energy:         7.4182061331

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4804      2.00000
      2     -27.4738      2.00000
      3     -27.4449      2.00000
      4     -27.4408      2.00000
      5     -27.4267      2.00000
      6     -27.4255      2.00000
      7     -27.4143      2.00000
      8     -27.4123      2.00000
      9     -10.9551      2.00000
     10     -10.9529      2.00000
     11     -10.8469      2.00000
     12     -10.7441      2.00000
     13     -10.6912      2.00000
     14     -10.5876      2.00000
     15     -10.5320      2.00000
     16     -10.4694      2.00000
     17     -10.4630      2.00000
     18     -10.3309      2.00000
     19     -10.2351      2.00000
     20     -10.2346      2.00000
     21     -10.2308      2.00000
     22     -10.2185      2.00000
     23     -10.2019      2.00000
     24     -10.1696      2.00000
     25     -10.1507      2.00000
     26     -10.1409      2.00000
     27     -10.1285      2.00000
     28     -10.1262      2.00000
     29     -10.1183      2.00000
     30     -10.1058      2.00000
     31     -10.1043      2.00000
     32     -10.0909      2.00000
     33      -6.3149      2.00000
     34      -5.8193      2.00000
     35      -5.6072      2.00000
     36      -5.2516      2.00000
     37      -5.1659      2.00000
     38      -5.0375      2.00000
     39      -4.9215      2.00000
     40      -4.9159      2.00000
     41      -4.7822      2.00000
     42      -4.6800      2.00000
     43      -4.6359      2.00000
     44      -4.5060      2.00000
     45       1.8542      2.00000
     46       1.9815      2.00000
     47       2.2919      2.00000
     48       2.5440      2.00000
     49       2.7799      2.00000
     50       3.0260      2.00000
     51       3.1536      2.00000
     52       3.1832      2.00000
     53       3.2399      2.00000
     54       3.2504      2.00000
     55       3.4307      2.00000
     56       3.4671      2.00000
     57       3.5872      2.00000
     58       3.7195      2.00000
     59       3.7515      2.00000
     60       3.8237      2.00000
     61       3.8892      2.00000
     62       3.8966      2.00000
     63       3.9200      2.00000
     64       4.1639      2.00000
     65       4.2250      2.00000
     66       4.3464      2.00000
     67       4.4357      2.00000
     68       4.4494      2.00000
     69       4.4504      2.00000
     70       4.5487      2.00000
     71       4.5659      2.00000
     72       4.8338      2.00000
     73       4.8876      2.00000
     74       4.9085      2.00000
     75       4.9987      2.00000
     76       5.2124      2.00000
     77       5.2846      2.00000
     78       5.3140      2.00000
     79       5.7761      2.00000
     80       5.7836      2.00000
     81       6.6104      2.00000
     82       7.0837      2.03952
     83       7.2719      1.94071
     84       7.3826      1.29616
     85       7.4278      0.91850
     86       7.4562      0.68500
     87       7.5107      0.30239
     88       7.5127      0.29082
     89       7.5204      0.24810
     90       7.5389      0.15702
     91       7.5613      0.06982
     92       7.5661      0.05416
     93       7.5794      0.01683
     94       7.5886     -0.00443
     95       7.5905     -0.00830
     96       7.6005     -0.02661
     97       7.6055     -0.03448
     98       7.6078     -0.03773
     99       7.6159     -0.04781
    100       7.6170     -0.04898
    101       7.6182     -0.05024
    102       7.6193     -0.05138
    103       7.6413     -0.06665
    104       7.6720     -0.07034

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4756      2.00000
      2     -27.4695      2.00000
      3     -27.4404      2.00000
      4     -27.4371      2.00000
      5     -27.4226      2.00000
      6     -27.4215      2.00000
      7     -27.4112      2.00000
      8     -27.4090      2.00000
      9     -10.9091      2.00000
     10     -10.9082      2.00000
     11     -10.8031      2.00000
     12     -10.7162      2.00000
     13     -10.6639      2.00000
     14     -10.5902      2.00000
     15     -10.5426      2.00000
     16     -10.4740      2.00000
     17     -10.4628      2.00000
     18     -10.3412      2.00000
     19     -10.3253      2.00000
     20     -10.3093      2.00000
     21     -10.2807      2.00000
     22     -10.2317      2.00000
     23     -10.2310      2.00000
     24     -10.2159      2.00000
     25     -10.2063      2.00000
     26     -10.2004      2.00000
     27     -10.1831      2.00000
     28     -10.1724      2.00000
     29     -10.1590      2.00000
     30     -10.1423      2.00000
     31     -10.1398      2.00000
     32     -10.1066      2.00000
     33      -6.1201      2.00000
     34      -5.6611      2.00000
     35      -5.5293      2.00000
     36      -5.1724      2.00000
     37      -5.0979      2.00000
     38      -4.9944      2.00000
     39      -4.9915      2.00000
     40      -4.9742      2.00000
     41      -4.8854      2.00000
     42      -4.7678      2.00000
     43      -4.6957      2.00000
     44      -4.5979      2.00000
     45       2.0667      2.00000
     46       2.1814      2.00000
     47       2.3595      2.00000
     48       2.6268      2.00000
     49       2.6658      2.00000
     50       2.9391      2.00000
     51       3.0976      2.00000
     52       3.1882      2.00000
     53       3.2160      2.00000
     54       3.3118      2.00000
     55       3.3769      2.00000
     56       3.3972      2.00000
     57       3.4206      2.00000
     58       3.7097      2.00000
     59       3.8521      2.00000
     60       3.8684      2.00000
     61       3.9316      2.00000
     62       3.9327      2.00000
     63       4.0042      2.00000
     64       4.0517      2.00000
     65       4.1233      2.00000
     66       4.1459      2.00000
     67       4.1824      2.00000
     68       4.3363      2.00000
     69       4.4315      2.00000
     70       4.5410      2.00000
     71       4.7122      2.00000
     72       4.8295      2.00000
     73       4.8427      2.00000
     74       4.8600      2.00000
     75       4.9806      2.00000
     76       5.1303      2.00000
     77       5.2301      2.00000
     78       5.3044      2.00000
     79       5.6732      2.00000
     80       5.7225      2.00000
     81       6.8325      2.00028
     82       7.1999      2.06438
     83       7.2979      1.84131
     84       7.4214      0.97280
     85       7.4476      0.75416
     86       7.4670      0.60023
     87       7.4936      0.40958
     88       7.4981      0.37984
     89       7.5265      0.21583
     90       7.5409      0.14798
     91       7.5493      0.11333
     92       7.5510      0.10670
     93       7.5528      0.09981
     94       7.5793      0.01706
     95       7.5851      0.00327
     96       7.5869     -0.00068
     97       7.5967     -0.02007
     98       7.6111     -0.04213
     99       7.6114     -0.04242
    100       7.6146     -0.04629
    101       7.6157     -0.04754
    102       7.6299     -0.06034
    103       7.6391     -0.06569
    104       7.6776     -0.06946

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4635      2.00000
      2     -27.4591      2.00000
      3     -27.4304      2.00000
      4     -27.4277      2.00000
      5     -27.4122      2.00000
      6     -27.4118      2.00000
      7     -27.4037      2.00000
      8     -27.4016      2.00000
      9     -10.7944      2.00000
     10     -10.7851      2.00000
     11     -10.7350      2.00000
     12     -10.6951      2.00000
     13     -10.6849      2.00000
     14     -10.6496      2.00000
     15     -10.6386      2.00000
     16     -10.5129      2.00000
     17     -10.4991      2.00000
     18     -10.4984      2.00000
     19     -10.4759      2.00000
     20     -10.4424      2.00000
     21     -10.3603      2.00000
     22     -10.3577      2.00000
     23     -10.3549      2.00000
     24     -10.3013      2.00000
     25     -10.2912      2.00000
     26     -10.2752      2.00000
     27     -10.2079      2.00000
     28     -10.2045      2.00000
     29     -10.2007      2.00000
     30     -10.1456      2.00000
     31     -10.1246      2.00000
     32     -10.0934      2.00000
     33      -5.6683      2.00000
     34      -5.4555      2.00000
     35      -5.3238      2.00000
     36      -5.2526      2.00000
     37      -5.1208      2.00000
     38      -5.0823      2.00000
     39      -5.0416      2.00000
     40      -4.9852      2.00000
     41      -4.8579      2.00000
     42      -4.8350      2.00000
     43      -4.8308      2.00000
     44      -4.7948      2.00000
     45       2.4199      2.00000
     46       2.4959      2.00000
     47       2.5924      2.00000
     48       2.6668      2.00000
     49       2.7129      2.00000
     50       2.8323      2.00000
     51       2.8634      2.00000
     52       2.9211      2.00000
     53       3.0309      2.00000
     54       3.1499      2.00000
     55       3.2976      2.00000
     56       3.4214      2.00000
     57       3.4710      2.00000
     58       3.5262      2.00000
     59       3.7852      2.00000
     60       3.8031      2.00000
     61       3.9053      2.00000
     62       3.9067      2.00000
     63       4.0137      2.00000
     64       4.0806      2.00000
     65       4.0909      2.00000
     66       4.1327      2.00000
     67       4.2018      2.00000
     68       4.2268      2.00000
     69       4.4876      2.00000
     70       4.5059      2.00000
     71       4.5529      2.00000
     72       4.7504      2.00000
     73       4.8997      2.00000
     74       4.9023      2.00000
     75       4.9128      2.00000
     76       4.9934      2.00000
     77       5.0667      2.00000
     78       5.2979      2.00000
     79       5.3272      2.00000
     80       5.5371      2.00000
     81       7.2200      2.04833
     82       7.3548      1.50821
     83       7.3822      1.29962
     84       7.4620      0.63871
     85       7.4714      0.56715
     86       7.4794      0.50793
     87       7.4797      0.50594
     88       7.4903      0.43194
     89       7.5120      0.29481
     90       7.5216      0.24149
     91       7.5289      0.20415
     92       7.5398      0.15286
     93       7.5457      0.12783
     94       7.5490      0.11466
     95       7.5595      0.07579
     96       7.5743      0.03036
     97       7.5820      0.01054
     98       7.6124     -0.04363
     99       7.6141     -0.04572
    100       7.6286     -0.05944
    101       7.6367     -0.06451
    102       7.6449     -0.06801
    103       7.6582     -0.07072
    104       7.6704     -0.07053

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4511      2.00000
      2     -27.4489      2.00000
      3     -27.4200      2.00000
      4     -27.4185      2.00000
      5     -27.4012      2.00000
      6     -27.4005      2.00000
      7     -27.3968      2.00000
      8     -27.3948      2.00000
      9     -10.9493      2.00000
     10     -10.9287      2.00000
     11     -10.7516      2.00000
     12     -10.7271      2.00000
     13     -10.6593      2.00000
     14     -10.6577      2.00000
     15     -10.6563      2.00000
     16     -10.6256      2.00000
     17     -10.5927      2.00000
     18     -10.5687      2.00000
     19     -10.5296      2.00000
     20     -10.4896      2.00000
     21     -10.4149      2.00000
     22     -10.3971      2.00000
     23     -10.3506      2.00000
     24     -10.3332      2.00000
     25     -10.2565      2.00000
     26     -10.2521      2.00000
     27     -10.2461      2.00000
     28     -10.2374      2.00000
     29     -10.1880      2.00000
     30     -10.1599      2.00000
     31     -10.1012      2.00000
     32     -10.0836      2.00000
     33      -5.6117      2.00000
     34      -5.5482      2.00000
     35      -5.3046      2.00000
     36      -5.2018      2.00000
     37      -5.1667      2.00000
     38      -5.1358      2.00000
     39      -5.1164      2.00000
     40      -4.9379      2.00000
     41      -4.8203      2.00000
     42      -4.7883      2.00000
     43      -4.7767      2.00000
     44      -4.7335      2.00000
     45       2.3545      2.00000
     46       2.3873      2.00000
     47       2.4407      2.00000
     48       2.5326      2.00000
     49       2.5954      2.00000
     50       2.7901      2.00000
     51       2.8071      2.00000
     52       3.0467      2.00000
     53       3.0898      2.00000
     54       3.0993      2.00000
     55       3.2575      2.00000
     56       3.3496      2.00000
     57       3.4729      2.00000
     58       3.6867      2.00000
     59       3.7000      2.00000
     60       3.7932      2.00000
     61       3.8492      2.00000
     62       4.0221      2.00000
     63       4.0443      2.00000
     64       4.1506      2.00000
     65       4.1678      2.00000
     66       4.1786      2.00000
     67       4.2225      2.00000
     68       4.2656      2.00000
     69       4.3771      2.00000
     70       4.5541      2.00000
     71       4.6698      2.00000
     72       4.6777      2.00000
     73       4.7492      2.00000
     74       4.8358      2.00000
     75       4.8870      2.00000
     76       4.9736      2.00000
     77       4.9986      2.00000
     78       5.0881      2.00000
     79       5.2068      2.00000
     80       5.3207      2.00000
     81       7.3975      1.17453
     82       7.4229      0.96007
     83       7.4373      0.83891
     84       7.4411      0.80794
     85       7.4486      0.74594
     86       7.4844      0.47264
     87       7.4885      0.44356
     88       7.4935      0.40993
     89       7.5114      0.29813
     90       7.5211      0.24432
     91       7.5239      0.22910
     92       7.5329      0.18440
     93       7.5342      0.17835
     94       7.5368      0.16619
     95       7.5925     -0.01227
     96       7.5989     -0.02404
     97       7.5995     -0.02502
     98       7.6020     -0.02904
     99       7.6284     -0.05926
    100       7.6481     -0.06898
    101       7.6569     -0.07060
    102       7.6570     -0.07061
    103       7.6817     -0.06858
    104       7.6842     -0.06796

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4452      2.00000
      2     -27.4452      2.00000
      3     -27.4152      2.00000
      4     -27.4152      2.00000
      5     -27.3953      2.00000
      6     -27.3953      2.00000
      7     -27.3937      2.00000
      8     -27.3937      2.00000
      9     -11.0303      2.00000
     10     -11.0303      2.00000
     11     -10.8088      2.00000
     12     -10.8088      2.00000
     13     -10.7274      2.00000
     14     -10.7274      2.00000
     15     -10.6247      2.00000
     16     -10.6247      2.00000
     17     -10.5788      2.00000
     18     -10.5788      2.00000
     19     -10.4273      2.00000
     20     -10.4273      2.00000
     21     -10.4249      2.00000
     22     -10.4249      2.00000
     23     -10.3126      2.00000
     24     -10.3126      2.00000
     25     -10.3045      2.00000
     26     -10.3045      2.00000
     27     -10.2029      2.00000
     28     -10.2029      2.00000
     29     -10.1987      2.00000
     30     -10.1987      2.00000
     31     -10.0852      2.00000
     32     -10.0852      2.00000
     33      -5.6907      2.00000
     34      -5.6907      2.00000
     35      -5.3029      2.00000
     36      -5.3029      2.00000
     37      -5.1983      2.00000
     38      -5.1983      2.00000
     39      -4.8784      2.00000
     40      -4.8784      2.00000
     41      -4.7747      2.00000
     42      -4.7747      2.00000
     43      -4.7191      2.00000
     44      -4.7191      2.00000
     45       2.2419      2.00000
     46       2.2419      2.00000
     47       2.4664      2.00000
     48       2.4664      2.00000
     49       2.5295      2.00000
     50       2.5295      2.00000
     51       2.8559      2.00000
     52       2.8559      2.00000
     53       3.1142      2.00000
     54       3.1142      2.00000
     55       3.4597      2.00000
     56       3.4597      2.00000
     57       3.6869      2.00000
     58       3.6869      2.00000
     59       3.7827      2.00000
     60       3.7827      2.00000
     61       3.9845      2.00000
     62       3.9845      2.00000
     63       4.0220      2.00000
     64       4.0220      2.00000
     65       4.1527      2.00000
     66       4.1527      2.00000
     67       4.3355      2.00000
     68       4.3355      2.00000
     69       4.4049      2.00000
     70       4.4049      2.00000
     71       4.5607      2.00000
     72       4.5607      2.00000
     73       4.8604      2.00000
     74       4.8604      2.00000
     75       4.9126      2.00000
     76       4.9126      2.00000
     77       5.0488      2.00000
     78       5.0488      2.00000
     79       5.2082      2.00000
     80       5.2082      2.00000
     81       7.4098      1.07129
     82       7.4098      1.07128
     83       7.4114      1.05760
     84       7.4114      1.05758
     85       7.4808      0.49791
     86       7.4808      0.49791
     87       7.5172      0.26558
     88       7.5172      0.26555
     89       7.5182      0.25981
     90       7.5182      0.25979
     91       7.5294      0.20159
     92       7.5294      0.20158
     93       7.5382      0.16018
     94       7.5382      0.16017
     95       7.5841      0.00548
     96       7.5841      0.00547
     97       7.6290     -0.05974
     98       7.6290     -0.05975
     99       7.6560     -0.07050
    100       7.6560     -0.07050
    101       7.6577     -0.07067
    102       7.6577     -0.07068
    103       7.6913     -0.06592
    104       7.6920     -0.06569

 k-point     6 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4750      2.00000
      2     -27.4686      2.00000
      3     -27.4490      2.00000
      4     -27.4449      2.00000
      5     -27.4278      2.00000
      6     -27.4241      2.00000
      7     -27.4161      2.00000
      8     -27.4132      2.00000
      9     -10.9376      2.00000
     10     -10.8769      2.00000
     11     -10.8494      2.00000
     12     -10.7279      2.00000
     13     -10.6491      2.00000
     14     -10.6098      2.00000
     15     -10.5511      2.00000
     16     -10.4899      2.00000
     17     -10.4432      2.00000
     18     -10.3255      2.00000
     19     -10.2997      2.00000
     20     -10.2733      2.00000
     21     -10.2210      2.00000
     22     -10.2122      2.00000
     23     -10.1891      2.00000
     24     -10.1716      2.00000
     25     -10.1648      2.00000
     26     -10.1498      2.00000
     27     -10.1494      2.00000
     28     -10.1415      2.00000
     29     -10.1243      2.00000
     30     -10.1228      2.00000
     31     -10.1084      2.00000
     32     -10.0915      2.00000
     33      -6.1272      2.00000
     34      -5.6936      2.00000
     35      -5.5232      2.00000
     36      -5.2993      2.00000
     37      -5.2024      2.00000
     38      -5.0670      2.00000
     39      -5.0099      2.00000
     40      -4.9505      2.00000
     41      -4.8766      2.00000
     42      -4.7303      2.00000
     43      -4.5930      2.00000
     44      -4.5842      2.00000
     45       2.0126      2.00000
     46       2.1455      2.00000
     47       2.3077      2.00000
     48       2.6677      2.00000
     49       2.8755      2.00000
     50       3.0225      2.00000
     51       3.1159      2.00000
     52       3.2298      2.00000
     53       3.2434      2.00000
     54       3.3091      2.00000
     55       3.3185      2.00000
     56       3.3964      2.00000
     57       3.4845      2.00000
     58       3.5643      2.00000
     59       3.6046      2.00000
     60       3.6640      2.00000
     61       3.8892      2.00000
     62       3.9058      2.00000
     63       3.9643      2.00000
     64       4.0487      2.00000
     65       4.0761      2.00000
     66       4.1023      2.00000
     67       4.3473      2.00000
     68       4.4513      2.00000
     69       4.5725      2.00000
     70       4.6270      2.00000
     71       4.6974      2.00000
     72       4.7585      2.00000
     73       4.9677      2.00000
     74       5.0415      2.00000
     75       5.1667      2.00000
     76       5.2909      2.00000
     77       5.3216      2.00000
     78       5.5355      2.00000
     79       5.5360      2.00000
     80       5.6173      2.00000
     81       6.8549      2.00050
     82       7.2042      2.06191
     83       7.2416      2.01668
     84       7.3972      1.17642
     85       7.4407      0.81093
     86       7.4541      0.70120
     87       7.4917      0.42245
     88       7.5086      0.31476
     89       7.5164      0.26988
     90       7.5346      0.17637
     91       7.5602      0.07347
     92       7.5649      0.05781
     93       7.5725      0.03532
     94       7.5725      0.03529
     95       7.5957     -0.01826
     96       7.5963     -0.01944
     97       7.6017     -0.02863
     98       7.6109     -0.04185
     99       7.6129     -0.04434
    100       7.6200     -0.05210
    101       7.6271     -0.05828
    102       7.6318     -0.06166
    103       7.6469     -0.06864
    104       7.6861     -0.06747

 k-point     7 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4703      2.00000
      2     -27.4644      2.00000
      3     -27.4447      2.00000
      4     -27.4411      2.00000
      5     -27.4233      2.00000
      6     -27.4203      2.00000
      7     -27.4128      2.00000
      8     -27.4102      2.00000
      9     -10.8937      2.00000
     10     -10.8389      2.00000
     11     -10.8075      2.00000
     12     -10.6985      2.00000
     13     -10.6450      2.00000
     14     -10.6035      2.00000
     15     -10.5561      2.00000
     16     -10.4867      2.00000
     17     -10.4423      2.00000
     18     -10.3621      2.00000
     19     -10.3235      2.00000
     20     -10.2977      2.00000
     21     -10.2687      2.00000
     22     -10.2582      2.00000
     23     -10.2519      2.00000
     24     -10.2331      2.00000
     25     -10.2066      2.00000
     26     -10.2041      2.00000
     27     -10.1960      2.00000
     28     -10.1792      2.00000
     29     -10.1645      2.00000
     30     -10.1562      2.00000
     31     -10.1416      2.00000
     32     -10.1379      2.00000
     33      -5.9619      2.00000
     34      -5.5648      2.00000
     35      -5.4580      2.00000
     36      -5.2131      2.00000
     37      -5.1387      2.00000
     38      -5.1008      2.00000
     39      -4.9904      2.00000
     40      -4.9896      2.00000
     41      -4.9019      2.00000
     42      -4.8044      2.00000
     43      -4.6847      2.00000
     44      -4.6775      2.00000
     45       2.1567      2.00000
     46       2.2540      2.00000
     47       2.3183      2.00000
     48       2.7640      2.00000
     49       2.7904      2.00000
     50       2.9246      2.00000
     51       2.9471      2.00000
     52       3.1258      2.00000
     53       3.1870      2.00000
     54       3.2424      2.00000
     55       3.3637      2.00000
     56       3.3845      2.00000
     57       3.5616      2.00000
     58       3.6065      2.00000
     59       3.6373      2.00000
     60       3.6445      2.00000
     61       3.8169      2.00000
     62       3.8278      2.00000
     63       4.0042      2.00000
     64       4.0461      2.00000
     65       4.0996      2.00000
     66       4.1471      2.00000
     67       4.3713      2.00000
     68       4.4282      2.00000
     69       4.4548      2.00000
     70       4.6225      2.00000
     71       4.7928      2.00000
     72       4.8602      2.00000
     73       4.9231      2.00000
     74       4.9628      2.00000
     75       4.9727      2.00000
     76       5.1516      2.00000
     77       5.1643      2.00000
     78       5.4883      2.00000
     79       5.5646      2.00000
     80       5.6598      2.00000
     81       7.0076      2.01343
     82       7.2664      1.95763
     83       7.2881      1.88271
     84       7.4345      0.86269
     85       7.4625      0.63521
     86       7.4675      0.59645
     87       7.4756      0.53599
     88       7.5006      0.36376
     89       7.5211      0.24430
     90       7.5308      0.19449
     91       7.5445      0.13264
     92       7.5478      0.11926
     93       7.5717      0.03757
     94       7.5728      0.03430
     95       7.5776      0.02138
     96       7.5896     -0.00647
     97       7.5965     -0.01972
     98       7.6109     -0.04182
     99       7.6120     -0.04315
    100       7.6217     -0.05374
    101       7.6275     -0.05859
    102       7.6342     -0.06314
    103       7.6491     -0.06924
    104       7.6649     -0.07089

 k-point     8 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4586      2.00000
      2     -27.4542      2.00000
      3     -27.4345      2.00000
      4     -27.4320      2.00000
      5     -27.4124      2.00000
      6     -27.4107      2.00000
      7     -27.4050      2.00000
      8     -27.4025      2.00000
      9     -10.7859      2.00000
     10     -10.7430      2.00000
     11     -10.7415      2.00000
     12     -10.7030      2.00000
     13     -10.6630      2.00000
     14     -10.6552      2.00000
     15     -10.6355      2.00000
     16     -10.5460      2.00000
     17     -10.5144      2.00000
     18     -10.4663      2.00000
     19     -10.4294      2.00000
     20     -10.4271      2.00000
     21     -10.3914      2.00000
     22     -10.3570      2.00000
     23     -10.3409      2.00000
     24     -10.3038      2.00000
     25     -10.2845      2.00000
     26     -10.2752      2.00000
     27     -10.2446      2.00000
     28     -10.2167      2.00000
     29     -10.2098      2.00000
     30     -10.1447      2.00000
     31     -10.1424      2.00000
     32     -10.1265      2.00000
     33      -5.5985      2.00000
     34      -5.4278      2.00000
     35      -5.2938      2.00000
     36      -5.2603      2.00000
     37      -5.1050      2.00000
     38      -5.0788      2.00000
     39      -5.0279      2.00000
     40      -4.9916      2.00000
     41      -4.9058      2.00000
     42      -4.8819      2.00000
     43      -4.8421      2.00000
     44      -4.8021      2.00000
     45       2.2867      2.00000
     46       2.4409      2.00000
     47       2.4819      2.00000
     48       2.6031      2.00000
     49       2.6515      2.00000
     50       2.8082      2.00000
     51       2.8458      2.00000
     52       2.9547      2.00000
     53       3.1921      2.00000
     54       3.2572      2.00000
     55       3.3062      2.00000
     56       3.3678      2.00000
     57       3.3835      2.00000
     58       3.5773      2.00000
     59       3.5807      2.00000
     60       3.7791      2.00000
     61       3.8389      2.00000
     62       3.8946      2.00000
     63       3.9407      2.00000
     64       4.0196      2.00000
     65       4.1203      2.00000
     66       4.1320      2.00000
     67       4.3860      2.00000
     68       4.4361      2.00000
     69       4.4433      2.00000
     70       4.5217      2.00000
     71       4.6188      2.00000
     72       4.8283      2.00000
     73       4.8720      2.00000
     74       4.9011      2.00000
     75       4.9456      2.00000
     76       5.0720      2.00000
     77       5.1888      2.00000
     78       5.2657      2.00000
     79       5.4098      2.00000
     80       5.6056      2.00000
     81       7.2759      1.92754
     82       7.3099      1.78394
     83       7.4162      1.01726
     84       7.4252      0.94055
     85       7.4801      0.50317
     86       7.4824      0.48653
     87       7.4877      0.44931
     88       7.5047      0.33869
     89       7.5248      0.22448
     90       7.5250      0.22375
     91       7.5262      0.21748
     92       7.5418      0.14398
     93       7.5531      0.09856
     94       7.5660      0.05457
     95       7.5704      0.04112
     96       7.5715      0.03807
     97       7.5833      0.00754
     98       7.6067     -0.03613
     99       7.6182     -0.05030
    100       7.6222     -0.05418
    101       7.6408     -0.06646
    102       7.6458     -0.06830
    103       7.6496     -0.06938
    104       7.6539     -0.07021

 k-point     9 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4465      2.00000
      2     -27.4442      2.00000
      3     -27.4243      2.00000
      4     -27.4229      2.00000
      5     -27.4009      2.00000
      6     -27.4006      2.00000
      7     -27.3974      2.00000
      8     -27.3956      2.00000
      9     -10.9247      2.00000
     10     -10.8977      2.00000
     11     -10.7934      2.00000
     12     -10.7862      2.00000
     13     -10.6804      2.00000
     14     -10.6643      2.00000
     15     -10.6417      2.00000
     16     -10.6061      2.00000
     17     -10.5733      2.00000
     18     -10.5287      2.00000
     19     -10.5211      2.00000
     20     -10.4984      2.00000
     21     -10.4239      2.00000
     22     -10.3792      2.00000
     23     -10.3255      2.00000
     24     -10.3082      2.00000
     25     -10.2771      2.00000
     26     -10.2497      2.00000
     27     -10.2405      2.00000
     28     -10.2332      2.00000
     29     -10.2130      2.00000
     30     -10.1544      2.00000
     31     -10.1271      2.00000
     32     -10.1176      2.00000
     33      -5.5512      2.00000
     34      -5.4805      2.00000
     35      -5.4066      2.00000
     36      -5.2170      2.00000
     37      -5.1856      2.00000
     38      -5.1296      2.00000
     39      -5.0459      2.00000
     40      -4.9912      2.00000
     41      -4.8703      2.00000
     42      -4.7807      2.00000
     43      -4.7279      2.00000
     44      -4.7229      2.00000
     45       2.2283      2.00000
     46       2.3423      2.00000
     47       2.4297      2.00000
     48       2.5982      2.00000
     49       2.6328      2.00000
     50       2.7553      2.00000
     51       2.8338      2.00000
     52       2.9622      2.00000
     53       3.0286      2.00000
     54       3.0362      2.00000
     55       3.1986      2.00000
     56       3.3586      2.00000
     57       3.4388      2.00000
     58       3.5792      2.00000
     59       3.6539      2.00000
     60       3.7196      2.00000
     61       3.7964      2.00000
     62       3.8945      2.00000
     63       4.0179      2.00000
     64       4.0609      2.00000
     65       4.1884      2.00000
     66       4.2541      2.00000
     67       4.2546      2.00000
     68       4.4091      2.00000
     69       4.4294      2.00000
     70       4.5167      2.00000
     71       4.6323      2.00000
     72       4.7950      2.00000
     73       4.8310      2.00000
     74       4.9007      2.00000
     75       4.9540      2.00000
     76       5.0290      2.00000
     77       5.0796      2.00000
     78       5.1669      2.00000
     79       5.3945      2.00000
     80       5.3957      2.00000
     81       7.3649      1.43370
     82       7.3770      1.34030
     83       7.4160      1.01842
     84       7.4449      0.77666
     85       7.4576      0.67342
     86       7.4913      0.42459
     87       7.4974      0.38467
     88       7.5098      0.30748
     89       7.5240      0.22871
     90       7.5249      0.22403
     91       7.5353      0.17341
     92       7.5467      0.12383
     93       7.5510      0.10655
     94       7.5576      0.08242
     95       7.5882     -0.00340
     96       7.5980     -0.02252
     97       7.5994     -0.02488
     98       7.6155     -0.04738
     99       7.6254     -0.05698
    100       7.6332     -0.06255
    101       7.6454     -0.06820
    102       7.6544     -0.07029
    103       7.6593     -0.07080
    104       7.6617     -0.07090

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4409      2.00000
      2     -27.4409      2.00000
      3     -27.4194      2.00000
      4     -27.4194      2.00000
      5     -27.3953      2.00000
      6     -27.3953      2.00000
      7     -27.3944      2.00000
      8     -27.3944      2.00000
      9     -10.9973      2.00000
     10     -10.9973      2.00000
     11     -10.8530      2.00000
     12     -10.8530      2.00000
     13     -10.7368      2.00000
     14     -10.7368      2.00000
     15     -10.6543      2.00000
     16     -10.6543      2.00000
     17     -10.5195      2.00000
     18     -10.5195      2.00000
     19     -10.4394      2.00000
     20     -10.4394      2.00000
     21     -10.4295      2.00000
     22     -10.4295      2.00000
     23     -10.2825      2.00000
     24     -10.2825      2.00000
     25     -10.2818      2.00000
     26     -10.2818      2.00000
     27     -10.2309      2.00000
     28     -10.2309      2.00000
     29     -10.1883      2.00000
     30     -10.1883      2.00000
     31     -10.1164      2.00000
     32     -10.1164      2.00000
     33      -5.6033      2.00000
     34      -5.6033      2.00000
     35      -5.3713      2.00000
     36      -5.3713      2.00000
     37      -5.2194      2.00000
     38      -5.2194      2.00000
     39      -4.9017      2.00000
     40      -4.9017      2.00000
     41      -4.7738      2.00000
     42      -4.7738      2.00000
     43      -4.6835      2.00000
     44      -4.6835      2.00000
     45       2.3137      2.00000
     46       2.3137      2.00000
     47       2.4398      2.00000
     48       2.4398      2.00000
     49       2.5387      2.00000
     50       2.5387      2.00000
     51       2.8728      2.00000
     52       2.8728      2.00000
     53       2.9874      2.00000
     54       2.9874      2.00000
     55       3.3097      2.00000
     56       3.3097      2.00000
     57       3.5893      2.00000
     58       3.5893      2.00000
     59       3.6806      2.00000
     60       3.6806      2.00000
     61       3.9152      2.00000
     62       3.9152      2.00000
     63       3.9577      2.00000
     64       3.9577      2.00000
     65       4.3083      2.00000
     66       4.3083      2.00000
     67       4.3374      2.00000
     68       4.3374      2.00000
     69       4.4541      2.00000
     70       4.4541      2.00000
     71       4.6303      2.00000
     72       4.6303      2.00000
     73       4.8829      2.00000
     74       4.8829      2.00000
     75       4.9093      2.00000
     76       4.9093      2.00000
     77       5.2006      2.00000
     78       5.2006      2.00000
     79       5.3397      2.00000
     80       5.3397      2.00000
     81       7.3805      1.31324
     82       7.3805      1.31322
     83       7.4094      1.07405
     84       7.4095      1.07401
     85       7.4943      0.40481
     86       7.4943      0.40480
     87       7.5098      0.30763
     88       7.5098      0.30761
     89       7.5206      0.24657
     90       7.5206      0.24655
     91       7.5435      0.13699
     92       7.5435      0.13698
     93       7.5518      0.10372
     94       7.5518      0.10371
     95       7.6102     -0.04093
     96       7.6102     -0.04093
     97       7.6121     -0.04330
     98       7.6121     -0.04331
     99       7.6508     -0.06963
    100       7.6508     -0.06963
    101       7.6540     -0.07023
    102       7.6540     -0.07023
    103       7.6702     -0.07055
    104       7.6702     -0.07055

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4619      2.00000
      2     -27.4619      2.00000
      3     -27.4563      2.00000
      4     -27.4563      2.00000
      5     -27.4250      2.00000
      6     -27.4250      2.00000
      7     -27.4162      2.00000
      8     -27.4162      2.00000
      9     -10.8911      2.00000
     10     -10.8911      2.00000
     11     -10.7072      2.00000
     12     -10.7072      2.00000
     13     -10.6503      2.00000
     14     -10.6503      2.00000
     15     -10.5303      2.00000
     16     -10.5303      2.00000
     17     -10.4441      2.00000
     18     -10.4441      2.00000
     19     -10.2704      2.00000
     20     -10.2704      2.00000
     21     -10.2335      2.00000
     22     -10.2335      2.00000
     23     -10.1868      2.00000
     24     -10.1868      2.00000
     25     -10.1577      2.00000
     26     -10.1577      2.00000
     27     -10.1556      2.00000
     28     -10.1556      2.00000
     29     -10.1366      2.00000
     30     -10.1366      2.00000
     31     -10.1013      2.00000
     32     -10.1013      2.00000
     33      -5.7101      2.00000
     34      -5.7101      2.00000
     35      -5.4055      2.00000
     36      -5.4055      2.00000
     37      -5.1828      2.00000
     38      -5.1828      2.00000
     39      -5.1144      2.00000
     40      -5.1144      2.00000
     41      -4.8048      2.00000
     42      -4.8048      2.00000
     43      -4.6211      2.00000
     44      -4.6211      2.00000
     45       2.3276      2.00000
     46       2.3276      2.00000
     47       2.5138      2.00000
     48       2.5138      2.00000
     49       2.8576      2.00000
     50       2.8576      2.00000
     51       3.1940      2.00000
     52       3.1940      2.00000
     53       3.3273      2.00000
     54       3.3273      2.00000
     55       3.3292      2.00000
     56       3.3292      2.00000
     57       3.4536      2.00000
     58       3.4536      2.00000
     59       3.6612      2.00000
     60       3.6612      2.00000
     61       3.6950      2.00000
     62       3.6950      2.00000
     63       3.6973      2.00000
     64       3.6973      2.00000
     65       4.2552      2.00000
     66       4.2552      2.00000
     67       4.3758      2.00000
     68       4.3758      2.00000
     69       4.6557      2.00000
     70       4.6557      2.00000
     71       4.9099      2.00000
     72       4.9099      2.00000
     73       5.0071      2.00000
     74       5.0071      2.00000
     75       5.1830      2.00000
     76       5.1830      2.00000
     77       5.2987      2.00000
     78       5.2987      2.00000
     79       5.6541      2.00000
     80       5.6541      2.00000
     81       7.1925      2.06766
     82       7.1926      2.06766
     83       7.3521      1.52669
     84       7.3521      1.52668
     85       7.4666      0.60345
     86       7.4666      0.60343
     87       7.4893      0.43813
     88       7.4893      0.43812
     89       7.5056      0.33291
     90       7.5056      0.33290
     91       7.5326      0.18612
     92       7.5326      0.18611
     93       7.5873     -0.00147
     94       7.5873     -0.00147
     95       7.5973     -0.02118
     96       7.5973     -0.02119
     97       7.6052     -0.03402
     98       7.6052     -0.03402
     99       7.6143     -0.04597
    100       7.6143     -0.04598
    101       7.6346     -0.06333
    102       7.6346     -0.06334
    103       7.6772     -0.06953
    104       7.6773     -0.06953

 k-point    12 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4575      2.00000
      2     -27.4575      2.00000
      3     -27.4522      2.00000
      4     -27.4522      2.00000
      5     -27.4208      2.00000
      6     -27.4208      2.00000
      7     -27.4131      2.00000
      8     -27.4130      2.00000
      9     -10.8490      2.00000
     10     -10.8490      2.00000
     11     -10.6857      2.00000
     12     -10.6857      2.00000
     13     -10.6489      2.00000
     14     -10.6489      2.00000
     15     -10.5340      2.00000
     16     -10.5340      2.00000
     17     -10.4290      2.00000
     18     -10.4290      2.00000
     19     -10.2851      2.00000
     20     -10.2851      2.00000
     21     -10.2692      2.00000
     22     -10.2692      2.00000
     23     -10.2494      2.00000
     24     -10.2494      2.00000
     25     -10.2283      2.00000
     26     -10.2283      2.00000
     27     -10.1967      2.00000
     28     -10.1967      2.00000
     29     -10.1756      2.00000
     30     -10.1756      2.00000
     31     -10.1446      2.00000
     32     -10.1446      2.00000
     33      -5.6110      2.00000
     34      -5.6110      2.00000
     35      -5.3431      2.00000
     36      -5.3431      2.00000
     37      -5.1180      2.00000
     38      -5.1180      2.00000
     39      -5.0951      2.00000
     40      -5.0951      2.00000
     41      -4.8688      2.00000
     42      -4.8688      2.00000
     43      -4.7064      2.00000
     44      -4.7064      2.00000
     45       2.3033      2.00000
     46       2.3033      2.00000
     47       2.5221      2.00000
     48       2.5221      2.00000
     49       2.8575      2.00000
     50       2.8575      2.00000
     51       2.9896      2.00000
     52       2.9896      2.00000
     53       3.2452      2.00000
     54       3.2452      2.00000
     55       3.3760      2.00000
     56       3.3760      2.00000
     57       3.4571      2.00000
     58       3.4571      2.00000
     59       3.6907      2.00000
     60       3.6907      2.00000
     61       3.7625      2.00000
     62       3.7625      2.00000
     63       3.9053      2.00000
     64       3.9053      2.00000
     65       3.9800      2.00000
     66       3.9800      2.00000
     67       4.5205      2.00000
     68       4.5205      2.00000
     69       4.7154      2.00000
     70       4.7154      2.00000
     71       4.8556      2.00000
     72       4.8556      2.00000
     73       4.9922      2.00000
     74       4.9922      2.00000
     75       5.0963      2.00000
     76       5.0963      2.00000
     77       5.2557      2.00000
     78       5.2557      2.00000
     79       5.6211      2.00000
     80       5.6211      2.00000
     81       7.2396      2.02026
     82       7.2396      2.02026
     83       7.3930      1.21153
     84       7.3930      1.21153
     85       7.4701      0.57713
     86       7.4701      0.57712
     87       7.4945      0.40349
     88       7.4945      0.40349
     89       7.5090      0.31231
     90       7.5090      0.31231
     91       7.5290      0.20320
     92       7.5290      0.20320
     93       7.5740      0.03119
     94       7.5740      0.03118
     95       7.5990     -0.02414
     96       7.5990     -0.02414
     97       7.6027     -0.03012
     98       7.6027     -0.03012
     99       7.6154     -0.04726
    100       7.6154     -0.04726
    101       7.6322     -0.06192
    102       7.6322     -0.06192
    103       7.6586     -0.07075
    104       7.6586     -0.07075

 k-point    13 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4465      2.00000
      2     -27.4465      2.00000
      3     -27.4426      2.00000
      4     -27.4426      2.00000
      5     -27.4108      2.00000
      6     -27.4108      2.00000
      7     -27.4049      2.00000
      8     -27.4049      2.00000
      9     -10.7440      2.00000
     10     -10.7440      2.00000
     11     -10.7194      2.00000
     12     -10.7194      2.00000
     13     -10.6707      2.00000
     14     -10.6707      2.00000
     15     -10.5923      2.00000
     16     -10.5923      2.00000
     17     -10.4601      2.00000
     18     -10.4601      2.00000
     19     -10.3877      2.00000
     20     -10.3877      2.00000
     21     -10.3824      2.00000
     22     -10.3824      2.00000
     23     -10.3600      2.00000
     24     -10.3600      2.00000
     25     -10.2812      2.00000
     26     -10.2812      2.00000
     27     -10.2423      2.00000
     28     -10.2423      2.00000
     29     -10.2047      2.00000
     30     -10.2047      2.00000
     31     -10.1387      2.00000
     32     -10.1387      2.00000
     33      -5.4607      2.00000
     34      -5.4606      2.00000
     35      -5.2656      2.00000
     36      -5.2656      2.00000
     37      -5.0756      2.00000
     38      -5.0756      2.00000
     39      -4.9969      2.00000
     40      -4.9969      2.00000
     41      -4.9623      2.00000
     42      -4.9623      2.00000
     43      -4.8303      2.00000
     44      -4.8303      2.00000
     45       2.2428      2.00000
     46       2.2428      2.00000
     47       2.5232      2.00000
     48       2.5232      2.00000
     49       2.6547      2.00000
     50       2.6547      2.00000
     51       3.0252      2.00000
     52       3.0252      2.00000
     53       3.1446      2.00000
     54       3.1446      2.00000
     55       3.2858      2.00000
     56       3.2858      2.00000
     57       3.5359      2.00000
     58       3.5359      2.00000
     59       3.6240      2.00000
     60       3.6240      2.00000
     61       3.8515      2.00000
     62       3.8515      2.00000
     63       3.9080      2.00000
     64       3.9080      2.00000
     65       4.1699      2.00000
     66       4.1699      2.00000
     67       4.4415      2.00000
     68       4.4415      2.00000
     69       4.6407      2.00000
     70       4.6407      2.00000
     71       4.7640      2.00000
     72       4.7640      2.00000
     73       4.9143      2.00000
     74       4.9143      2.00000
     75       5.0029      2.00000
     76       5.0029      2.00000
     77       5.2155      2.00000
     78       5.2155      2.00000
     79       5.6248      2.00000
     80       5.6248      2.00000
     81       7.2987      1.83777
     82       7.2987      1.83776
     83       7.4442      0.78176
     84       7.4442      0.78175
     85       7.4647      0.61806
     86       7.4647      0.61805
     87       7.5128      0.29022
     88       7.5128      0.29021
     89       7.5174      0.26427
     90       7.5174      0.26427
     91       7.5417      0.14445
     92       7.5417      0.14444
     93       7.5636      0.06222
     94       7.5636      0.06221
     95       7.5847      0.00417
     96       7.5847      0.00417
     97       7.5985     -0.02327
     98       7.5985     -0.02328
     99       7.6067     -0.03619
    100       7.6067     -0.03619
    101       7.6387     -0.06552
    102       7.6387     -0.06552
    103       7.6408     -0.06646
    104       7.6408     -0.06646

 k-point    14 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4354      2.00000
      2     -27.4354      2.00000
      3     -27.4332      2.00000
      4     -27.4332      2.00000
      5     -27.4005      2.00000
      6     -27.4005      2.00000
      7     -27.3972      2.00000
      8     -27.3972      2.00000
      9     -10.8653      2.00000
     10     -10.8653      2.00000
     11     -10.8386      2.00000
     12     -10.8386      2.00000
     13     -10.6787      2.00000
     14     -10.6787      2.00000
     15     -10.6397      2.00000
     16     -10.6397      2.00000
     17     -10.5742      2.00000
     18     -10.5742      2.00000
     19     -10.4288      2.00000
     20     -10.4288      2.00000
     21     -10.3694      2.00000
     22     -10.3694      2.00000
     23     -10.3445      2.00000
     24     -10.3445      2.00000
     25     -10.2732      2.00000
     26     -10.2732      2.00000
     27     -10.2455      2.00000
     28     -10.2455      2.00000
     29     -10.1874      2.00000
     30     -10.1874      2.00000
     31     -10.1421      2.00000
     32     -10.1421      2.00000
     33      -5.4658      2.00000
     34      -5.4658      2.00000
     35      -5.3477      2.00000
     36      -5.3477      2.00000
     37      -5.1345      2.00000
     38      -5.1345      2.00000
     39      -5.0728      2.00000
     40      -5.0728      2.00000
     41      -4.8049      2.00000
     42      -4.8049      2.00000
     43      -4.7127      2.00000
     44      -4.7127      2.00000
     45       2.3051      2.00000
     46       2.3051      2.00000
     47       2.3698      2.00000
     48       2.3698      2.00000
     49       2.6226      2.00000
     50       2.6226      2.00000
     51       2.9725      2.00000
     52       2.9725      2.00000
     53       3.1116      2.00000
     54       3.1116      2.00000
     55       3.2156      2.00000
     56       3.2156      2.00000
     57       3.3320      2.00000
     58       3.3320      2.00000
     59       3.6985      2.00000
     60       3.6985      2.00000
     61       3.8529      2.00000
     62       3.8529      2.00000
     63       3.9208      2.00000
     64       3.9208      2.00000
     65       4.2515      2.00000
     66       4.2515      2.00000
     67       4.4667      2.00000
     68       4.4667      2.00000
     69       4.5397      2.00000
     70       4.5397      2.00000
     71       4.6876      2.00000
     72       4.6876      2.00000
     73       4.8107      2.00000
     74       4.8107      2.00000
     75       5.0258      2.00000
     76       5.0258      2.00000
     77       5.1694      2.00000
     78       5.1694      2.00000
     79       5.6233      2.00000
     80       5.6233      2.00000
     81       7.3379      1.62276
     82       7.3379      1.62275
     83       7.4311      0.89086
     84       7.4311      0.89085
     85       7.4803      0.50166
     86       7.4803      0.50165
     87       7.5187      0.25703
     88       7.5187      0.25701
     89       7.5391      0.15588
     90       7.5391      0.15588
     91       7.5433      0.13792
     92       7.5433      0.13791
     93       7.5627      0.06509
     94       7.5627      0.06509
     95       7.5789      0.01823
     96       7.5789      0.01823
     97       7.6099     -0.04057
     98       7.6099     -0.04057
     99       7.6200     -0.05206
    100       7.6200     -0.05206
    101       7.6533     -0.07012
    102       7.6533     -0.07012
    103       7.6616     -0.07090
    104       7.6622     -0.07091

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4302      2.00000
      2     -27.4302      2.00000
      3     -27.4302      2.00000
      4     -27.4302      2.00000
      5     -27.3951      2.00000
      6     -27.3951      2.00000
      7     -27.3951      2.00000
      8     -27.3951      2.00000
      9     -10.9252      2.00000
     10     -10.9252      2.00000
     11     -10.9252      2.00000
     12     -10.9252      2.00000
     13     -10.7178      2.00000
     14     -10.7178      2.00000
     15     -10.7178      2.00000
     16     -10.7178      2.00000
     17     -10.4708      2.00000
     18     -10.4708      2.00000
     19     -10.4708      2.00000
     20     -10.4708      2.00000
     21     -10.3329      2.00000
     22     -10.3329      2.00000
     23     -10.3329      2.00000
     24     -10.3329      2.00000
     25     -10.2590      2.00000
     26     -10.2590      2.00000
     27     -10.2590      2.00000
     28     -10.2590      2.00000
     29     -10.1609      2.00000
     30     -10.1609      2.00000
     31     -10.1609      2.00000
     32     -10.1609      2.00000
     33      -5.4670      2.00000
     34      -5.4670      2.00000
     35      -5.4670      2.00000
     36      -5.4670      2.00000
     37      -5.1239      2.00000
     38      -5.1239      2.00000
     39      -5.1239      2.00000
     40      -5.1239      2.00000
     41      -4.6799      2.00000
     42      -4.6799      2.00000
     43      -4.6799      2.00000
     44      -4.6799      2.00000
     45       2.3493      2.00000
     46       2.3493      2.00000
     47       2.3493      2.00000
     48       2.3493      2.00000
     49       2.7497      2.00000
     50       2.7497      2.00000
     51       2.7497      2.00000
     52       2.7497      2.00000
     53       3.0482      2.00000
     54       3.0482      2.00000
     55       3.0482      2.00000
     56       3.0482      2.00000
     57       3.5648      2.00000
     58       3.5648      2.00000
     59       3.5648      2.00000
     60       3.5648      2.00000
     61       3.9301      2.00000
     62       3.9301      2.00000
     63       3.9301      2.00000
     64       3.9301      2.00000
     65       4.2971      2.00000
     66       4.2971      2.00000
     67       4.2971      2.00000
     68       4.2971      2.00000
     69       4.5597      2.00000
     70       4.5597      2.00000
     71       4.5597      2.00000
     72       4.5597      2.00000
     73       4.9058      2.00000
     74       4.9058      2.00000
     75       4.9058      2.00000
     76       4.9058      2.00000
     77       5.4529      2.00000
     78       5.4529      2.00000
     79       5.4529      2.00000
     80       5.4529      2.00000
     81       7.3875      1.25673
     82       7.3875      1.25672
     83       7.3875      1.25669
     84       7.3875      1.25667
     85       7.5007      0.36352
     86       7.5007      0.36351
     87       7.5007      0.36351
     88       7.5007      0.36349
     89       7.5445      0.13286
     90       7.5445      0.13286
     91       7.5445      0.13285
     92       7.5445      0.13284
     93       7.5695      0.04402
     94       7.5695      0.04402
     95       7.5695      0.04401
     96       7.5695      0.04401
     97       7.6393     -0.06579
     98       7.6393     -0.06579
     99       7.6393     -0.06579
    100       7.6393     -0.06581
    101       7.6724     -0.07030
    102       7.6724     -0.07030
    103       7.6724     -0.07030
    104       7.6751     -0.06991

 k-point    16 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4774      2.00000
      2     -27.4774      2.00000
      3     -27.4422      2.00000
      4     -27.4422      2.00000
      5     -27.4265      2.00000
      6     -27.4265      2.00000
      7     -27.4132      2.00000
      8     -27.4132      2.00000
      9     -10.9475      2.00000
     10     -10.9475      2.00000
     11     -10.7854      2.00000
     12     -10.7854      2.00000
     13     -10.7119      2.00000
     14     -10.7119      2.00000
     15     -10.4787      2.00000
     16     -10.4787      2.00000
     17     -10.3099      2.00000
     18     -10.3099      2.00000
     19     -10.2653      2.00000
     20     -10.2653      2.00000
     21     -10.2229      2.00000
     22     -10.2229      2.00000
     23     -10.1947      2.00000
     24     -10.1947      2.00000
     25     -10.1452      2.00000
     26     -10.1452      2.00000
     27     -10.1407      2.00000
     28     -10.1407      2.00000
     29     -10.1198      2.00000
     30     -10.1198      2.00000
     31     -10.0935      2.00000
     32     -10.0935      2.00000
     33      -6.1370      2.00000
     34      -6.1370      2.00000
     35      -5.3439      2.00000
     36      -5.3439      2.00000
     37      -5.1147      2.00000
     38      -5.1147      2.00000
     39      -4.9199      2.00000
     40      -4.9199      2.00000
     41      -4.7532      2.00000
     42      -4.7532      2.00000
     43      -4.5496      2.00000
     44      -4.5496      2.00000
     45       1.8768      2.00000
     46       1.8768      2.00000
     47       2.5049      2.00000
     48       2.5049      2.00000
     49       2.8996      2.00000
     50       2.8996      2.00000
     51       3.1563      2.00000
     52       3.1563      2.00000
     53       3.1674      2.00000
     54       3.1674      2.00000
     55       3.5762      2.00000
     56       3.5762      2.00000
     57       3.6183      2.00000
     58       3.6183      2.00000
     59       3.7016      2.00000
     60       3.7016      2.00000
     61       3.8488      2.00000
     62       3.8488      2.00000
     63       4.0345      2.00000
     64       4.0345      2.00000
     65       4.3427      2.00000
     66       4.3427      2.00000
     67       4.3673      2.00000
     68       4.3673      2.00000
     69       4.5237      2.00000
     70       4.5237      2.00000
     71       4.7168      2.00000
     72       4.7168      2.00000
     73       4.9036      2.00000
     74       4.9036      2.00000
     75       5.2945      2.00000
     76       5.2945      2.00000
     77       5.3601      2.00000
     78       5.3601      2.00000
     79       5.5705      2.00000
     80       5.5705      2.00000
     81       6.8355      2.00030
     82       6.8355      2.00030
     83       7.3694      1.39995
     84       7.3694      1.39993
     85       7.4321      0.88300
     86       7.4321      0.88297
     87       7.5014      0.35870
     88       7.5014      0.35870
     89       7.5458      0.12752
     90       7.5458      0.12751
     91       7.5632      0.06339
     92       7.5632      0.06339
     93       7.5820      0.01057
     94       7.5820      0.01057
     95       7.5935     -0.01429
     96       7.5935     -0.01429
     97       7.6045     -0.03291
     98       7.6045     -0.03291
     99       7.6118     -0.04291
    100       7.6118     -0.04291
    101       7.6157     -0.04754
    102       7.6157     -0.04754
    103       7.6638     -0.07091
    104       7.6638     -0.07091

 k-point    17 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4728      2.00000
      2     -27.4728      2.00000
      3     -27.4382      2.00000
      4     -27.4382      2.00000
      5     -27.4225      2.00000
      6     -27.4225      2.00000
      7     -27.4099      2.00000
      8     -27.4099      2.00000
      9     -10.9022      2.00000
     10     -10.9022      2.00000
     11     -10.7471      2.00000
     12     -10.7471      2.00000
     13     -10.6939      2.00000
     14     -10.6939      2.00000
     15     -10.4827      2.00000
     16     -10.4827      2.00000
     17     -10.3663      2.00000
     18     -10.3663      2.00000
     19     -10.3169      2.00000
     20     -10.3169      2.00000
     21     -10.2475      2.00000
     22     -10.2475      2.00000
     23     -10.2230      2.00000
     24     -10.2230      2.00000
     25     -10.2023      2.00000
     26     -10.2023      2.00000
     27     -10.1912      2.00000
     28     -10.1912      2.00000
     29     -10.1577      2.00000
     30     -10.1577      2.00000
     31     -10.1271      2.00000
     32     -10.1271      2.00000
     33      -5.9636      2.00000
     34      -5.9636      2.00000
     35      -5.2668      2.00000
     36      -5.2668      2.00000
     37      -5.0656      2.00000
     38      -5.0656      2.00000
     39      -4.9650      2.00000
     40      -4.9650      2.00000
     41      -4.8509      2.00000
     42      -4.8509      2.00000
     43      -4.6317      2.00000
     44      -4.6317      2.00000
     45       2.0930      2.00000
     46       2.0930      2.00000
     47       2.4672      2.00000
     48       2.4672      2.00000
     49       2.9378      2.00000
     50       2.9378      2.00000
     51       3.0960      2.00000
     52       3.0960      2.00000
     53       3.2802      2.00000
     54       3.2802      2.00000
     55       3.3934      2.00000
     56       3.3934      2.00000
     57       3.5516      2.00000
     58       3.5516      2.00000
     59       3.6797      2.00000
     60       3.6797      2.00000
     61       3.9999      2.00000
     62       3.9999      2.00000
     63       4.0080      2.00000
     64       4.0080      2.00000
     65       4.1034      2.00000
     66       4.1034      2.00000
     67       4.4004      2.00000
     68       4.4004      2.00000
     69       4.5202      2.00000
     70       4.5202      2.00000
     71       4.6269      2.00000
     72       4.6269      2.00000
     73       4.9145      2.00000
     74       4.9145      2.00000
     75       5.0300      2.00000
     76       5.0300      2.00000
     77       5.4593      2.00000
     78       5.4593      2.00000
     79       5.5567      2.00000
     80       5.5567      2.00000
     81       6.9945      2.01071
     82       6.9945      2.01071
     83       7.4005      1.14899
     84       7.4005      1.14897
     85       7.4482      0.74912
     86       7.4482      0.74911
     87       7.4846      0.47121
     88       7.4846      0.47120
     89       7.5410      0.14762
     90       7.5410      0.14762
     91       7.5493      0.11342
     92       7.5493      0.11342
     93       7.5800      0.01540
     94       7.5800      0.01540
     95       7.5878     -0.00268
     96       7.5878     -0.00268
     97       7.5916     -0.01050
     98       7.5916     -0.01050
     99       7.6097     -0.04027
    100       7.6097     -0.04027
    101       7.6174     -0.04941
    102       7.6174     -0.04941
    103       7.6605     -0.07086
    104       7.6605     -0.07086

 k-point    18 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4615      2.00000
      2     -27.4615      2.00000
      3     -27.4289      2.00000
      4     -27.4289      2.00000
      5     -27.4123      2.00000
      6     -27.4123      2.00000
      7     -27.4025      2.00000
      8     -27.4025      2.00000
      9     -10.7837      2.00000
     10     -10.7837      2.00000
     11     -10.7304      2.00000
     12     -10.7304      2.00000
     13     -10.6602      2.00000
     14     -10.6602      2.00000
     15     -10.5827      2.00000
     16     -10.5827      2.00000
     17     -10.5027      2.00000
     18     -10.5027      2.00000
     19     -10.4695      2.00000
     20     -10.4695      2.00000
     21     -10.3551      2.00000
     22     -10.3551      2.00000
     23     -10.3194      2.00000
     24     -10.3194      2.00000
     25     -10.2461      2.00000
     26     -10.2461      2.00000
     27     -10.2128      2.00000
     28     -10.2128      2.00000
     29     -10.1907      2.00000
     30     -10.1907      2.00000
     31     -10.1113      2.00000
     32     -10.1113      2.00000
     33      -5.5882      2.00000
     34      -5.5882      2.00000
     35      -5.2551      2.00000
     36      -5.2551      2.00000
     37      -5.1099      2.00000
     38      -5.1099      2.00000
     39      -5.0084      2.00000
     40      -5.0084      2.00000
     41      -4.8566      2.00000
     42      -4.8566      2.00000
     43      -4.8060      2.00000
     44      -4.8060      2.00000
     45       2.4213      2.00000
     46       2.4213      2.00000
     47       2.6311      2.00000
     48       2.6311      2.00000
     49       2.8198      2.00000
     50       2.8198      2.00000
     51       2.8948      2.00000
     52       2.8948      2.00000
     53       3.1138      2.00000
     54       3.1138      2.00000
     55       3.3079      2.00000
     56       3.3079      2.00000
     57       3.5315      2.00000
     58       3.5315      2.00000
     59       3.7943      2.00000
     60       3.7943      2.00000
     61       3.8799      2.00000
     62       3.8800      2.00000
     63       3.9364      2.00000
     64       3.9364      2.00000
     65       4.1944      2.00000
     66       4.1944      2.00000
     67       4.3705      2.00000
     68       4.3705      2.00000
     69       4.4607      2.00000
     70       4.4607      2.00000
     71       4.6312      2.00000
     72       4.6312      2.00000
     73       4.6588      2.00000
     74       4.6588      2.00000
     75       5.0253      2.00000
     76       5.0253      2.00000
     77       5.2327      2.00000
     78       5.2327      2.00000
     79       5.4973      2.00000
     80       5.4973      2.00000
     81       7.2718      1.94116
     82       7.2718      1.94115
     83       7.4413      0.80639
     84       7.4413      0.80638
     85       7.4692      0.58348
     86       7.4692      0.58348
     87       7.4868      0.45566
     88       7.4868      0.45564
     89       7.5122      0.29376
     90       7.5122      0.29375
     91       7.5315      0.19112
     92       7.5315      0.19111
     93       7.5593      0.07637
     94       7.5593      0.07637
     95       7.5606      0.07193
     96       7.5606      0.07193
     97       7.6027     -0.03019
     98       7.6027     -0.03019
     99       7.6218     -0.05380
    100       7.6218     -0.05381
    101       7.6312     -0.06128
    102       7.6312     -0.06128
    103       7.6635     -0.07092
    104       7.6635     -0.07092

 k-point    19 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4501      2.00000
      2     -27.4501      2.00000
      3     -27.4194      2.00000
      4     -27.4194      2.00000
      5     -27.4012      2.00000
      6     -27.4012      2.00000
      7     -27.3957      2.00000
      8     -27.3957      2.00000
      9     -10.9390      2.00000
     10     -10.9390      2.00000
     11     -10.7199      2.00000
     12     -10.7199      2.00000
     13     -10.6974      2.00000
     14     -10.6974      2.00000
     15     -10.6419      2.00000
     16     -10.6419      2.00000
     17     -10.5604      2.00000
     18     -10.5604      2.00000
     19     -10.4904      2.00000
     20     -10.4904      2.00000
     21     -10.4379      2.00000
     22     -10.4379      2.00000
     23     -10.3407      2.00000
     24     -10.3407      2.00000
     25     -10.2458      2.00000
     26     -10.2458      2.00000
     27     -10.2220      2.00000
     28     -10.2220      2.00000
     29     -10.1880      2.00000
     30     -10.1880      2.00000
     31     -10.0952      2.00000
     32     -10.0951      2.00000
     33      -5.5865      2.00000
     34      -5.5865      2.00000
     35      -5.2543      2.00000
     36      -5.2543      2.00000
     37      -5.1348      2.00000
     38      -5.1348      2.00000
     39      -5.0528      2.00000
     40      -5.0528      2.00000
     41      -4.7855      2.00000
     42      -4.7855      2.00000
     43      -4.7572      2.00000
     44      -4.7572      2.00000
     45       2.3957      2.00000
     46       2.3957      2.00000
     47       2.4984      2.00000
     48       2.4984      2.00000
     49       2.6134      2.00000
     50       2.6134      2.00000
     51       2.9283      2.00000
     52       2.9283      2.00000
     53       3.0774      2.00000
     54       3.0774      2.00000
     55       3.3519      2.00000
     56       3.3519      2.00000
     57       3.6238      2.00000
     58       3.6238      2.00000
     59       3.7224      2.00000
     60       3.7224      2.00000
     61       3.9009      2.00000
     62       3.9009      2.00000
     63       4.0773      2.00000
     64       4.0773      2.00000
     65       4.1688      2.00000
     66       4.1688      2.00000
     67       4.3184      2.00000
     68       4.3184      2.00000
     69       4.4509      2.00000
     70       4.4509      2.00000
     71       4.7056      2.00000
     72       4.7056      2.00000
     73       4.7581      2.00000
     74       4.7581      2.00000
     75       4.9285      2.00000
     76       4.9285      2.00000
     77       4.9741      2.00000
     78       4.9741      2.00000
     79       5.3305      2.00000
     80       5.3305      2.00000
     81       7.4144      1.03224
     82       7.4144      1.03222
     83       7.4407      0.81137
     84       7.4407      0.81136
     85       7.4670      0.60047
     86       7.4670      0.60045
     87       7.4821      0.48897
     88       7.4821      0.48897
     89       7.5136      0.28560
     90       7.5136      0.28559
     91       7.5404      0.15033
     92       7.5404      0.15032
     93       7.5491      0.11398
     94       7.5491      0.11398
     95       7.5562      0.08727
     96       7.5562      0.08727
     97       7.6242     -0.05595
     98       7.6242     -0.05596
     99       7.6360     -0.06416
    100       7.6360     -0.06416
    101       7.6558     -0.07048
    102       7.6558     -0.07048
    103       7.6826     -0.06838
    104       7.6831     -0.06825

 k-point    20 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4454      2.00000
      2     -27.4454      2.00000
      3     -27.4152      2.00000
      4     -27.4152      2.00000
      5     -27.3956      2.00000
      6     -27.3956      2.00000
      7     -27.3939      2.00000
      8     -27.3939      2.00000
      9     -11.0298      2.00000
     10     -11.0298      2.00000
     11     -10.7834      2.00000
     12     -10.7834      2.00000
     13     -10.7684      2.00000
     14     -10.7684      2.00000
     15     -10.6118      2.00000
     16     -10.6118      2.00000
     17     -10.5767      2.00000
     18     -10.5767      2.00000
     19     -10.4423      2.00000
     20     -10.4423      2.00000
     21     -10.3946      2.00000
     22     -10.3946      2.00000
     23     -10.3296      2.00000
     24     -10.3296      2.00000
     25     -10.3061      2.00000
     26     -10.3061      2.00000
     27     -10.2127      2.00000
     28     -10.2127      2.00000
     29     -10.1825      2.00000
     30     -10.1825      2.00000
     31     -10.0885      2.00000
     32     -10.0885      2.00000
     33      -5.6913      2.00000
     34      -5.6913      2.00000
     35      -5.2740      2.00000
     36      -5.2740      2.00000
     37      -5.2373      2.00000
     38      -5.2373      2.00000
     39      -4.8287      2.00000
     40      -4.8287      2.00000
     41      -4.8101      2.00000
     42      -4.8101      2.00000
     43      -4.7229      2.00000
     44      -4.7229      2.00000
     45       2.2489      2.00000
     46       2.2489      2.00000
     47       2.4469      2.00000
     48       2.4470      2.00000
     49       2.6126      2.00000
     50       2.6126      2.00000
     51       2.7788      2.00000
     52       2.7788      2.00000
     53       3.0903      2.00000
     54       3.0903      2.00000
     55       3.5453      2.00000
     56       3.5453      2.00000
     57       3.5912      2.00000
     58       3.5912      2.00000
     59       3.7304      2.00000
     60       3.7304      2.00000
     61       3.9663      2.00000
     62       3.9663      2.00000
     63       4.0725      2.00000
     64       4.0725      2.00000
     65       4.2154      2.00000
     66       4.2154      2.00000
     67       4.3429      2.00000
     68       4.3429      2.00000
     69       4.4726      2.00000
     70       4.4726      2.00000
     71       4.5400      2.00000
     72       4.5400      2.00000
     73       4.8822      2.00000
     74       4.8822      2.00000
     75       4.8900      2.00000
     76       4.8900      2.00000
     77       5.0035      2.00000
     78       5.0035      2.00000
     79       5.1953      2.00000
     80       5.1953      2.00000
     81       7.4129      1.04484
     82       7.4129      1.04481
     83       7.4196      0.98789
     84       7.4196      0.98787
     85       7.4763      0.53065
     86       7.4763      0.53064
     87       7.5020      0.35488
     88       7.5021      0.35484
     89       7.5272      0.21252
     90       7.5272      0.21251
     91       7.5334      0.18191
     92       7.5334      0.18189
     93       7.5523      0.10180
     94       7.5523      0.10179
     95       7.5605      0.07252
     96       7.5605      0.07250
     97       7.6373     -0.06480
     98       7.6373     -0.06481
     99       7.6553     -0.07041
    100       7.6553     -0.07042
    101       7.6600     -0.07084
    102       7.6600     -0.07084
    103       7.6947     -0.06480
    104       7.6988     -0.06333

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4721      2.00000
      2     -27.4721      2.00000
      3     -27.4464      2.00000
      4     -27.4464      2.00000
      5     -27.4259      2.00000
      6     -27.4259      2.00000
      7     -27.4145      2.00000
      8     -27.4145      2.00000
      9     -10.9039      2.00000
     10     -10.9039      2.00000
     11     -10.7857      2.00000
     12     -10.7857      2.00000
     13     -10.6887      2.00000
     14     -10.6887      2.00000
     15     -10.4779      2.00000
     16     -10.4779      2.00000
     17     -10.3536      2.00000
     18     -10.3536      2.00000
     19     -10.2669      2.00000
     20     -10.2669      2.00000
     21     -10.2309      2.00000
     22     -10.2309      2.00000
     23     -10.2095      2.00000
     24     -10.2095      2.00000
     25     -10.1510      2.00000
     26     -10.1510      2.00000
     27     -10.1432      2.00000
     28     -10.1432      2.00000
     29     -10.1319      2.00000
     30     -10.1319      2.00000
     31     -10.0972      2.00000
     32     -10.0972      2.00000
     33      -5.9712      2.00000
     34      -5.9712      2.00000
     35      -5.3292      2.00000
     36      -5.3292      2.00000
     37      -5.1565      2.00000
     38      -5.1565      2.00000
     39      -5.0080      2.00000
     40      -5.0080      2.00000
     41      -4.7584      2.00000
     42      -4.7584      2.00000
     43      -4.6049      2.00000
     44      -4.6049      2.00000
     45       2.0234      2.00000
     46       2.0234      2.00000
     47       2.5749      2.00000
     48       2.5750      2.00000
     49       2.9812      2.00000
     50       2.9812      2.00000
     51       3.1484      2.00000
     52       3.1484      2.00000
     53       3.2769      2.00000
     54       3.2769      2.00000
     55       3.3040      2.00000
     56       3.3040      2.00000
     57       3.4795      2.00000
     58       3.4795      2.00000
     59       3.6222      2.00000
     60       3.6222      2.00000
     61       3.8685      2.00000
     62       3.8685      2.00000
     63       3.9281      2.00000
     64       3.9281      2.00000
     65       4.2584      2.00000
     66       4.2584      2.00000
     67       4.4929      2.00000
     68       4.4929      2.00000
     69       4.6788      2.00000
     70       4.6788      2.00000
     71       4.6958      2.00000
     72       4.6958      2.00000
     73       4.9312      2.00000
     74       4.9312      2.00000
     75       5.1631      2.00000
     76       5.1631      2.00000
     77       5.2992      2.00000
     78       5.2992      2.00000
     79       5.6998      2.00000
     80       5.6998      2.00000
     81       6.9994      2.01166
     82       6.9994      2.01166
     83       7.3742      1.36261
     84       7.3742      1.36259
     85       7.4380      0.83372
     86       7.4380      0.83367
     87       7.4954      0.39768
     88       7.4954      0.39767
     89       7.5331      0.18341
     90       7.5331      0.18339
     91       7.5583      0.07997
     92       7.5583      0.07996
     93       7.5728      0.03439
     94       7.5728      0.03439
     95       7.5958     -0.01855
     96       7.5958     -0.01855
     97       7.6078     -0.03765
     98       7.6078     -0.03765
     99       7.6131     -0.04459
    100       7.6131     -0.04459
    101       7.6269     -0.05815
    102       7.6269     -0.05815
    103       7.6654     -0.07088
    104       7.6654     -0.07088

 k-point    22 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4676      2.00000
      2     -27.4676      2.00000
      3     -27.4426      2.00000
      4     -27.4426      2.00000
      5     -27.4219      2.00000
      6     -27.4219      2.00000
      7     -27.4113      2.00000
      8     -27.4113      2.00000
      9     -10.8628      2.00000
     10     -10.8628      2.00000
     11     -10.7502      2.00000
     12     -10.7502      2.00000
     13     -10.6760      2.00000
     14     -10.6760      2.00000
     15     -10.4718      2.00000
     16     -10.4718      2.00000
     17     -10.4046      2.00000
     18     -10.4046      2.00000
     19     -10.3100      2.00000
     20     -10.3100      2.00000
     21     -10.2544      2.00000
     22     -10.2544      2.00000
     23     -10.2176      2.00000
     24     -10.2176      2.00000
     25     -10.2131      2.00000
     26     -10.2131      2.00000
     27     -10.2002      2.00000
     28     -10.2002      2.00000
     29     -10.1704      2.00000
     30     -10.1704      2.00000
     31     -10.1460      2.00000
     32     -10.1460      2.00000
     33      -5.8254      2.00000
     34      -5.8254      2.00000
     35      -5.2622      2.00000
     36      -5.2622      2.00000
     37      -5.1225      2.00000
     38      -5.1225      2.00000
     39      -5.0061      2.00000
     40      -5.0061      2.00000
     41      -4.8354      2.00000
     42      -4.8354      2.00000
     43      -4.6912      2.00000
     44      -4.6912      2.00000
     45       2.1610      2.00000
     46       2.1610      2.00000
     47       2.5238      2.00000
     48       2.5238      2.00000
     49       2.9702      2.00000
     50       2.9702      2.00000
     51       3.0635      2.00000
     52       3.0635      2.00000
     53       3.1544      2.00000
     54       3.1544      2.00000
     55       3.3856      2.00000
     56       3.3856      2.00000
     57       3.5367      2.00000
     58       3.5367      2.00000
     59       3.6005      2.00000
     60       3.6005      2.00000
     61       3.8352      2.00000
     62       3.8352      2.00000
     63       4.0052      2.00000
     64       4.0052      2.00000
     65       4.1564      2.00000
     66       4.1564      2.00000
     67       4.4804      2.00000
     68       4.4804      2.00000
     69       4.5863      2.00000
     70       4.5863      2.00000
     71       4.7714      2.00000
     72       4.7714      2.00000
     73       4.8540      2.00000
     74       4.8540      2.00000
     75       5.0470      2.00000
     76       5.0470      2.00000
     77       5.3609      2.00000
     78       5.3609      2.00000
     79       5.6324      2.00000
     80       5.6324      2.00000
     81       7.1146      2.05369
     82       7.1146      2.05369
     83       7.3997      1.15586
     84       7.3997      1.15585
     85       7.4622      0.63728
     86       7.4622      0.63725
     87       7.4800      0.50384
     88       7.4800      0.50383
     89       7.5285      0.20566
     90       7.5286      0.20565
     91       7.5508      0.10731
     92       7.5508      0.10730
     93       7.5687      0.04626
     94       7.5687      0.04626
     95       7.5868     -0.00037
     96       7.5868     -0.00037
     97       7.6000     -0.02591
     98       7.6000     -0.02591
     99       7.6184     -0.05041
    100       7.6184     -0.05041
    101       7.6297     -0.06019
    102       7.6297     -0.06019
    103       7.6573     -0.07064
    104       7.6573     -0.07064

 k-point    23 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4565      2.00000
      2     -27.4565      2.00000
      3     -27.4332      2.00000
      4     -27.4332      2.00000
      5     -27.4118      2.00000
      6     -27.4118      2.00000
      7     -27.4036      2.00000
      8     -27.4036      2.00000
      9     -10.7616      2.00000
     10     -10.7616      2.00000
     11     -10.7237      2.00000
     12     -10.7237      2.00000
     13     -10.6665      2.00000
     14     -10.6665      2.00000
     15     -10.5932      2.00000
     16     -10.5932      2.00000
     17     -10.4944      2.00000
     18     -10.4944      2.00000
     19     -10.4320      2.00000
     20     -10.4320      2.00000
     21     -10.3716      2.00000
     22     -10.3716      2.00000
     23     -10.3219      2.00000
     24     -10.3219      2.00000
     25     -10.2548      2.00000
     26     -10.2548      2.00000
     27     -10.2210      2.00000
     28     -10.2210      2.00000
     29     -10.1938      2.00000
     30     -10.1938      2.00000
     31     -10.1396      2.00000
     32     -10.1396      2.00000
     33      -5.5300      2.00000
     34      -5.5300      2.00000
     35      -5.2632      2.00000
     36      -5.2632      2.00000
     37      -5.0906      2.00000
     38      -5.0906      2.00000
     39      -5.0058      2.00000
     40      -5.0058      2.00000
     41      -4.8835      2.00000
     42      -4.8835      2.00000
     43      -4.8347      2.00000
     44      -4.8347      2.00000
     45       2.3794      2.00000
     46       2.3794      2.00000
     47       2.5003      2.00000
     48       2.5003      2.00000
     49       2.6849      2.00000
     50       2.6849      2.00000
     51       3.0064      2.00000
     52       3.0064      2.00000
     53       3.1669      2.00000
     54       3.1669      2.00000
     55       3.3422      2.00000
     56       3.3422      2.00000
     57       3.5356      2.00000
     58       3.5356      2.00000
     59       3.6661      2.00000
     60       3.6661      2.00000
     61       3.8449      2.00000
     62       3.8449      2.00000
     63       3.9158      2.00000
     64       3.9158      2.00000
     65       4.1719      2.00000
     66       4.1719      2.00000
     67       4.4502      2.00000
     68       4.4502      2.00000
     69       4.5189      2.00000
     70       4.5189      2.00000
     71       4.6904      2.00000
     72       4.6904      2.00000
     73       4.7669      2.00000
     74       4.7669      2.00000
     75       5.0445      2.00000
     76       5.0445      2.00000
     77       5.3006      2.00000
     78       5.3006      2.00000
     79       5.4920      2.00000
     80       5.4920      2.00000
     81       7.2998      1.83270
     82       7.2998      1.83270
     83       7.4208      0.97799
     84       7.4208      0.97799
     85       7.4674      0.59732
     86       7.4674      0.59731
     87       7.5070      0.32463
     88       7.5070      0.32463
     89       7.5182      0.26002
     90       7.5182      0.26001
     91       7.5360      0.17017
     92       7.5360      0.17017
     93       7.5538      0.09612
     94       7.5538      0.09611
     95       7.5771      0.02268
     96       7.5771      0.02268
     97       7.5998     -0.02554
     98       7.5998     -0.02554
     99       7.6234     -0.05526
    100       7.6234     -0.05526
    101       7.6427     -0.06721
    102       7.6427     -0.06721
    103       7.6510     -0.06968
    104       7.6511     -0.06970

 k-point    24 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4454      2.00000
      2     -27.4454      2.00000
      3     -27.4235      2.00000
      4     -27.4234      2.00000
      5     -27.4009      2.00000
      6     -27.4009      2.00000
      7     -27.3963      2.00000
      8     -27.3963      2.00000
      9     -10.9114      2.00000
     10     -10.9113      2.00000
     11     -10.7662      2.00000
     12     -10.7662      2.00000
     13     -10.7245      2.00000
     14     -10.7245      2.00000
     15     -10.6131      2.00000
     16     -10.6131      2.00000
     17     -10.5389      2.00000
     18     -10.5389      2.00000
     19     -10.4853      2.00000
     20     -10.4853      2.00000
     21     -10.4275      2.00000
     22     -10.4275      2.00000
     23     -10.3158      2.00000
     24     -10.3158      2.00000
     25     -10.2599      2.00000
     26     -10.2599      2.00000
     27     -10.2316      2.00000
     28     -10.2316      2.00000
     29     -10.1818      2.00000
     30     -10.1818      2.00000
     31     -10.1268      2.00000
     32     -10.1268      2.00000
     33      -5.5262      2.00000
     34      -5.5262      2.00000
     35      -5.3134      2.00000
     36      -5.3134      2.00000
     37      -5.1583      2.00000
     38      -5.1583      2.00000
     39      -5.0087      2.00000
     40      -5.0087      2.00000
     41      -4.8241      2.00000
     42      -4.8241      2.00000
     43      -4.7240      2.00000
     44      -4.7240      2.00000
     45       2.2854      2.00000
     46       2.2854      2.00000
     47       2.4802      2.00000
     48       2.4802      2.00000
     49       2.7496      2.00000
     50       2.7496      2.00000
     51       2.8645      2.00000
     52       2.8645      2.00000
     53       3.0305      2.00000
     54       3.0305      2.00000
     55       3.3001      2.00000
     56       3.3001      2.00000
     57       3.4690      2.00000
     58       3.4690      2.00000
     59       3.6783      2.00000
     60       3.6783      2.00000
     61       3.9189      2.00000
     62       3.9189      2.00000
     63       3.9766      2.00000
     64       3.9766      2.00000
     65       4.2460      2.00000
     66       4.2460      2.00000
     67       4.3267      2.00000
     68       4.3267      2.00000
     69       4.5165      2.00000
     70       4.5165      2.00000
     71       4.7104      2.00000
     72       4.7104      2.00000
     73       4.8051      2.00000
     74       4.8051      2.00000
     75       4.9919      2.00000
     76       4.9919      2.00000
     77       5.1309      2.00000
     78       5.1309      2.00000
     79       5.4221      2.00000
     80       5.4221      2.00000
     81       7.3631      1.44719
     82       7.3631      1.44719
     83       7.4351      0.85728
     84       7.4351      0.85728
     85       7.4784      0.51499
     86       7.4784      0.51496
     87       7.4989      0.37513
     88       7.4989      0.37513
     89       7.5265      0.21599
     90       7.5265      0.21598
     91       7.5440      0.13480
     92       7.5440      0.13479
     93       7.5561      0.08766
     94       7.5561      0.08766
     95       7.5734      0.03260
     96       7.5734      0.03260
     97       7.6212     -0.05320
     98       7.6212     -0.05320
     99       7.6327     -0.06219
    100       7.6327     -0.06220
    101       7.6503     -0.06953
    102       7.6503     -0.06953
    103       7.6600     -0.07084
    104       7.6600     -0.07084

 k-point    25 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4409      2.00000
      2     -27.4409      2.00000
      3     -27.4194      2.00000
      4     -27.4194      2.00000
      5     -27.3954      2.00000
      6     -27.3954      2.00000
      7     -27.3943      2.00000
      8     -27.3943      2.00000
      9     -10.9968      2.00000
     10     -10.9968      2.00000
     11     -10.8350      2.00000
     12     -10.8350      2.00000
     13     -10.7729      2.00000
     14     -10.7729      2.00000
     15     -10.6446      2.00000
     16     -10.6446      2.00000
     17     -10.5166      2.00000
     18     -10.5165      2.00000
     19     -10.4471      2.00000
     20     -10.4471      2.00000
     21     -10.3980      2.00000
     22     -10.3980      2.00000
     23     -10.3024      2.00000
     24     -10.3023      2.00000
     25     -10.2814      2.00000
     26     -10.2814      2.00000
     27     -10.2373      2.00000
     28     -10.2373      2.00000
     29     -10.1782      2.00000
     30     -10.1782      2.00000
     31     -10.1196      2.00000
     32     -10.1196      2.00000
     33      -5.6046      2.00000
     34      -5.6046      2.00000
     35      -5.3475      2.00000
     36      -5.3475      2.00000
     37      -5.2491      2.00000
     38      -5.2491      2.00000
     39      -4.9011      2.00000
     40      -4.9011      2.00000
     41      -4.7452      2.00000
     42      -4.7452      2.00000
     43      -4.7055      2.00000
     44      -4.7055      2.00000
     45       2.2968      2.00000
     46       2.2968      2.00000
     47       2.4108      2.00000
     48       2.4108      2.00000
     49       2.6369      2.00000
     50       2.6369      2.00000
     51       2.8153      2.00000
     52       2.8153      2.00000
     53       3.0865      2.00000
     54       3.0865      2.00000
     55       3.2566      2.00000
     56       3.2566      2.00000
     57       3.3989      2.00000
     58       3.3989      2.00000
     59       3.7452      2.00000
     60       3.7452      2.00000
     61       3.9931      2.00000
     62       3.9931      2.00000
     63       4.0098      2.00000
     64       4.0098      2.00000
     65       4.2365      2.00000
     66       4.2365      2.00000
     67       4.3180      2.00000
     68       4.3180      2.00000
     69       4.5267      2.00000
     70       4.5267      2.00000
     71       4.6227      2.00000
     72       4.6227      2.00000
     73       4.8548      2.00000
     74       4.8548      2.00000
     75       4.9230      2.00000
     76       4.9230      2.00000
     77       5.2085      2.00000
     78       5.2086      2.00000
     79       5.3342      2.00000
     80       5.3342      2.00000
     81       7.3743      1.36184
     82       7.3743      1.36182
     83       7.4088      1.07912
     84       7.4089      1.07908
     85       7.5030      0.34902
     86       7.5030      0.34901
     87       7.5045      0.33975
     88       7.5045      0.33973
     89       7.5270      0.21333
     90       7.5270      0.21331
     91       7.5424      0.14172
     92       7.5424      0.14171
     93       7.5571      0.08403
     94       7.5571      0.08402
     95       7.5781      0.02025
     96       7.5781      0.02024
     97       7.6330     -0.06238
     98       7.6330     -0.06238
     99       7.6516     -0.06981
    100       7.6516     -0.06981
    101       7.6558     -0.07048
    102       7.6558     -0.07048
    103       7.6747     -0.06997
    104       7.6747     -0.06996

 k-point    26 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4610      2.00000
      2     -27.4610      2.00000
      3     -27.4573      2.00000
      4     -27.4573      2.00000
      5     -27.4242      2.00000
      6     -27.4242      2.00000
      7     -27.4169      2.00000
      8     -27.4169      2.00000
      9     -10.8629      2.00000
     10     -10.8629      2.00000
     11     -10.7796      2.00000
     12     -10.7796      2.00000
     13     -10.6006      2.00000
     14     -10.6006      2.00000
     15     -10.5529      2.00000
     16     -10.5529      2.00000
     17     -10.4212      2.00000
     18     -10.4212      2.00000
     19     -10.2483      2.00000
     20     -10.2483      2.00000
     21     -10.2346      2.00000
     22     -10.2346      2.00000
     23     -10.1832      2.00000
     24     -10.1832      2.00000
     25     -10.1825      2.00000
     26     -10.1825      2.00000
     27     -10.1666      2.00000
     28     -10.1666      2.00000
     29     -10.1287      2.00000
     30     -10.1287      2.00000
     31     -10.1039      2.00000
     32     -10.1039      2.00000
     33      -5.6481      2.00000
     34      -5.6481      2.00000
     35      -5.5202      2.00000
     36      -5.5202      2.00000
     37      -5.1755      2.00000
     38      -5.1755      2.00000
     39      -5.0606      2.00000
     40      -5.0606      2.00000
     41      -4.7839      2.00000
     42      -4.7838      2.00000
     43      -4.6501      2.00000
     44      -4.6501      2.00000
     45       2.3347      2.00000
     46       2.3347      2.00000
     47       2.5060      2.00000
     48       2.5060      2.00000
     49       2.8148      2.00000
     50       2.8148      2.00000
     51       3.2453      2.00000
     52       3.2453      2.00000
     53       3.3281      2.00000
     54       3.3281      2.00000
     55       3.3503      2.00000
     56       3.3503      2.00000
     57       3.4125      2.00000
     58       3.4125      2.00000
     59       3.5712      2.00000
     60       3.5712      2.00000
     61       3.7669      2.00000
     62       3.7670      2.00000
     63       3.8679      2.00000
     64       3.8679      2.00000
     65       4.2081      2.00000
     66       4.2081      2.00000
     67       4.2511      2.00000
     68       4.2511      2.00000
     69       4.6679      2.00000
     70       4.6679      2.00000
     71       4.7849      2.00000
     72       4.7849      2.00000
     73       5.0383      2.00000
     74       5.0383      2.00000
     75       5.2886      2.00000
     76       5.2886      2.00000
     77       5.4065      2.00000
     78       5.4065      2.00000
     79       5.5409      2.00000
     80       5.5409      2.00000
     81       7.1898      2.06856
     82       7.1898      2.06856
     83       7.3653      1.43119
     84       7.3653      1.43119
     85       7.4777      0.52032
     86       7.4777      0.52031
     87       7.4785      0.51458
     88       7.4785      0.51457
     89       7.5059      0.33116
     90       7.5059      0.33116
     91       7.5295      0.20089
     92       7.5295      0.20088
     93       7.5907     -0.00866
     94       7.5907     -0.00867
     95       7.5921     -0.01144
     96       7.5921     -0.01144
     97       7.6096     -0.04007
     98       7.6096     -0.04007
     99       7.6107     -0.04155
    100       7.6107     -0.04155
    101       7.6337     -0.06283
    102       7.6337     -0.06283
    103       7.6794     -0.06911
    104       7.6794     -0.06911

 k-point    27 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4568      2.00000
      2     -27.4568      2.00000
      3     -27.4533      2.00000
      4     -27.4533      2.00000
      5     -27.4203      2.00000
      6     -27.4203      2.00000
      7     -27.4135      2.00000
      8     -27.4135      2.00000
      9     -10.8244      2.00000
     10     -10.8244      2.00000
     11     -10.7507      2.00000
     12     -10.7507      2.00000
     13     -10.5925      2.00000
     14     -10.5925      2.00000
     15     -10.5656      2.00000
     16     -10.5656      2.00000
     17     -10.4109      2.00000
     18     -10.4109      2.00000
     19     -10.2899      2.00000
     20     -10.2899      2.00000
     21     -10.2596      2.00000
     22     -10.2596      2.00000
     23     -10.2462      2.00000
     24     -10.2462      2.00000
     25     -10.2160      2.00000
     26     -10.2160      2.00000
     27     -10.1903      2.00000
     28     -10.1903      2.00000
     29     -10.1800      2.00000
     30     -10.1800      2.00000
     31     -10.1697      2.00000
     32     -10.1697      2.00000
     33      -5.5690      2.00000
     34      -5.5690      2.00000
     35      -5.4292      2.00000
     36      -5.4292      2.00000
     37      -5.1165      2.00000
     38      -5.1165      2.00000
     39      -5.0379      2.00000
     40      -5.0379      2.00000
     41      -4.8603      2.00000
     42      -4.8603      2.00000
     43      -4.7294      2.00000
     44      -4.7294      2.00000
     45       2.3196      2.00000
     46       2.3196      2.00000
     47       2.5022      2.00000
     48       2.5022      2.00000
     49       2.7936      2.00000
     50       2.7936      2.00000
     51       3.0575      2.00000
     52       3.0575      2.00000
     53       3.2911      2.00000
     54       3.2911      2.00000
     55       3.4079      2.00000
     56       3.4079      2.00000
     57       3.4274      2.00000
     58       3.4274      2.00000
     59       3.5735      2.00000
     60       3.5735      2.00000
     61       3.8613      2.00000
     62       3.8613      2.00000
     63       3.8707      2.00000
     64       3.8707      2.00000
     65       4.0106      2.00000
     66       4.0106      2.00000
     67       4.5007      2.00000
     68       4.5007      2.00000
     69       4.7985      2.00000
     70       4.7985      2.00000
     71       4.8621      2.00000
     72       4.8621      2.00000
     73       4.8697      2.00000
     74       4.8697      2.00000
     75       5.0399      2.00000
     76       5.0399      2.00000
     77       5.3402      2.00000
     78       5.3402      2.00000
     79       5.6082      2.00000
     80       5.6082      2.00000
     81       7.2442      2.01175
     82       7.2442      2.01175
     83       7.4056      1.10670
     84       7.4056      1.10670
     85       7.4731      0.55447
     86       7.4731      0.55447
     87       7.4814      0.49386
     88       7.4814      0.49385
     89       7.5061      0.32984
     90       7.5061      0.32984
     91       7.5333      0.18271
     92       7.5333      0.18271
     93       7.5744      0.03007
     94       7.5744      0.03007
     95       7.5936     -0.01432
     96       7.5936     -0.01432
     97       7.6109     -0.04187
     98       7.6109     -0.04187
     99       7.6122     -0.04343
    100       7.6122     -0.04343
    101       7.6335     -0.06272
    102       7.6335     -0.06272
    103       7.6567     -0.07058
    104       7.6567     -0.07058

 k-point    28 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4460      2.00000
      2     -27.4460      2.00000
      3     -27.4434      2.00000
      4     -27.4433      2.00000
      5     -27.4104      2.00000
      6     -27.4104      2.00000
      7     -27.4053      2.00000
      8     -27.4053      2.00000
      9     -10.7333      2.00000
     10     -10.7333      2.00000
     11     -10.7205      2.00000
     12     -10.7205      2.00000
     13     -10.6549      2.00000
     14     -10.6549      2.00000
     15     -10.6369      2.00000
     16     -10.6369      2.00000
     17     -10.4258      2.00000
     18     -10.4258      2.00000
     19     -10.4158      2.00000
     20     -10.4158      2.00000
     21     -10.3684      2.00000
     22     -10.3684      2.00000
     23     -10.3638      2.00000
     24     -10.3638      2.00000
     25     -10.2767      2.00000
     26     -10.2767      2.00000
     27     -10.2359      2.00000
     28     -10.2359      2.00000
     29     -10.1916      2.00000
     30     -10.1916      2.00000
     31     -10.1599      2.00000
     32     -10.1599      2.00000
     33      -5.4498      2.00000
     34      -5.4498      2.00000
     35      -5.2920      2.00000
     36      -5.2920      2.00000
     37      -5.0716      2.00000
     38      -5.0716      2.00000
     39      -4.9971      2.00000
     40      -4.9971      2.00000
     41      -4.9117      2.00000
     42      -4.9117      2.00000
     43      -4.8691      2.00000
     44      -4.8691      2.00000
     45       2.2951      2.00000
     46       2.2951      2.00000
     47       2.4409      2.00000
     48       2.4409      2.00000
     49       2.6643      2.00000
     50       2.6643      2.00000
     51       3.0023      2.00000
     52       3.0023      2.00000
     53       3.1621      2.00000
     54       3.1621      2.00000
     55       3.3741      2.00000
     56       3.3741      2.00000
     57       3.4811      2.00000
     58       3.4811      2.00000
     59       3.6382      2.00000
     60       3.6382      2.00000
     61       3.8240      2.00000
     62       3.8240      2.00000
     63       3.8839      2.00000
     64       3.8839      2.00000
     65       4.1790      2.00000
     66       4.1791      2.00000
     67       4.5114      2.00000
     68       4.5114      2.00000
     69       4.5936      2.00000
     70       4.5936      2.00000
     71       4.8372      2.00000
     72       4.8372      2.00000
     73       4.9010      2.00000
     74       4.9010      2.00000
     75       4.9706      2.00000
     76       4.9706      2.00000
     77       5.1712      2.00000
     78       5.1712      2.00000
     79       5.6300      2.00000
     80       5.6300      2.00000
     81       7.3075      1.79621
     82       7.3075      1.79620
     83       7.4539      0.70334
     84       7.4539      0.70334
     85       7.4585      0.66624
     86       7.4585      0.66623
     87       7.4852      0.46693
     88       7.4852      0.46693
     89       7.5369      0.16579
     90       7.5369      0.16579
     91       7.5378      0.16158
     92       7.5378      0.16158
     93       7.5608      0.07146
     94       7.5608      0.07146
     95       7.5958     -0.01850
     96       7.5958     -0.01850
     97       7.6018     -0.02872
     98       7.6018     -0.02872
     99       7.6062     -0.03540
    100       7.6062     -0.03540
    101       7.6390     -0.06565
    102       7.6390     -0.06565
    103       7.6408     -0.06647
    104       7.6408     -0.06647

 k-point    29 :       0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4351      2.00000
      2     -27.4351      2.00000
      3     -27.4336      2.00000
      4     -27.4336      2.00000
      5     -27.4003      2.00000
      6     -27.4003      2.00000
      7     -27.3974      2.00000
      8     -27.3974      2.00000
      9     -10.8575      2.00000
     10     -10.8575      2.00000
     11     -10.8357      2.00000
     12     -10.8357      2.00000
     13     -10.6926      2.00000
     14     -10.6926      2.00000
     15     -10.6774      2.00000
     16     -10.6774      2.00000
     17     -10.5012      2.00000
     18     -10.5012      2.00000
     19     -10.4654      2.00000
     20     -10.4654      2.00000
     21     -10.3588      2.00000
     22     -10.3588      2.00000
     23     -10.3480      2.00000
     24     -10.3480      2.00000
     25     -10.2684      2.00000
     26     -10.2684      2.00000
     27     -10.2531      2.00000
     28     -10.2531      2.00000
     29     -10.1730      2.00000
     30     -10.1730      2.00000
     31     -10.1565      2.00000
     32     -10.1565      2.00000
     33      -5.4388      2.00000
     34      -5.4388      2.00000
     35      -5.3812      2.00000
     36      -5.3812      2.00000
     37      -5.1159      2.00000
     38      -5.1158      2.00000
     39      -5.0934      2.00000
     40      -5.0934      2.00000
     41      -4.7692      2.00000
     42      -4.7692      2.00000
     43      -4.7399      2.00000
     44      -4.7399      2.00000
     45       2.3469      2.00000
     46       2.3469      2.00000
     47       2.3511      2.00000
     48       2.3511      2.00000
     49       2.5803      2.00000
     50       2.5803      2.00000
     51       2.9482      2.00000
     52       2.9482      2.00000
     53       3.1348      2.00000
     54       3.1348      2.00000
     55       3.2555      2.00000
     56       3.2555      2.00000
     57       3.3514      2.00000
     58       3.3514      2.00000
     59       3.6307      2.00000
     60       3.6307      2.00000
     61       3.9014      2.00000
     62       3.9014      2.00000
     63       3.9159      2.00000
     64       3.9159      2.00000
     65       4.3052      2.00000
     66       4.3052      2.00000
     67       4.4270      2.00000
     68       4.4270      2.00000
     69       4.4491      2.00000
     70       4.4491      2.00000
     71       4.6578      2.00000
     72       4.6578      2.00000
     73       4.9400      2.00000
     74       4.9400      2.00000
     75       4.9521      2.00000
     76       4.9521      2.00000
     77       5.2353      2.00000
     78       5.2353      2.00000
     79       5.5978      2.00000
     80       5.5978      2.00000
     81       7.3301      1.67158
     82       7.3301      1.67157
     83       7.4352      0.85674
     84       7.4352      0.85674
     85       7.4926      0.41611
     86       7.4926      0.41611
     87       7.4960      0.39374
     88       7.4960      0.39374
     89       7.5397      0.15318
     90       7.5397      0.15318
     91       7.5458      0.12752
     92       7.5458      0.12752
     93       7.5694      0.04403
     94       7.5695      0.04402
     95       7.5753      0.02756
     96       7.5753      0.02756
     97       7.6183     -0.05040
     98       7.6184     -0.05040
     99       7.6217     -0.05370
    100       7.6218     -0.05378
    101       7.6521     -0.06990
    102       7.6523     -0.06993
    103       7.6615     -0.07089
    104       7.6658     -0.07086

 k-point    30 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4301      2.00000
      2     -27.4301      2.00000
      3     -27.4301      2.00000
      4     -27.4301      2.00000
      5     -27.3950      2.00000
      6     -27.3950      2.00000
      7     -27.3950      2.00000
      8     -27.3950      2.00000
      9     -10.9214      2.00000
     10     -10.9214      2.00000
     11     -10.9213      2.00000
     12     -10.9213      2.00000
     13     -10.7296      2.00000
     14     -10.7296      2.00000
     15     -10.7296      2.00000
     16     -10.7296      2.00000
     17     -10.4544      2.00000
     18     -10.4544      2.00000
     19     -10.4544      2.00000
     20     -10.4544      2.00000
     21     -10.3361      2.00000
     22     -10.3361      2.00000
     23     -10.3360      2.00000
     24     -10.3360      2.00000
     25     -10.2638      2.00000
     26     -10.2638      2.00000
     27     -10.2638      2.00000
     28     -10.2638      2.00000
     29     -10.1613      2.00000
     30     -10.1613      2.00000
     31     -10.1613      2.00000
     32     -10.1613      2.00000
     33      -5.4636      2.00000
     34      -5.4636      2.00000
     35      -5.4636      2.00000
     36      -5.4635      2.00000
     37      -5.1293      2.00000
     38      -5.1293      2.00000
     39      -5.1293      2.00000
     40      -5.1293      2.00000
     41      -4.6778      2.00000
     42      -4.6778      2.00000
     43      -4.6778      2.00000
     44      -4.6778      2.00000
     45       2.3273      2.00000
     46       2.3273      2.00000
     47       2.3273      2.00000
     48       2.3273      2.00000
     49       2.8478      2.00000
     50       2.8478      2.00000
     51       2.8478      2.00000
     52       2.8478      2.00000
     53       2.9755      2.00000
     54       2.9755      2.00000
     55       2.9755      2.00000
     56       2.9755      2.00000
     57       3.5495      2.00000
     58       3.5495      2.00000
     59       3.5495      2.00000
     60       3.5495      2.00000
     61       3.9676      2.00000
     62       3.9676      2.00000
     63       3.9676      2.00000
     64       3.9676      2.00000
     65       4.2110      2.00000
     66       4.2110      2.00000
     67       4.2110      2.00000
     68       4.2110      2.00000
     69       4.6252      2.00000
     70       4.6252      2.00000
     71       4.6252      2.00000
     72       4.6252      2.00000
     73       4.9008      2.00000
     74       4.9008      2.00000
     75       4.9008      2.00000
     76       4.9008      2.00000
     77       5.4599      2.00000
     78       5.4599      2.00000
     79       5.4599      2.00000
     80       5.4599      2.00000
     81       7.3814      1.30551
     82       7.3814      1.30550
     83       7.3814      1.30547
     84       7.3814      1.30546
     85       7.5043      0.34068
     86       7.5043      0.34066
     87       7.5043      0.34066
     88       7.5043      0.34064
     89       7.5404      0.15019
     90       7.5404      0.15018
     91       7.5404      0.15018
     92       7.5404      0.15017
     93       7.5718      0.03730
     94       7.5718      0.03729
     95       7.5718      0.03729
     96       7.5718      0.03729
     97       7.6391     -0.06567
     98       7.6391     -0.06567
     99       7.6391     -0.06567
    100       7.6391     -0.06568
    101       7.6729     -0.07023
    102       7.6730     -0.07022
    103       7.6730     -0.07022
    104       7.6730     -0.07022


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


 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
 23.271 -17.216   0.022   0.002   0.000  -0.013  -0.002  -0.000
-17.216   8.631  -0.011  -0.001   0.000   0.008   0.001   0.000
  0.022  -0.011  12.068   0.000   0.000  -5.957  -0.001  -0.000
  0.002  -0.001   0.000  12.072   0.000  -0.001  -5.964  -0.000
  0.000   0.000   0.000   0.000  12.079  -0.000  -0.000  -5.965
 -0.013   0.008  -5.957  -0.001  -0.000  14.238   0.001  -0.000
 -0.002   0.001  -0.001  -5.964  -0.000   0.001  14.248  -0.000
 -0.000   0.000  -0.000  -0.000  -5.965  -0.000  -0.000  14.246
  0.000  -0.000   0.000  -0.000   0.007  -0.000  -0.000  -0.004
 -0.000   0.000  -0.000   0.008  -0.000  -0.000  -0.004  -0.000
  0.001   0.000  -0.003   0.003   0.000   0.002  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.004  -0.001  -0.006  -0.000   0.000   0.003   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.015  -0.000   0.000   0.008
 -0.000  -0.000  -0.000  -0.015   0.000   0.000   0.008   0.000
 -0.002  -0.001   0.007  -0.005   0.000  -0.003   0.003  -0.000
 -0.000   0.000   0.000  -0.000   0.001   0.000   0.000   0.000
 -0.007   0.002   0.012   0.000  -0.000  -0.006  -0.000  -0.000
 -0.002   0.001  -0.002   0.003  -0.000   0.001  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.006   0.000   0.000  -0.002
 -0.000   0.000   0.002   0.000   0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004   0.000   0.001  -0.004  -0.000
 -0.000  -0.000   0.000   0.000   0.002  -0.000   0.000  -0.001
  0.002  -0.001   0.001  -0.002  -0.000  -0.000   0.002   0.000
  0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.001
 -0.002   0.001  -0.001   0.003  -0.000   0.001  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.006   0.000   0.000  -0.002
 -0.000   0.000   0.002   0.000   0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004   0.000   0.001  -0.004  -0.000
  0.000  -0.000   0.000   0.000   0.002  -0.000   0.000  -0.001
  0.002  -0.001   0.001  -0.002  -0.000  -0.000   0.002   0.000
 -0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.962  -0.108   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.002  -0.001   0.000   0.001   0.000   0.000   0.001
 -0.108   0.631  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000   0.033   0.001   0.000   0.026   0.000   0.006   0.001
  0.001  -0.001   2.027   0.002   0.000  -0.019  -0.002   0.000   0.000  -0.011   0.008   0.000  -0.020   0.000  -0.001   0.001
  0.000  -0.001   0.002   2.029  -0.000  -0.002  -0.020   0.000   0.000   0.006  -0.008  -0.000   0.014  -0.000  -0.001  -0.001
  0.000   0.000   0.000  -0.000   2.026   0.000   0.000  -0.018  -0.032   0.000   0.000   0.023  -0.000  -0.005   0.000  -0.000
 -0.000   0.001  -0.019  -0.002   0.000   0.008   0.001   0.000   0.000   0.005  -0.004   0.000   0.007   0.000   0.001  -0.001
  0.000   0.001  -0.002  -0.020   0.000   0.001   0.008  -0.000  -0.000  -0.004   0.002   0.000  -0.005  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.018   0.000  -0.000   0.008   0.011   0.000   0.000  -0.008   0.000   0.002  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.032   0.000  -0.000   0.011   0.423   0.000  -0.000   0.173   0.000   0.065   0.000  -0.000
 -0.002   0.033  -0.011   0.006  -0.000   0.005  -0.004   0.000   0.000   0.388  -0.084   0.000   0.081   0.000   0.059  -0.015
 -0.001   0.001   0.008  -0.008  -0.000  -0.004   0.002   0.000  -0.000  -0.084   0.434  -0.000  -0.001  -0.000  -0.015   0.065
  0.000   0.000   0.000  -0.000   0.023   0.000   0.000  -0.008   0.173   0.000   0.000   0.425  -0.000   0.031   0.000   0.000
  0.001   0.026  -0.020   0.014   0.000   0.007  -0.005   0.000   0.000   0.081  -0.001  -0.000   0.377   0.000   0.016   0.001
  0.000   0.000   0.000  -0.000  -0.005   0.000  -0.000   0.002   0.065   0.000  -0.000   0.031   0.000   0.011   0.000  -0.000
  0.000   0.006  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.059  -0.015   0.000   0.016   0.000   0.010  -0.003
  0.001   0.001   0.001  -0.001  -0.000  -0.001   0.000   0.000  -0.000  -0.015   0.065   0.000   0.001  -0.000  -0.003   0.010
 -0.000   0.000   0.000   0.000   0.003  -0.000  -0.000  -0.002   0.031   0.000  -0.000   0.067   0.000   0.006   0.000  -0.000
  0.001   0.004  -0.002   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.016   0.001  -0.000   0.056  -0.000   0.003   0.000
  0.021  -0.213   0.001   0.091   0.000  -0.015  -0.052  -0.000   0.000  -0.010   0.345   0.000   0.236  -0.000  -0.000   0.055
  0.000   0.000   0.000   0.000   0.160   0.000   0.000  -0.087  -0.121   0.000  -0.000   0.087   0.000  -0.017   0.000   0.000
  0.003   0.102   0.005  -0.055   0.000  -0.000   0.033  -0.000   0.000   0.172   0.233   0.000   0.272   0.000   0.027   0.035
  0.009  -0.086  -0.081   0.008  -0.000   0.042   0.001   0.000   0.000   0.167  -0.392   0.000  -0.154  -0.000   0.023  -0.062
 -0.000   0.000  -0.000   0.000   0.040   0.000   0.000  -0.013   0.235   0.000   0.000   0.245   0.000   0.040   0.000   0.000
 -0.013   0.177   0.068   0.000  -0.000  -0.044  -0.011   0.000   0.000   0.122  -0.016  -0.000   0.157  -0.000   0.019  -0.001
 -0.000   0.000  -0.000   0.000  -0.043   0.000   0.000   0.012   0.224  -0.000   0.000   0.215   0.000   0.035   0.000  -0.000
 -0.023   0.237  -0.009  -0.111   0.000   0.018   0.059  -0.000   0.000   0.045  -0.377   0.000  -0.308  -0.000   0.003  -0.061
  0.000  -0.000  -0.000   0.000  -0.195   0.000   0.000   0.099   0.178  -0.000   0.000  -0.122   0.000   0.023   0.000   0.000
 -0.002  -0.112  -0.003   0.069  -0.000  -0.001  -0.038   0.000  -0.000  -0.213  -0.284  -0.000  -0.292   0.000  -0.032  -0.042
 -0.009   0.078   0.099  -0.012   0.000  -0.048   0.001  -0.000   0.000  -0.204   0.433   0.000   0.176   0.000  -0.028   0.069
  0.000   0.000   0.000   0.000  -0.043  -0.000  -0.000   0.014  -0.263  -0.000   0.000  -0.289   0.000  -0.045  -0.000   0.000
  0.014  -0.201  -0.088  -0.007   0.000   0.051   0.013  -0.000   0.000  -0.149   0.012  -0.000  -0.171   0.000  -0.023   0.001
  0.000   0.000  -0.000   0.000   0.046   0.000  -0.000  -0.013  -0.268   0.000   0.000  -0.243   0.000  -0.041  -0.000   0.000


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


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0668: real time      0.0668
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.6575: real time      0.6576
    STRESS:  cpu time      1.0802: real time      1.0803
    FORCOR:  cpu time      0.0071: real time      0.0071
    FORHAR:  cpu time      0.0020: real time      0.0020
    MIXING:  cpu time      0.0004: real time      0.0004
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   626.16407   626.16407   626.16407
  Ewald   -3475.55392 -3711.10500 -3625.77710     0.00000    -0.00002     0.00000
  Hartree   546.54875   445.31746   485.14038    -0.00000     0.00000    -0.00000
  E(xc)    -690.19733  -690.97547  -690.85403     0.00000     0.00000    -0.00000
  Local    -662.28264  -326.80378  -451.21624    -0.00000     0.00001     0.00000
  n-local  1396.28470  1397.91979  1397.64291    -0.48657    -0.00053    -0.00001
  augment  -370.96701  -368.95890  -368.26352    -0.00000    -0.00000    -0.00000
  Kinetic  2630.15789  2628.76571  2627.19013     1.14759     0.00154     0.00033
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.15449     0.32386     0.02660     0.00000     0.00000     0.00000
  in kB       0.54109     1.13429     0.09316     0.00000     0.00000     0.00000
  external pressure =        0.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      457.46
      direct lattice vectors                 reciprocal lattice vectors
     4.009351433  0.000000000  0.000000000     0.249416899 -0.000000000  0.000000000
     0.000000000  7.429690415  0.000000000    -0.000000000  0.134595110  0.000000000
     0.000000000  0.000000000 15.356951109     0.000000000  0.000000000  0.065117092

  length of vectors
     4.009351433  7.429690415 15.356951109     0.249416899  0.134595110  0.065117092


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.218E-13 -.313E+02 -.605E+01   -.208E-13 0.302E+02 0.599E+01   0.614E-17 0.110E+01 0.247E-01   -.221E-14 -.845E-02 0.333E-02
   0.576E-13 0.313E+02 0.605E+01   0.159E-13 -.302E+02 -.599E+01   -.581E-17 -.110E+01 -.247E-01   -.134E-13 0.845E-02 -.333E-02
   0.422E-14 -.313E+02 0.605E+01   -.107E-13 0.302E+02 -.599E+01   0.204E-17 0.110E+01 -.247E-01   0.430E-14 -.845E-02 -.333E-02
   0.348E-13 0.313E+02 -.605E+01   -.724E-14 -.302E+02 0.599E+01   0.343E-17 -.110E+01 0.247E-01   -.275E-13 0.845E-02 0.333E-02
   -.180E-14 -.131E+01 -.390E+01   -.176E-13 0.865E+00 0.363E+01   0.167E-17 0.422E+00 0.279E+00   0.978E-14 0.458E-03 -.429E-02
   0.584E-13 0.131E+01 0.390E+01   -.384E-13 -.865E+00 -.363E+01   -.144E-17 -.422E+00 -.279E+00   -.366E-13 -.458E-03 0.429E-02
   0.138E-13 -.131E+01 0.390E+01   -.278E-13 0.865E+00 -.363E+01   0.136E-18 0.422E+00 -.279E+00   0.453E-14 0.458E-03 0.429E-02
   0.780E-13 0.131E+01 -.390E+01   -.235E-13 -.865E+00 0.363E+01   -.413E-18 -.422E+00 0.279E+00   -.803E-14 -.458E-03 -.429E-02
   0.368E-14 0.450E+01 -.130E+02   0.214E-13 -.403E+01 0.133E+02   -.232E-17 -.455E+00 -.306E+00   -.763E-14 -.307E-02 0.941E-02
   -.310E-13 -.450E+01 0.130E+02   0.275E-13 0.403E+01 -.133E+02   -.176E-17 0.455E+00 0.306E+00   0.112E-13 0.307E-02 -.941E-02
   -.142E-13 0.450E+01 0.130E+02   0.256E-13 -.403E+01 -.133E+02   0.503E-17 -.455E+00 0.306E+00   0.238E-13 -.307E-02 -.941E-02
   -.432E-13 -.450E+01 -.130E+02   -.741E-14 0.403E+01 0.133E+02   -.948E-18 0.455E+00 -.306E+00   -.267E-13 0.307E-02 0.941E-02
   -.602E-14 0.163E+02 -.165E+00   -.198E-13 -.168E+02 0.670E+00   0.442E-18 0.470E+00 -.485E+00   0.870E-14 0.570E-04 -.157E-01
   -.215E-13 -.163E+02 0.164E+00   0.240E-14 0.168E+02 -.670E+00   -.225E-17 -.470E+00 0.485E+00   -.801E-14 -.570E-04 0.157E-01
   -.575E-14 0.163E+02 0.164E+00   0.534E-14 -.168E+02 -.670E+00   0.885E-18 0.470E+00 0.485E+00   0.144E-13 0.570E-04 0.157E-01
   -.157E-13 -.163E+02 -.165E+00   0.569E-14 0.168E+02 0.669E+00   0.111E-17 -.470E+00 -.485E+00   -.114E-13 -.570E-04 -.157E-01
   -.620E-14 -.220E+02 -.689E+01   0.175E-13 0.211E+02 0.620E+01   0.535E-17 0.942E+00 0.671E+00   0.110E-15 0.675E-02 0.185E-01
   -.314E-14 0.220E+02 0.689E+01   -.180E-13 -.211E+02 -.620E+01   -.656E-17 -.942E+00 -.671E+00   -.231E-14 -.675E-02 -.185E-01
   -.262E-13 -.220E+02 0.689E+01   0.497E-14 0.211E+02 -.620E+01   -.383E-17 0.942E+00 -.671E+00   -.168E-13 0.675E-02 -.185E-01
   -.196E-13 0.220E+02 -.689E+01   0.102E-13 -.211E+02 0.620E+01   0.217E-17 -.942E+00 0.671E+00   0.621E-14 -.675E-02 0.185E-01
 -----------------------------------------------------------------------------------------------
   0.781E-13 0.264E-02 -.186E-02   -.548E-13 0.782E-13 -.888E-14   0.308E-17 -.222E-15 -.111E-15   -.776E-13 0.284E-08 0.142E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.00234      1.91500      0.65663        -0.000000     -0.014015     -0.027077
      3.00701      5.51469     14.70032         0.000000      0.014015      0.027077
      1.00234      5.62985      7.02185        -0.000000     -0.014015      0.027077
      3.00701      1.79984      8.33510         0.000000      0.014015     -0.027077
      1.00234      0.99889     12.16159        -0.000000     -0.018836      0.010143
      3.00701      6.43080      3.19537         0.000000      0.018836     -0.010143
      1.00234      4.71374     10.87384        -0.000000     -0.018836     -0.010143
      3.00701      2.71595      4.48311         0.000000      0.018836      0.010143
      1.00234      1.09883      3.38936         0.000000      0.016798     -0.001740
      3.00701      6.33086     11.96759        -0.000000     -0.016798      0.001740
      1.00234      4.81367      4.28911         0.000000      0.016798      0.001740
      3.00701      2.61602     11.06784        -0.000000     -0.016798     -0.001740
      1.00234      2.74657      6.61193         0.000000      0.014852      0.004550
      3.00701      4.68312      8.74502        -0.000000     -0.014852     -0.004550
      1.00234      6.46141      1.06654         0.000000      0.014852     -0.004550
      3.00701      0.96828     14.29041        -0.000000     -0.014852      0.004550
      3.00701      3.63769      1.64562        -0.000000     -0.007298     -0.004558
      1.00234      3.79200     13.71133         0.000000      0.007298      0.004558
      3.00701      7.35253      6.03285        -0.000000     -0.007298      0.004558
      1.00234      0.07716      9.32410         0.000000      0.007298     -0.004558
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.002645     -0.001859


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -136.82039829 eV

  energy  without entropy=     -136.67591936  energy(sigma->0) =     -136.77223865
 
 d Force = 0.5154201E-03[ 0.466E-03, 0.565E-03]  d Energy = 0.7504397E-03-0.235E-03
 d Force =-0.2992212E+00[-0.302E+00,-0.296E+00]  d Ewald  = 0.4134678E+01-0.443E+01


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


    POTLOK:  cpu time      0.0112: real time      0.0112


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


 stress matrix after NEB project (eV)
      0.15449      0.00000      0.00000
      0.00000      0.32386      0.00000
      0.00000      0.00000      0.02660
  FORCES: max atom, RMS     0.030489    0.019939
  FORCE total and by dimension    0.089168    0.027077
  Stress total and by dimension    0.359811    0.323865
 Conjugate gradient step on ions:
 trial-energy change:   -0.000750  1 .order   -0.000722   -0.001022   -0.000423
  (g-gl).g = 0.110E-02      g.g   = 0.916E-03  gl.gl    = 0.111E-02
 g(Force)  = 0.473E-03   g(Stress)= 0.443E-03 ortho     =-0.921E-04
 gamma     =   0.98661
 trial     =   1.23746
 opt step  =   2.11129  (harmonic =   2.11129) maximal distance =0.00552611
 next E    =  -136.820519   (d E  =  -0.00087)


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


    WAVPRE:  cpu time      0.0024: real time      0.0119
    FEWALD:  cpu time      0.0003: real time      0.0003
    GENKIN:  cpu time      0.0089: real time      0.0089
    ORTHCH:  cpu time      0.2112: real time      0.2112
     LOOP+:  cpu time     27.8625: real time     27.9447


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


    POTLOK:  cpu time      0.0071: real time      0.0076
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      2.5257: real time      2.5262
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0660: real time      0.0660
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.6053: real time      2.6061

 eigenvalue-minimisations  :  8064
 total energy-change (2. order) :-0.5549970E-03  (-0.2439383E-01)
 number of electron     168.0000019 magnetization 
 augmentation part      -19.4925763 magnetization 

 Broyden mixing:
  rms(total) = 0.35642E-01    rms(broyden)= 0.35634E-01
  rms(prec ) = 0.39226E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.71515921
  Ewald energy   TEWEN  =    -10815.32839375
  -Hartree energ DENC   =     -1477.60536062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.38251777
  PAW double counting   =     13358.34598869   -13134.26663059
  entropy T*S    EENTRO =        -0.13004471
  eigenvalues    EBANDS =      -718.24235685
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82095768 eV

  energy without entropy =     -136.69091297  energy(sigma->0) =     -136.77760944


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




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0157: real time      0.0161
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.2674: real time      3.2924
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0666: real time      0.0666
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3560: real time      3.3813

 eigenvalue-minimisations  : 10360
 total energy-change (2. order) :-0.1213296E-01  (-0.8032011E-02)
 number of electron     168.0000017 magnetization 
 augmentation part      -19.3690760 magnetization 

 Broyden mixing:
  rms(total) = 0.24669E+00    rms(broyden)= 0.24666E+00
  rms(prec ) = 0.32644E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0584
  0.0584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.71515921
  Ewald energy   TEWEN  =    -10815.32839375
  -Hartree energ DENC   =     -1476.02124493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.34438044
  PAW double counting   =     13372.04584778   -13147.82069888
  entropy T*S    EENTRO =        -0.16436438
  eigenvalues    EBANDS =      -719.91193931
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.83309064 eV

  energy without entropy =     -136.66872626  energy(sigma->0) =     -136.77830251


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




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0074: real time      0.0170
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.5512: real time      3.5534
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0666: real time      0.0666
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6317: real time      3.6436

 eigenvalue-minimisations  : 12152
 total energy-change (2. order) : 0.8181334E-02  (-0.1212382E-01)
 number of electron     168.0000019 magnetization 
 augmentation part      -19.4226741 magnetization 

 Broyden mixing:
  rms(total) = 0.13227E+00    rms(broyden)= 0.13219E+00
  rms(prec ) = 0.17502E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3738
  0.7165  0.0312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.71515921
  Ewald energy   TEWEN  =    -10815.32839375
  -Hartree energ DENC   =     -1476.08246523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.34505546
  PAW double counting   =     13372.19706682   -13147.98263585
  entropy T*S    EENTRO =        -0.13479377
  eigenvalues    EBANDS =      -719.86206537
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82490931 eV

  energy without entropy =     -136.69011554  energy(sigma->0) =     -136.77997805


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0167
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.0612: real time      3.0719
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0664: real time      0.0664
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1412: real time      3.1614

 eigenvalue-minimisations  :  9960
 total energy-change (2. order) : 0.3738508E-02  (-0.2961500E-02)
 number of electron     168.0000019 magnetization 
 augmentation part      -19.4802075 magnetization 

 Broyden mixing:
  rms(total) = 0.15561E-01    rms(broyden)= 0.15518E-01
  rms(prec ) = 0.17580E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4338
  0.9289  0.0312  0.3412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.71515921
  Ewald energy   TEWEN  =    -10815.32839375
  -Hartree energ DENC   =     -1476.56630835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.34278762
  PAW double counting   =     13374.63949020   -13150.53771265
  entropy T*S    EENTRO =        -0.13793356
  eigenvalues    EBANDS =      -719.25642269
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82117080 eV

  energy without entropy =     -136.68323724  energy(sigma->0) =     -136.77519295


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0156: real time      0.0160
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time      3.0073: real time      3.0155
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0704: real time      0.0725
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1000: real time      3.1106

 eigenvalue-minimisations  : 10048
 total energy-change (2. order) : 0.5478654E-03  (-0.2513470E-03)
 number of electron     168.0000019 magnetization 
 augmentation part      -19.4615681 magnetization 

 Broyden mixing:
  rms(total) = 0.94090E-02    rms(broyden)= 0.94030E-02
  rms(prec ) = 0.11022E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4919
  0.0312  0.6975  0.6975  0.5416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.71515921
  Ewald energy   TEWEN  =    -10815.32839375
  -Hartree energ DENC   =     -1476.24027968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.33656826
  PAW double counting   =     13374.56328845   -13150.43957001
  entropy T*S    EENTRO =        -0.14091897
  eigenvalues    EBANDS =      -719.59463961
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82062293 eV

  energy without entropy =     -136.67970396  energy(sigma->0) =     -136.77364994


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0159
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.7030: real time      2.7054
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0656: real time      0.0657
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.7823: real time      2.7933

 eigenvalue-minimisations  :  8600
 total energy-change (2. order) : 0.5812725E-04  (-0.3290594E-04)
 number of electron     168.0000018 magnetization 
 augmentation part      -19.4558862 magnetization 

 Broyden mixing:
  rms(total) = 0.58294E-02    rms(broyden)= 0.58270E-02
  rms(prec ) = 0.65162E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6807
  1.1900  1.1900  0.0312  0.5760  0.4166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.71515921
  Ewald energy   TEWEN  =    -10815.32839375
  -Hartree energ DENC   =     -1476.16834459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.33564381
  PAW double counting   =     13372.39549833   -13148.27325258
  entropy T*S    EENTRO =        -0.14190747
  eigenvalues    EBANDS =      -719.66313092
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82056481 eV

  energy without entropy =     -136.67865733  energy(sigma->0) =     -136.77326232


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0164
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      2.1452: real time      2.1454
       DOS:  cpu time      0.0023: real time      0.0022
    CHARGE:  cpu time      0.0659: real time      0.0659
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.2248: real time      2.2341

 eigenvalue-minimisations  :  6176
 total energy-change (2. order) : 0.2405238E-04  (-0.5548839E-05)
 number of electron     168.0000019 magnetization 
 augmentation part      -19.4525310 magnetization 

 Broyden mixing:
  rms(total) = 0.24267E-02    rms(broyden)= 0.24244E-02
  rms(prec ) = 0.25707E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8376
  1.6375  1.6375  0.0312  0.6419  0.6419  0.4359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.71515921
  Ewald energy   TEWEN  =    -10815.32839375
  -Hartree energ DENC   =     -1476.08615522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.33380882
  PAW double counting   =     13369.67232553   -13145.55613193
  entropy T*S    EENTRO =        -0.14241717
  eigenvalues    EBANDS =      -719.73689941
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82054075 eV

  energy without entropy =     -136.67812358  energy(sigma->0) =     -136.77306836


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0156: real time      0.0159
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.0037: real time      2.0040
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0251: real time      2.0257

 eigenvalue-minimisations  :  5680
 total energy-change (2. order) : 0.5796921E-05  (-0.1830812E-06)
 number of electron     168.0000019 magnetization 
 augmentation part      -19.4525310 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.71515921
  Ewald energy   TEWEN  =    -10815.32839375
  -Hartree energ DENC   =     -1476.02519311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.33216039
  PAW double counting   =     13367.51262879   -13143.40492827
  entropy T*S    EENTRO =        -0.14253250
  eigenvalues    EBANDS =      -719.78759889
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82053496 eV

  energy without entropy =     -136.67800246  energy(sigma->0) =     -136.77302412


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




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -76.9784       2 -76.9784       3 -76.9784       4 -76.9784       5 -76.9422
       6 -76.9422       7 -76.9422       8 -76.9422       9 -84.4432      10 -84.4432
      11 -84.4432      12 -84.4432      13 -84.3543      14 -84.3543      15 -84.3543
      16 -84.3543      17 -84.1513      18 -84.1513      19 -84.1513      20 -84.1513
 
 
 
 E-fermi :   7.4269     XC(G=0): -10.3278     alpha+bet :-14.1888

 Fermi energy:         7.4269279907

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4702      2.00000
      2     -27.4635      2.00000
      3     -27.4345      2.00000
      4     -27.4304      2.00000
      5     -27.4164      2.00000
      6     -27.4151      2.00000
      7     -27.4039      2.00000
      8     -27.4019      2.00000
      9     -10.9485      2.00000
     10     -10.9458      2.00000
     11     -10.8396      2.00000
     12     -10.7364      2.00000
     13     -10.6831      2.00000
     14     -10.5787      2.00000
     15     -10.5228      2.00000
     16     -10.4609      2.00000
     17     -10.4546      2.00000
     18     -10.3216      2.00000
     19     -10.2253      2.00000
     20     -10.2243      2.00000
     21     -10.2205      2.00000
     22     -10.2084      2.00000
     23     -10.1921      2.00000
     24     -10.1593      2.00000
     25     -10.1403      2.00000
     26     -10.1309      2.00000
     27     -10.1183      2.00000
     28     -10.1158      2.00000
     29     -10.1080      2.00000
     30     -10.0955      2.00000
     31     -10.0939      2.00000
     32     -10.0804      2.00000
     33      -6.3095      2.00000
     34      -5.8131      2.00000
     35      -5.5990      2.00000
     36      -5.2458      2.00000
     37      -5.1599      2.00000
     38      -5.0297      2.00000
     39      -4.9144      2.00000
     40      -4.9079      2.00000
     41      -4.7730      2.00000
     42      -4.6691      2.00000
     43      -4.6279      2.00000
     44      -4.4957      2.00000
     45       1.8587      2.00000
     46       1.9861      2.00000
     47       2.2954      2.00000
     48       2.5480      2.00000
     49       2.7892      2.00000
     50       3.0304      2.00000
     51       3.1575      2.00000
     52       3.1875      2.00000
     53       3.2495      2.00000
     54       3.2567      2.00000
     55       3.4370      2.00000
     56       3.4734      2.00000
     57       3.5950      2.00000
     58       3.7259      2.00000
     59       3.7580      2.00000
     60       3.8299      2.00000
     61       3.8964      2.00000
     62       3.9002      2.00000
     63       3.9232      2.00000
     64       4.1719      2.00000
     65       4.2325      2.00000
     66       4.3526      2.00000
     67       4.4440      2.00000
     68       4.4543      2.00000
     69       4.4572      2.00000
     70       4.5568      2.00000
     71       4.5719      2.00000
     72       4.8406      2.00000
     73       4.8932      2.00000
     74       4.9175      2.00000
     75       5.0075      2.00000
     76       5.2194      2.00000
     77       5.2923      2.00000
     78       5.3215      2.00000
     79       5.7845      2.00000
     80       5.7919      2.00000
     81       6.6153      2.00000
     82       7.0899      2.03840
     83       7.2803      1.94175
     84       7.3912      1.29674
     85       7.4363      0.92092
     86       7.4650      0.68437
     87       7.5193      0.30332
     88       7.5212      0.29194
     89       7.5293      0.24706
     90       7.5477      0.15638
     91       7.5704      0.06848
     92       7.5752      0.05308
     93       7.5883      0.01644
     94       7.5980     -0.00584
     95       7.5993     -0.00840
     96       7.6094     -0.02695
     97       7.6144     -0.03471
     98       7.6168     -0.03805
     99       7.6253     -0.04850
    100       7.6265     -0.04977
    101       7.6274     -0.05072
    102       7.6288     -0.05210
    103       7.6506     -0.06689
    104       7.6813     -0.07027

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4654      2.00000
      2     -27.4592      2.00000
      3     -27.4300      2.00000
      4     -27.4267      2.00000
      5     -27.4122      2.00000
      6     -27.4111      2.00000
      7     -27.4008      2.00000
      8     -27.3986      2.00000
      9     -10.9019      2.00000
     10     -10.9014      2.00000
     11     -10.7955      2.00000
     12     -10.7083      2.00000
     13     -10.6556      2.00000
     14     -10.5817      2.00000
     15     -10.5336      2.00000
     16     -10.4656      2.00000
     17     -10.4542      2.00000
     18     -10.3317      2.00000
     19     -10.3160      2.00000
     20     -10.2999      2.00000
     21     -10.2708      2.00000
     22     -10.2215      2.00000
     23     -10.2209      2.00000
     24     -10.2059      2.00000
     25     -10.1963      2.00000
     26     -10.1902      2.00000
     27     -10.1730      2.00000
     28     -10.1624      2.00000
     29     -10.1487      2.00000
     30     -10.1318      2.00000
     31     -10.1297      2.00000
     32     -10.0962      2.00000
     33      -6.1141      2.00000
     34      -5.6540      2.00000
     35      -5.5210      2.00000
     36      -5.1661      2.00000
     37      -5.0914      2.00000
     38      -4.9867      2.00000
     39      -4.9847      2.00000
     40      -4.9660      2.00000
     41      -4.8769      2.00000
     42      -4.7578      2.00000
     43      -4.6878      2.00000
     44      -4.5881      2.00000
     45       2.0717      2.00000
     46       2.1866      2.00000
     47       2.3632      2.00000
     48       2.6311      2.00000
     49       2.6740      2.00000
     50       2.9438      2.00000
     51       3.1042      2.00000
     52       3.1943      2.00000
     53       3.2221      2.00000
     54       3.3200      2.00000
     55       3.3835      2.00000
     56       3.4033      2.00000
     57       3.4255      2.00000
     58       3.7162      2.00000
     59       3.8584      2.00000
     60       3.8754      2.00000
     61       3.9391      2.00000
     62       3.9392      2.00000
     63       4.0076      2.00000
     64       4.0593      2.00000
     65       4.1298      2.00000
     66       4.1521      2.00000
     67       4.1873      2.00000
     68       4.3438      2.00000
     69       4.4380      2.00000
     70       4.5493      2.00000
     71       4.7208      2.00000
     72       4.8374      2.00000
     73       4.8481      2.00000
     74       4.8655      2.00000
     75       4.9872      2.00000
     76       5.1376      2.00000
     77       5.2377      2.00000
     78       5.3120      2.00000
     79       5.6813      2.00000
     80       5.7313      2.00000
     81       6.8380      2.00025
     82       7.2066      2.06543
     83       7.3063      1.84289
     84       7.4301      0.97289
     85       7.4561      0.75624
     86       7.4759      0.59930
     87       7.5021      0.41077
     88       7.5067      0.38109
     89       7.5354      0.21486
     90       7.5497      0.14769
     91       7.5582      0.11244
     92       7.5601      0.10523
     93       7.5620      0.09809
     94       7.5882      0.01677
     95       7.5943      0.00224
     96       7.5958     -0.00104
     97       7.6061     -0.02133
     98       7.6202     -0.04256
     99       7.6206     -0.04308
    100       7.6238     -0.04682
    101       7.6247     -0.04789
    102       7.6393     -0.06080
    103       7.6483     -0.06591
    104       7.6869     -0.06935

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4532      2.00000
      2     -27.4488      2.00000
      3     -27.4199      2.00000
      4     -27.4173      2.00000
      5     -27.4018      2.00000
      6     -27.4014      2.00000
      7     -27.3933      2.00000
      8     -27.3912      2.00000
      9     -10.7867      2.00000
     10     -10.7777      2.00000
     11     -10.7275      2.00000
     12     -10.6873      2.00000
     13     -10.6768      2.00000
     14     -10.6414      2.00000
     15     -10.6303      2.00000
     16     -10.5045      2.00000
     17     -10.4901      2.00000
     18     -10.4898      2.00000
     19     -10.4668      2.00000
     20     -10.4325      2.00000
     21     -10.3511      2.00000
     22     -10.3482      2.00000
     23     -10.3455      2.00000
     24     -10.2921      2.00000
     25     -10.2817      2.00000
     26     -10.2653      2.00000
     27     -10.1978      2.00000
     28     -10.1946      2.00000
     29     -10.1904      2.00000
     30     -10.1356      2.00000
     31     -10.1140      2.00000
     32     -10.0828      2.00000
     33      -5.6609      2.00000
     34      -5.4476      2.00000
     35      -5.3152      2.00000
     36      -5.2456      2.00000
     37      -5.1141      2.00000
     38      -5.0743      2.00000
     39      -5.0340      2.00000
     40      -4.9769      2.00000
     41      -4.8496      2.00000
     42      -4.8274      2.00000
     43      -4.8234      2.00000
     44      -4.7865      2.00000
     45       2.4266      2.00000
     46       2.5002      2.00000
     47       2.5987      2.00000
     48       2.6731      2.00000
     49       2.7187      2.00000
     50       2.8377      2.00000
     51       2.8686      2.00000
     52       2.9281      2.00000
     53       3.0372      2.00000
     54       3.1561      2.00000
     55       3.3051      2.00000
     56       3.4285      2.00000
     57       3.4787      2.00000
     58       3.5328      2.00000
     59       3.7917      2.00000
     60       3.8079      2.00000
     61       3.9118      2.00000
     62       3.9130      2.00000
     63       4.0173      2.00000
     64       4.0890      2.00000
     65       4.0968      2.00000
     66       4.1393      2.00000
     67       4.2093      2.00000
     68       4.2329      2.00000
     69       4.4951      2.00000
     70       4.5124      2.00000
     71       4.5609      2.00000
     72       4.7562      2.00000
     73       4.9050      2.00000
     74       4.9109      2.00000
     75       4.9197      2.00000
     76       4.9983      2.00000
     77       5.0750      2.00000
     78       5.3054      2.00000
     79       5.3355      2.00000
     80       5.5469      2.00000
     81       7.2271      2.05012
     82       7.3629      1.51199
     83       7.3897      1.30882
     84       7.4707      0.63940
     85       7.4801      0.56754
     86       7.4880      0.50926
     87       7.4884      0.50600
     88       7.4989      0.43262
     89       7.5211      0.29270
     90       7.5306      0.23995
     91       7.5377      0.20345
     92       7.5488      0.15168
     93       7.5548      0.12612
     94       7.5580      0.11325
     95       7.5683      0.07559
     96       7.5833      0.02955
     97       7.5913      0.00923
     98       7.6216     -0.04427
     99       7.6233     -0.04625
    100       7.6378     -0.05980
    101       7.6459     -0.06475
    102       7.6540     -0.06815
    103       7.6676     -0.07077
    104       7.6795     -0.07050

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4408      2.00000
      2     -27.4385      2.00000
      3     -27.4095      2.00000
      4     -27.4080      2.00000
      5     -27.3908      2.00000
      6     -27.3901      2.00000
      7     -27.3863      2.00000
      8     -27.3844      2.00000
      9     -10.9426      2.00000
     10     -10.9218      2.00000
     11     -10.7437      2.00000
     12     -10.7191      2.00000
     13     -10.6509      2.00000
     14     -10.6494      2.00000
     15     -10.6478      2.00000
     16     -10.6170      2.00000
     17     -10.5841      2.00000
     18     -10.5602      2.00000
     19     -10.5210      2.00000
     20     -10.4809      2.00000
     21     -10.4052      2.00000
     22     -10.3876      2.00000
     23     -10.3410      2.00000
     24     -10.3237      2.00000
     25     -10.2472      2.00000
     26     -10.2423      2.00000
     27     -10.2362      2.00000
     28     -10.2277      2.00000
     29     -10.1777      2.00000
     30     -10.1500      2.00000
     31     -10.0904      2.00000
     32     -10.0729      2.00000
     33      -5.6056      2.00000
     34      -5.5423      2.00000
     35      -5.2976      2.00000
     36      -5.1934      2.00000
     37      -5.1592      2.00000
     38      -5.1277      2.00000
     39      -5.1093      2.00000
     40      -4.9283      2.00000
     41      -4.8124      2.00000
     42      -4.7799      2.00000
     43      -4.7680      2.00000
     44      -4.7259      2.00000
     45       2.3603      2.00000
     46       2.3933      2.00000
     47       2.4458      2.00000
     48       2.5389      2.00000
     49       2.6007      2.00000
     50       2.7959      2.00000
     51       2.8131      2.00000
     52       3.0537      2.00000
     53       3.0956      2.00000
     54       3.1052      2.00000
     55       3.2640      2.00000
     56       3.3577      2.00000
     57       3.4805      2.00000
     58       3.6928      2.00000
     59       3.7080      2.00000
     60       3.8012      2.00000
     61       3.8550      2.00000
     62       4.0259      2.00000
     63       4.0481      2.00000
     64       4.1559      2.00000
     65       4.1750      2.00000
     66       4.1864      2.00000
     67       4.2275      2.00000
     68       4.2715      2.00000
     69       4.3859      2.00000
     70       4.5616      2.00000
     71       4.6781      2.00000
     72       4.6829      2.00000
     73       4.7589      2.00000
     74       4.8422      2.00000
     75       4.8945      2.00000
     76       4.9797      2.00000
     77       5.0062      2.00000
     78       5.0951      2.00000
     79       5.2166      2.00000
     80       5.3297      2.00000
     81       7.4056      1.17902
     82       7.4313      0.96262
     83       7.4459      0.83996
     84       7.4498      0.80764
     85       7.4570      0.74853
     86       7.4928      0.47464
     87       7.4972      0.44395
     88       7.5024      0.40862
     89       7.5204      0.29694
     90       7.5301      0.24269
     91       7.5327      0.22877
     92       7.5419      0.18304
     93       7.5434      0.17619
     94       7.5458      0.16508
     95       7.6016     -0.01301
     96       7.6080     -0.02463
     97       7.6083     -0.02510
     98       7.6112     -0.02979
     99       7.6376     -0.05966
    100       7.6574     -0.06913
    101       7.6663     -0.07067
    102       7.6664     -0.07067
    103       7.6912     -0.06841
    104       7.6930     -0.06794

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4348      2.00000
      2     -27.4348      2.00000
      3     -27.4046      2.00000
      4     -27.4046      2.00000
      5     -27.3849      2.00000
      6     -27.3848      2.00000
      7     -27.3833      2.00000
      8     -27.3833      2.00000
      9     -11.0238      2.00000
     10     -11.0238      2.00000
     11     -10.8010      2.00000
     12     -10.8010      2.00000
     13     -10.7193      2.00000
     14     -10.7193      2.00000
     15     -10.6162      2.00000
     16     -10.6162      2.00000
     17     -10.5701      2.00000
     18     -10.5701      2.00000
     19     -10.4182      2.00000
     20     -10.4182      2.00000
     21     -10.4155      2.00000
     22     -10.4155      2.00000
     23     -10.3030      2.00000
     24     -10.3030      2.00000
     25     -10.2948      2.00000
     26     -10.2948      2.00000
     27     -10.1930      2.00000
     28     -10.1930      2.00000
     29     -10.1890      2.00000
     30     -10.1890      2.00000
     31     -10.0744      2.00000
     32     -10.0744      2.00000
     33      -5.6853      2.00000
     34      -5.6853      2.00000
     35      -5.2957      2.00000
     36      -5.2956      2.00000
     37      -5.1914      2.00000
     38      -5.1914      2.00000
     39      -4.8698      2.00000
     40      -4.8698      2.00000
     41      -4.7650      2.00000
     42      -4.7650      2.00000
     43      -4.7111      2.00000
     44      -4.7111      2.00000
     45       2.2475      2.00000
     46       2.2475      2.00000
     47       2.4719      2.00000
     48       2.4719      2.00000
     49       2.5348      2.00000
     50       2.5348      2.00000
     51       2.8627      2.00000
     52       2.8627      2.00000
     53       3.1199      2.00000
     54       3.1199      2.00000
     55       3.4676      2.00000
     56       3.4676      2.00000
     57       3.6948      2.00000
     58       3.6948      2.00000
     59       3.7882      2.00000
     60       3.7882      2.00000
     61       3.9917      2.00000
     62       3.9917      2.00000
     63       4.0294      2.00000
     64       4.0294      2.00000
     65       4.1553      2.00000
     66       4.1553      2.00000
     67       4.3391      2.00000
     68       4.3391      2.00000
     69       4.4140      2.00000
     70       4.4140      2.00000
     71       4.5694      2.00000
     72       4.5694      2.00000
     73       4.8694      2.00000
     74       4.8694      2.00000
     75       4.9209      2.00000
     76       4.9209      2.00000
     77       5.0555      2.00000
     78       5.0555      2.00000
     79       5.2167      2.00000
     80       5.2167      2.00000
     81       7.4184      1.07230
     82       7.4184      1.07229
     83       7.4199      1.05965
     84       7.4199      1.05962
     85       7.4895      0.49779
     86       7.4895      0.49778
     87       7.5262      0.26379
     88       7.5262      0.26377
     89       7.5271      0.25910
     90       7.5271      0.25908
     91       7.5382      0.20097
     92       7.5382      0.20095
     93       7.5472      0.15890
     94       7.5472      0.15889
     95       7.5932      0.00478
     96       7.5932      0.00477
     97       7.6380     -0.05991
     98       7.6380     -0.05991
     99       7.6652     -0.07056
    100       7.6652     -0.07056
    101       7.6671     -0.07073
    102       7.6671     -0.07073
    103       7.6997     -0.06603
    104       7.6997     -0.06600

 k-point     6 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4648      2.00000
      2     -27.4583      2.00000
      3     -27.4386      2.00000
      4     -27.4345      2.00000
      5     -27.4175      2.00000
      6     -27.4138      2.00000
      7     -27.4057      2.00000
      8     -27.4028      2.00000
      9     -10.9306      2.00000
     10     -10.8696      2.00000
     11     -10.8419      2.00000
     12     -10.7196      2.00000
     13     -10.6402      2.00000
     14     -10.6015      2.00000
     15     -10.5429      2.00000
     16     -10.4816      2.00000
     17     -10.4339      2.00000
     18     -10.3164      2.00000
     19     -10.2903      2.00000
     20     -10.2633      2.00000
     21     -10.2112      2.00000
     22     -10.2022      2.00000
     23     -10.1791      2.00000
     24     -10.1614      2.00000
     25     -10.1545      2.00000
     26     -10.1397      2.00000
     27     -10.1395      2.00000
     28     -10.1313      2.00000
     29     -10.1139      2.00000
     30     -10.1126      2.00000
     31     -10.0980      2.00000
     32     -10.0811      2.00000
     33      -6.1214      2.00000
     34      -5.6868      2.00000
     35      -5.5151      2.00000
     36      -5.2928      2.00000
     37      -5.1958      2.00000
     38      -5.0595      2.00000
     39      -5.0019      2.00000
     40      -4.9417      2.00000
     41      -4.8697      2.00000
     42      -4.7222      2.00000
     43      -4.5831      2.00000
     44      -4.5743      2.00000
     45       2.0175      2.00000
     46       2.1509      2.00000
     47       2.3125      2.00000
     48       2.6718      2.00000
     49       2.8834      2.00000
     50       3.0289      2.00000
     51       3.1220      2.00000
     52       3.2373      2.00000
     53       3.2480      2.00000
     54       3.3171      2.00000
     55       3.3233      2.00000
     56       3.4031      2.00000
     57       3.4898      2.00000
     58       3.5709      2.00000
     59       3.6108      2.00000
     60       3.6692      2.00000
     61       3.8955      2.00000
     62       3.9127      2.00000
     63       3.9709      2.00000
     64       4.0557      2.00000
     65       4.0821      2.00000
     66       4.1085      2.00000
     67       4.3550      2.00000
     68       4.4588      2.00000
     69       4.5781      2.00000
     70       4.6321      2.00000
     71       4.7028      2.00000
     72       4.7644      2.00000
     73       4.9757      2.00000
     74       5.0491      2.00000
     75       5.1735      2.00000
     76       5.2985      2.00000
     77       5.3290      2.00000
     78       5.5437      2.00000
     79       5.5441      2.00000
     80       5.6254      2.00000
     81       6.8605      2.00046
     82       7.2110      2.06310
     83       7.2495      2.01823
     84       7.4060      1.17608
     85       7.4492      0.81262
     86       7.4627      0.70260
     87       7.5003      0.42282
     88       7.5174      0.31444
     89       7.5252      0.26934
     90       7.5435      0.17553
     91       7.5689      0.07358
     92       7.5739      0.05703
     93       7.5816      0.03408
     94       7.5817      0.03403
     95       7.6049     -0.01922
     96       7.6053     -0.01990
     97       7.6108     -0.02918
     98       7.6200     -0.04231
     99       7.6223     -0.04508
    100       7.6294     -0.05274
    101       7.6362     -0.05857
    102       7.6411     -0.06200
    103       7.6560     -0.06876
    104       7.6947     -0.06751

 k-point     7 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4601      2.00000
      2     -27.4541      2.00000
      3     -27.4344      2.00000
      4     -27.4307      2.00000
      5     -27.4130      2.00000
      6     -27.4099      2.00000
      7     -27.4024      2.00000
      8     -27.3998      2.00000
      9     -10.8865      2.00000
     10     -10.8314      2.00000
     11     -10.7998      2.00000
     12     -10.6902      2.00000
     13     -10.6363      2.00000
     14     -10.5951      2.00000
     15     -10.5480      2.00000
     16     -10.4784      2.00000
     17     -10.4329      2.00000
     18     -10.3528      2.00000
     19     -10.3145      2.00000
     20     -10.2881      2.00000
     21     -10.2587      2.00000
     22     -10.2486      2.00000
     23     -10.2420      2.00000
     24     -10.2231      2.00000
     25     -10.1967      2.00000
     26     -10.1940      2.00000
     27     -10.1860      2.00000
     28     -10.1691      2.00000
     29     -10.1542      2.00000
     30     -10.1459      2.00000
     31     -10.1314      2.00000
     32     -10.1278      2.00000
     33      -5.9556      2.00000
     34      -5.5575      2.00000
     35      -5.4497      2.00000
     36      -5.2060      2.00000
     37      -5.1319      2.00000
     38      -5.0933      2.00000
     39      -4.9825      2.00000
     40      -4.9814      2.00000
     41      -4.8947      2.00000
     42      -4.7965      2.00000
     43      -4.6754      2.00000
     44      -4.6680      2.00000
     45       2.1619      2.00000
     46       2.2595      2.00000
     47       2.3231      2.00000
     48       2.7682      2.00000
     49       2.7975      2.00000
     50       2.9308      2.00000
     51       2.9522      2.00000
     52       3.1321      2.00000
     53       3.1935      2.00000
     54       3.2498      2.00000
     55       3.3698      2.00000
     56       3.3920      2.00000
     57       3.5675      2.00000
     58       3.6128      2.00000
     59       3.6436      2.00000
     60       3.6509      2.00000
     61       3.8239      2.00000
     62       3.8340      2.00000
     63       4.0104      2.00000
     64       4.0533      2.00000
     65       4.1054      2.00000
     66       4.1546      2.00000
     67       4.3780      2.00000
     68       4.4338      2.00000
     69       4.4611      2.00000
     70       4.6277      2.00000
     71       4.7999      2.00000
     72       4.8675      2.00000
     73       4.9293      2.00000
     74       4.9693      2.00000
     75       4.9800      2.00000
     76       5.1590      2.00000
     77       5.1713      2.00000
     78       5.4965      2.00000
     79       5.5732      2.00000
     80       5.6679      2.00000
     81       7.0138      2.01285
     82       7.2744      1.95976
     83       7.2953      1.88886
     84       7.4434      0.86144
     85       7.4709      0.63755
     86       7.4759      0.59869
     87       7.4845      0.53461
     88       7.5093      0.36417
     89       7.5300      0.24322
     90       7.5397      0.19349
     91       7.5534      0.13215
     92       7.5569      0.11782
     93       7.5807      0.03677
     94       7.5819      0.03322
     95       7.5868      0.02014
     96       7.5986     -0.00699
     97       7.6054     -0.02004
     98       7.6201     -0.04240
     99       7.6213     -0.04387
    100       7.6310     -0.05424
    101       7.6367     -0.05900
    102       7.6434     -0.06339
    103       7.6582     -0.06935
    104       7.6739     -0.07088

 k-point     8 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4483      2.00000
      2     -27.4438      2.00000
      3     -27.4241      2.00000
      4     -27.4215      2.00000
      5     -27.4021      2.00000
      6     -27.4003      2.00000
      7     -27.3946      2.00000
      8     -27.3920      2.00000
      9     -10.7782      2.00000
     10     -10.7351      2.00000
     11     -10.7339      2.00000
     12     -10.6951      2.00000
     13     -10.6549      2.00000
     14     -10.6469      2.00000
     15     -10.6271      2.00000
     16     -10.5374      2.00000
     17     -10.5059      2.00000
     18     -10.4574      2.00000
     19     -10.4205      2.00000
     20     -10.4173      2.00000
     21     -10.3822      2.00000
     22     -10.3473      2.00000
     23     -10.3313      2.00000
     24     -10.2941      2.00000
     25     -10.2747      2.00000
     26     -10.2659      2.00000
     27     -10.2347      2.00000
     28     -10.2068      2.00000
     29     -10.1996      2.00000
     30     -10.1345      2.00000
     31     -10.1323      2.00000
     32     -10.1164      2.00000
     33      -5.5911      2.00000
     34      -5.4200      2.00000
     35      -5.2853      2.00000
     36      -5.2531      2.00000
     37      -5.0981      2.00000
     38      -5.0712      2.00000
     39      -5.0200      2.00000
     40      -4.9836      2.00000
     41      -4.8975      2.00000
     42      -4.8744      2.00000
     43      -4.8342      2.00000
     44      -4.7936      2.00000
     45       2.2916      2.00000
     46       2.4470      2.00000
     47       2.4880      2.00000
     48       2.6086      2.00000
     49       2.6566      2.00000
     50       2.8139      2.00000
     51       2.8521      2.00000
     52       2.9610      2.00000
     53       3.1987      2.00000
     54       3.2630      2.00000
     55       3.3136      2.00000
     56       3.3751      2.00000
     57       3.3908      2.00000
     58       3.5849      2.00000
     59       3.5877      2.00000
     60       3.7849      2.00000
     61       3.8440      2.00000
     62       3.9008      2.00000
     63       3.9463      2.00000
     64       4.0271      2.00000
     65       4.1282      2.00000
     66       4.1383      2.00000
     67       4.3904      2.00000
     68       4.4441      2.00000
     69       4.4493      2.00000
     70       4.5294      2.00000
     71       4.6255      2.00000
     72       4.8355      2.00000
     73       4.8792      2.00000
     74       4.9071      2.00000
     75       4.9520      2.00000
     76       5.0791      2.00000
     77       5.1953      2.00000
     78       5.2745      2.00000
     79       5.4188      2.00000
     80       5.6136      2.00000
     81       7.2835      1.93157
     82       7.3179      1.78756
     83       7.4240      1.02482
     84       7.4338      0.94196
     85       7.4886      0.50474
     86       7.4913      0.48517
     87       7.4965      0.44887
     88       7.5135      0.33804
     89       7.5336      0.22407
     90       7.5340      0.22222
     91       7.5352      0.21598
     92       7.5507      0.14346
     93       7.5622      0.09738
     94       7.5749      0.05385
     95       7.5796      0.03998
     96       7.5807      0.03679
     97       7.5923      0.00669
     98       7.6160     -0.03691
     99       7.6273     -0.05063
    100       7.6313     -0.05453
    101       7.6500     -0.06665
    102       7.6548     -0.06840
    103       7.6588     -0.06948
    104       7.6631     -0.07028

 k-point     9 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4362      2.00000
      2     -27.4338      2.00000
      3     -27.4138      2.00000
      4     -27.4124      2.00000
      5     -27.3905      2.00000
      6     -27.3902      2.00000
      7     -27.3870      2.00000
      8     -27.3851      2.00000
      9     -10.9178      2.00000
     10     -10.8907      2.00000
     11     -10.7857      2.00000
     12     -10.7783      2.00000
     13     -10.6722      2.00000
     14     -10.6559      2.00000
     15     -10.6334      2.00000
     16     -10.5975      2.00000
     17     -10.5649      2.00000
     18     -10.5199      2.00000
     19     -10.5123      2.00000
     20     -10.4896      2.00000
     21     -10.4141      2.00000
     22     -10.3695      2.00000
     23     -10.3158      2.00000
     24     -10.2986      2.00000
     25     -10.2674      2.00000
     26     -10.2400      2.00000
     27     -10.2306      2.00000
     28     -10.2237      2.00000
     29     -10.2028      2.00000
     30     -10.1445      2.00000
     31     -10.1169      2.00000
     32     -10.1074      2.00000
     33      -5.5446      2.00000
     34      -5.4741      2.00000
     35      -5.3997      2.00000
     36      -5.2091      2.00000
     37      -5.1786      2.00000
     38      -5.1228      2.00000
     39      -5.0377      2.00000
     40      -4.9822      2.00000
     41      -4.8623      2.00000
     42      -4.7721      2.00000
     43      -4.7200      2.00000
     44      -4.7140      2.00000
     45       2.2334      2.00000
     46       2.3476      2.00000
     47       2.4357      2.00000
     48       2.6040      2.00000
     49       2.6384      2.00000
     50       2.7617      2.00000
     51       2.8406      2.00000
     52       2.9692      2.00000
     53       3.0353      2.00000
     54       3.0429      2.00000
     55       3.2048      2.00000
     56       3.3662      2.00000
     57       3.4460      2.00000
     58       3.5856      2.00000
     59       3.6619      2.00000
     60       3.7246      2.00000
     61       3.8037      2.00000
     62       3.8996      2.00000
     63       4.0237      2.00000
     64       4.0645      2.00000
     65       4.1951      2.00000
     66       4.2601      2.00000
     67       4.2631      2.00000
     68       4.4171      2.00000
     69       4.4343      2.00000
     70       4.5253      2.00000
     71       4.6396      2.00000
     72       4.8024      2.00000
     73       4.8394      2.00000
     74       4.9081      2.00000
     75       4.9621      2.00000
     76       5.0378      2.00000
     77       5.0848      2.00000
     78       5.1750      2.00000
     79       5.4018      2.00000
     80       5.4034      2.00000
     81       7.3731      1.43811
     82       7.3855      1.34254
     83       7.4245      1.02072
     84       7.4536      0.77648
     85       7.4663      0.67409
     86       7.5001      0.42424
     87       7.5061      0.38493
     88       7.5185      0.30806
     89       7.5327      0.22900
     90       7.5339      0.22284
     91       7.5443      0.17214
     92       7.5558      0.12234
     93       7.5604      0.10416
     94       7.5668      0.08053
     95       7.5970     -0.00372
     96       7.6071     -0.02307
     97       7.6085     -0.02553
     98       7.6247     -0.04787
     99       7.6346     -0.05732
    100       7.6423     -0.06275
    101       7.6547     -0.06836
    102       7.6636     -0.07036
    103       7.6687     -0.07084
    104       7.6711     -0.07091

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4305      2.00000
      2     -27.4304      2.00000
      3     -27.4089      2.00000
      4     -27.4089      2.00000
      5     -27.3849      2.00000
      6     -27.3849      2.00000
      7     -27.3840      2.00000
      8     -27.3840      2.00000
      9     -10.9906      2.00000
     10     -10.9906      2.00000
     11     -10.8454      2.00000
     12     -10.8454      2.00000
     13     -10.7288      2.00000
     14     -10.7288      2.00000
     15     -10.6461      2.00000
     16     -10.6461      2.00000
     17     -10.5105      2.00000
     18     -10.5105      2.00000
     19     -10.4299      2.00000
     20     -10.4299      2.00000
     21     -10.4204      2.00000
     22     -10.4204      2.00000
     23     -10.2727      2.00000
     24     -10.2727      2.00000
     25     -10.2720      2.00000
     26     -10.2720      2.00000
     27     -10.2208      2.00000
     28     -10.2208      2.00000
     29     -10.1786      2.00000
     30     -10.1786      2.00000
     31     -10.1062      2.00000
     32     -10.1062      2.00000
     33      -5.5972      2.00000
     34      -5.5972      2.00000
     35      -5.3643      2.00000
     36      -5.3643      2.00000
     37      -5.2129      2.00000
     38      -5.2129      2.00000
     39      -4.8928      2.00000
     40      -4.8928      2.00000
     41      -4.7649      2.00000
     42      -4.7649      2.00000
     43      -4.6750      2.00000
     44      -4.6750      2.00000
     45       2.3196      2.00000
     46       2.3196      2.00000
     47       2.4453      2.00000
     48       2.4453      2.00000
     49       2.5448      2.00000
     50       2.5448      2.00000
     51       2.8792      2.00000
     52       2.8792      2.00000
     53       2.9933      2.00000
     54       2.9933      2.00000
     55       3.3178      2.00000
     56       3.3178      2.00000
     57       3.5974      2.00000
     58       3.5974      2.00000
     59       3.6872      2.00000
     60       3.6872      2.00000
     61       3.9187      2.00000
     62       3.9187      2.00000
     63       3.9640      2.00000
     64       3.9640      2.00000
     65       4.3170      2.00000
     66       4.3170      2.00000
     67       4.3433      2.00000
     68       4.3433      2.00000
     69       4.4599      2.00000
     70       4.4599      2.00000
     71       4.6390      2.00000
     72       4.6390      2.00000
     73       4.8910      2.00000
     74       4.8910      2.00000
     75       4.9175      2.00000
     76       4.9176      2.00000
     77       5.2070      2.00000
     78       5.2070      2.00000
     79       5.3475      2.00000
     80       5.3475      2.00000
     81       7.3889      1.31513
     82       7.3889      1.31510
     83       7.4179      1.07604
     84       7.4179      1.07601
     85       7.5031      0.40455
     86       7.5031      0.40453
     87       7.5185      0.30758
     88       7.5185      0.30756
     89       7.5295      0.24596
     90       7.5295      0.24595
     91       7.5526      0.13521
     92       7.5526      0.13520
     93       7.5611      0.10146
     94       7.5611      0.10145
     95       7.6192     -0.04125
     96       7.6192     -0.04125
     97       7.6211     -0.04361
     98       7.6211     -0.04362
     99       7.6601     -0.06976
    100       7.6601     -0.06976
    101       7.6634     -0.07033
    102       7.6634     -0.07033
    103       7.6794     -0.07050
    104       7.6794     -0.07050

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4516      2.00000
      2     -27.4516      2.00000
      3     -27.4460      2.00000
      4     -27.4460      2.00000
      5     -27.4146      2.00000
      6     -27.4146      2.00000
      7     -27.4059      2.00000
      8     -27.4059      2.00000
      9     -10.8836      2.00000
     10     -10.8836      2.00000
     11     -10.6990      2.00000
     12     -10.6990      2.00000
     13     -10.6416      2.00000
     14     -10.6416      2.00000
     15     -10.5216      2.00000
     16     -10.5216      2.00000
     17     -10.4356      2.00000
     18     -10.4356      2.00000
     19     -10.2609      2.00000
     20     -10.2609      2.00000
     21     -10.2240      2.00000
     22     -10.2240      2.00000
     23     -10.1768      2.00000
     24     -10.1768      2.00000
     25     -10.1476      2.00000
     26     -10.1476      2.00000
     27     -10.1454      2.00000
     28     -10.1454      2.00000
     29     -10.1262      2.00000
     30     -10.1262      2.00000
     31     -10.0909      2.00000
     32     -10.0909      2.00000
     33      -5.7034      2.00000
     34      -5.7034      2.00000
     35      -5.3975      2.00000
     36      -5.3975      2.00000
     37      -5.1750      2.00000
     38      -5.1750      2.00000
     39      -5.1071      2.00000
     40      -5.1071      2.00000
     41      -4.7974      2.00000
     42      -4.7974      2.00000
     43      -4.6115      2.00000
     44      -4.6115      2.00000
     45       2.3340      2.00000
     46       2.3340      2.00000
     47       2.5196      2.00000
     48       2.5196      2.00000
     49       2.8623      2.00000
     50       2.8623      2.00000
     51       3.2020      2.00000
     52       3.2020      2.00000
     53       3.3326      2.00000
     54       3.3326      2.00000
     55       3.3357      2.00000
     56       3.3357      2.00000
     57       3.4602      2.00000
     58       3.4602      2.00000
     59       3.6674      2.00000
     60       3.6674      2.00000
     61       3.7008      2.00000
     62       3.7009      2.00000
     63       3.7034      2.00000
     64       3.7034      2.00000
     65       4.2619      2.00000
     66       4.2619      2.00000
     67       4.3821      2.00000
     68       4.3821      2.00000
     69       4.6606      2.00000
     70       4.6606      2.00000
     71       4.9168      2.00000
     72       4.9168      2.00000
     73       5.0147      2.00000
     74       5.0148      2.00000
     75       5.1896      2.00000
     76       5.1896      2.00000
     77       5.3061      2.00000
     78       5.3061      2.00000
     79       5.6618      2.00000
     80       5.6618      2.00000
     81       7.1999      2.06811
     82       7.1999      2.06811
     83       7.3601      1.53189
     84       7.3601      1.53188
     85       7.4749      0.60646
     86       7.4749      0.60645
     87       7.4982      0.43714
     88       7.4982      0.43713
     89       7.5142      0.33374
     90       7.5142      0.33373
     91       7.5415      0.18496
     92       7.5415      0.18495
     93       7.5966     -0.00277
     94       7.5966     -0.00277
     95       7.6065     -0.02213
     96       7.6066     -0.02214
     97       7.6142     -0.03437
     98       7.6142     -0.03437
     99       7.6234     -0.04641
    100       7.6234     -0.04642
    101       7.6438     -0.06364
    102       7.6438     -0.06364
    103       7.6862     -0.06948
    104       7.6862     -0.06948

 k-point    12 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4472      2.00000
      2     -27.4472      2.00000
      3     -27.4419      2.00000
      4     -27.4419      2.00000
      5     -27.4104      2.00000
      6     -27.4104      2.00000
      7     -27.4027      2.00000
      8     -27.4027      2.00000
      9     -10.8412      2.00000
     10     -10.8412      2.00000
     11     -10.6775      2.00000
     12     -10.6775      2.00000
     13     -10.6404      2.00000
     14     -10.6404      2.00000
     15     -10.5252      2.00000
     16     -10.5252      2.00000
     17     -10.4204      2.00000
     18     -10.4204      2.00000
     19     -10.2754      2.00000
     20     -10.2754      2.00000
     21     -10.2599      2.00000
     22     -10.2599      2.00000
     23     -10.2398      2.00000
     24     -10.2398      2.00000
     25     -10.2184      2.00000
     26     -10.2184      2.00000
     27     -10.1869      2.00000
     28     -10.1869      2.00000
     29     -10.1655      2.00000
     30     -10.1655      2.00000
     31     -10.1343      2.00000
     32     -10.1343      2.00000
     33      -5.6039      2.00000
     34      -5.6039      2.00000
     35      -5.3351      2.00000
     36      -5.3351      2.00000
     37      -5.1101      2.00000
     38      -5.1101      2.00000
     39      -5.0876      2.00000
     40      -5.0876      2.00000
     41      -4.8615      2.00000
     42      -4.8615      2.00000
     43      -4.6972      2.00000
     44      -4.6972      2.00000
     45       2.3092      2.00000
     46       2.3092      2.00000
     47       2.5278      2.00000
     48       2.5278      2.00000
     49       2.8627      2.00000
     50       2.8627      2.00000
     51       2.9947      2.00000
     52       2.9947      2.00000
     53       3.2533      2.00000
     54       3.2533      2.00000
     55       3.3822      2.00000
     56       3.3822      2.00000
     57       3.4647      2.00000
     58       3.4647      2.00000
     59       3.6961      2.00000
     60       3.6961      2.00000
     61       3.7689      2.00000
     62       3.7689      2.00000
     63       3.9121      2.00000
     64       3.9121      2.00000
     65       3.9866      2.00000
     66       3.9866      2.00000
     67       4.5256      2.00000
     68       4.5256      2.00000
     69       4.7214      2.00000
     70       4.7214      2.00000
     71       4.8625      2.00000
     72       4.8625      2.00000
     73       4.9991      2.00000
     74       4.9991      2.00000
     75       5.1048      2.00000
     76       5.1048      2.00000
     77       5.2629      2.00000
     78       5.2629      2.00000
     79       5.6286      2.00000
     80       5.6286      2.00000
     81       7.2472      2.02229
     82       7.2472      2.02229
     83       7.4012      1.21560
     84       7.4012      1.21559
     85       7.4785      0.57949
     86       7.4785      0.57948
     87       7.5034      0.40251
     88       7.5034      0.40251
     89       7.5176      0.31311
     90       7.5176      0.31311
     91       7.5380      0.20189
     92       7.5380      0.20189
     93       7.5833      0.02957
     94       7.5833      0.02956
     95       7.6080     -0.02465
     96       7.6080     -0.02465
     97       7.6117     -0.03069
     98       7.6117     -0.03069
     99       7.6245     -0.04765
    100       7.6245     -0.04766
    101       7.6415     -0.06227
    102       7.6415     -0.06227
    103       7.6676     -0.07077
    104       7.6676     -0.07077

 k-point    13 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4361      2.00000
      2     -27.4361      2.00000
      3     -27.4322      2.00000
      4     -27.4322      2.00000
      5     -27.4004      2.00000
      6     -27.4004      2.00000
      7     -27.3945      2.00000
      8     -27.3945      2.00000
      9     -10.7360      2.00000
     10     -10.7360      2.00000
     11     -10.7116      2.00000
     12     -10.7116      2.00000
     13     -10.6622      2.00000
     14     -10.6622      2.00000
     15     -10.5838      2.00000
     16     -10.5838      2.00000
     17     -10.4514      2.00000
     18     -10.4514      2.00000
     19     -10.3783      2.00000
     20     -10.3783      2.00000
     21     -10.3727      2.00000
     22     -10.3727      2.00000
     23     -10.3506      2.00000
     24     -10.3506      2.00000
     25     -10.2716      2.00000
     26     -10.2716      2.00000
     27     -10.2326      2.00000
     28     -10.2326      2.00000
     29     -10.1951      2.00000
     30     -10.1951      2.00000
     31     -10.1285      2.00000
     32     -10.1285      2.00000
     33      -5.4532      2.00000
     34      -5.4532      2.00000
     35      -5.2577      2.00000
     36      -5.2577      2.00000
     37      -5.0685      2.00000
     38      -5.0685      2.00000
     39      -4.9887      2.00000
     40      -4.9887      2.00000
     41      -4.9545      2.00000
     42      -4.9545      2.00000
     43      -4.8218      2.00000
     44      -4.8218      2.00000
     45       2.2480      2.00000
     46       2.2480      2.00000
     47       2.5291      2.00000
     48       2.5291      2.00000
     49       2.6595      2.00000
     50       2.6595      2.00000
     51       3.0319      2.00000
     52       3.0319      2.00000
     53       3.1516      2.00000
     54       3.1516      2.00000
     55       3.2924      2.00000
     56       3.2924      2.00000
     57       3.5426      2.00000
     58       3.5426      2.00000
     59       3.6315      2.00000
     60       3.6315      2.00000
     61       3.8574      2.00000
     62       3.8574      2.00000
     63       3.9148      2.00000
     64       3.9148      2.00000
     65       4.1768      2.00000
     66       4.1768      2.00000
     67       4.4484      2.00000
     68       4.4484      2.00000
     69       4.6467      2.00000
     70       4.6467      2.00000
     71       4.7694      2.00000
     72       4.7694      2.00000
     73       4.9217      2.00000
     74       4.9217      2.00000
     75       5.0118      2.00000
     76       5.0118      2.00000
     77       5.2233      2.00000
     78       5.2233      2.00000
     79       5.6321      2.00000
     80       5.6321      2.00000
     81       7.3067      1.84115
     82       7.3067      1.84114
     83       7.4530      0.78178
     84       7.4530      0.78178
     85       7.4731      0.62037
     86       7.4731      0.62036
     87       7.5214      0.29072
     88       7.5214      0.29072
     89       7.5263      0.26351
     90       7.5263      0.26351
     91       7.5509      0.14251
     92       7.5509      0.14251
     93       7.5726      0.06137
     94       7.5726      0.06137
     95       7.5940      0.00289
     96       7.5940      0.00289
     97       7.6075     -0.02376
     98       7.6075     -0.02376
     99       7.6156     -0.03641
    100       7.6156     -0.03641
    101       7.6480     -0.06576
    102       7.6480     -0.06576
    103       7.6499     -0.06662
    104       7.6499     -0.06662

 k-point    14 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4250      2.00000
      2     -27.4250      2.00000
      3     -27.4228      2.00000
      4     -27.4227      2.00000
      5     -27.3900      2.00000
      6     -27.3900      2.00000
      7     -27.3868      2.00000
      8     -27.3868      2.00000
      9     -10.8579      2.00000
     10     -10.8579      2.00000
     11     -10.8311      2.00000
     12     -10.8311      2.00000
     13     -10.6706      2.00000
     14     -10.6706      2.00000
     15     -10.6315      2.00000
     16     -10.6315      2.00000
     17     -10.5653      2.00000
     18     -10.5653      2.00000
     19     -10.4191      2.00000
     20     -10.4191      2.00000
     21     -10.3601      2.00000
     22     -10.3601      2.00000
     23     -10.3349      2.00000
     24     -10.3349      2.00000
     25     -10.2634      2.00000
     26     -10.2634      2.00000
     27     -10.2357      2.00000
     28     -10.2357      2.00000
     29     -10.1779      2.00000
     30     -10.1779      2.00000
     31     -10.1321      2.00000
     32     -10.1321      2.00000
     33      -5.4590      2.00000
     34      -5.4590      2.00000
     35      -5.3403      2.00000
     36      -5.3403      2.00000
     37      -5.1272      2.00000
     38      -5.1272      2.00000
     39      -5.0656      2.00000
     40      -5.0656      2.00000
     41      -4.7966      2.00000
     42      -4.7966      2.00000
     43      -4.7036      2.00000
     44      -4.7036      2.00000
     45       2.3106      2.00000
     46       2.3106      2.00000
     47       2.3750      2.00000
     48       2.3750      2.00000
     49       2.6295      2.00000
     50       2.6295      2.00000
     51       2.9793      2.00000
     52       2.9793      2.00000
     53       3.1181      2.00000
     54       3.1181      2.00000
     55       3.2228      2.00000
     56       3.2228      2.00000
     57       3.3392      2.00000
     58       3.3392      2.00000
     59       3.7049      2.00000
     60       3.7049      2.00000
     61       3.8586      2.00000
     62       3.8587      2.00000
     63       3.9264      2.00000
     64       3.9264      2.00000
     65       4.2596      2.00000
     66       4.2596      2.00000
     67       4.4730      2.00000
     68       4.4730      2.00000
     69       4.5466      2.00000
     70       4.5466      2.00000
     71       4.6958      2.00000
     72       4.6958      2.00000
     73       4.8172      2.00000
     74       4.8172      2.00000
     75       5.0346      2.00000
     76       5.0346      2.00000
     77       5.1758      2.00000
     78       5.1758      2.00000
     79       5.6308      2.00000
     80       5.6308      2.00000
     81       7.3461      1.62577
     82       7.3461      1.62576
     83       7.4396      0.89289
     84       7.4396      0.89288
     85       7.4891      0.50133
     86       7.4891      0.50132
     87       7.5275      0.25646
     88       7.5275      0.25644
     89       7.5482      0.15418
     90       7.5482      0.15418
     91       7.5523      0.13667
     92       7.5523      0.13667
     93       7.5717      0.06430
     94       7.5717      0.06430
     95       7.5879      0.01737
     96       7.5879      0.01736
     97       7.6192     -0.04128
     98       7.6192     -0.04128
     99       7.6292     -0.05254
    100       7.6292     -0.05254
    101       7.6623     -0.07016
    102       7.6623     -0.07017
    103       7.6709     -0.07091
    104       7.6712     -0.07091

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4198      2.00000
      2     -27.4198      2.00000
      3     -27.4197      2.00000
      4     -27.4197      2.00000
      5     -27.3847      2.00000
      6     -27.3847      2.00000
      7     -27.3847      2.00000
      8     -27.3847      2.00000
      9     -10.9180      2.00000
     10     -10.9180      2.00000
     11     -10.9180      2.00000
     12     -10.9180      2.00000
     13     -10.7098      2.00000
     14     -10.7098      2.00000
     15     -10.7098      2.00000
     16     -10.7098      2.00000
     17     -10.4614      2.00000
     18     -10.4614      2.00000
     19     -10.4614      2.00000
     20     -10.4614      2.00000
     21     -10.3233      2.00000
     22     -10.3233      2.00000
     23     -10.3233      2.00000
     24     -10.3233      2.00000
     25     -10.2491      2.00000
     26     -10.2491      2.00000
     27     -10.2491      2.00000
     28     -10.2491      2.00000
     29     -10.1512      2.00000
     30     -10.1512      2.00000
     31     -10.1512      2.00000
     32     -10.1512      2.00000
     33      -5.4602      2.00000
     34      -5.4602      2.00000
     35      -5.4602      2.00000
     36      -5.4602      2.00000
     37      -5.1168      2.00000
     38      -5.1168      2.00000
     39      -5.1168      2.00000
     40      -5.1168      2.00000
     41      -4.6710      2.00000
     42      -4.6710      2.00000
     43      -4.6710      2.00000
     44      -4.6710      2.00000
     45       2.3550      2.00000
     46       2.3550      2.00000
     47       2.3550      2.00000
     48       2.3550      2.00000
     49       2.7564      2.00000
     50       2.7564      2.00000
     51       2.7564      2.00000
     52       2.7564      2.00000
     53       3.0555      2.00000
     54       3.0555      2.00000
     55       3.0555      2.00000
     56       3.0555      2.00000
     57       3.5712      2.00000
     58       3.5712      2.00000
     59       3.5712      2.00000
     60       3.5712      2.00000
     61       3.9353      2.00000
     62       3.9353      2.00000
     63       3.9353      2.00000
     64       3.9353      2.00000
     65       4.3048      2.00000
     66       4.3048      2.00000
     67       4.3048      2.00000
     68       4.3048      2.00000
     69       4.5667      2.00000
     70       4.5667      2.00000
     71       4.5667      2.00000
     72       4.5667      2.00000
     73       4.9139      2.00000
     74       4.9139      2.00000
     75       4.9139      2.00000
     76       4.9139      2.00000
     77       5.4599      2.00000
     78       5.4599      2.00000
     79       5.4599      2.00000
     80       5.4599      2.00000
     81       7.3959      1.25947
     82       7.3959      1.25946
     83       7.3959      1.25943
     84       7.3959      1.25942
     85       7.5094      0.36347
     86       7.5094      0.36346
     87       7.5094      0.36346
     88       7.5094      0.36344
     89       7.5537      0.13091
     90       7.5537      0.13090
     91       7.5537      0.13089
     92       7.5537      0.13088
     93       7.5786      0.04291
     94       7.5786      0.04291
     95       7.5786      0.04290
     96       7.5786      0.04290
     97       7.6486     -0.06607
     98       7.6486     -0.06607
     99       7.6486     -0.06607
    100       7.6487     -0.06608
    101       7.6814     -0.07026
    102       7.6814     -0.07025
    103       7.6815     -0.07025
    104       7.6831     -0.07001

 k-point    16 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4672      2.00000
      2     -27.4672      2.00000
      3     -27.4317      2.00000
      4     -27.4317      2.00000
      5     -27.4162      2.00000
      6     -27.4162      2.00000
      7     -27.4028      2.00000
      8     -27.4028      2.00000
      9     -10.9406      2.00000
     10     -10.9406      2.00000
     11     -10.7777      2.00000
     12     -10.7777      2.00000
     13     -10.7041      2.00000
     14     -10.7041      2.00000
     15     -10.4695      2.00000
     16     -10.4695      2.00000
     17     -10.3002      2.00000
     18     -10.3002      2.00000
     19     -10.2558      2.00000
     20     -10.2557      2.00000
     21     -10.2130      2.00000
     22     -10.2130      2.00000
     23     -10.1847      2.00000
     24     -10.1847      2.00000
     25     -10.1349      2.00000
     26     -10.1349      2.00000
     27     -10.1303      2.00000
     28     -10.1303      2.00000
     29     -10.1095      2.00000
     30     -10.1095      2.00000
     31     -10.0830      2.00000
     32     -10.0830      2.00000
     33      -6.1310      2.00000
     34      -6.1310      2.00000
     35      -5.3371      2.00000
     36      -5.3371      2.00000
     37      -5.1081      2.00000
     38      -5.1081      2.00000
     39      -4.9120      2.00000
     40      -4.9120      2.00000
     41      -4.7435      2.00000
     42      -4.7435      2.00000
     43      -4.5401      2.00000
     44      -4.5401      2.00000
     45       1.8811      2.00000
     46       1.8811      2.00000
     47       2.5097      2.00000
     48       2.5097      2.00000
     49       2.9051      2.00000
     50       2.9051      2.00000
     51       3.1653      2.00000
     52       3.1653      2.00000
     53       3.1716      2.00000
     54       3.1716      2.00000
     55       3.5823      2.00000
     56       3.5823      2.00000
     57       3.6234      2.00000
     58       3.6234      2.00000
     59       3.7077      2.00000
     60       3.7077      2.00000
     61       3.8554      2.00000
     62       3.8554      2.00000
     63       4.0399      2.00000
     64       4.0399      2.00000
     65       4.3506      2.00000
     66       4.3506      2.00000
     67       4.3755      2.00000
     68       4.3755      2.00000
     69       4.5289      2.00000
     70       4.5289      2.00000
     71       4.7233      2.00000
     72       4.7233      2.00000
     73       4.9114      2.00000
     74       4.9114      2.00000
     75       5.3021      2.00000
     76       5.3021      2.00000
     77       5.3681      2.00000
     78       5.3681      2.00000
     79       5.5782      2.00000
     80       5.5782      2.00000
     81       6.8412      2.00028
     82       6.8412      2.00028
     83       7.3778      1.40188
     84       7.3778      1.40186
     85       7.4407      0.88359
     86       7.4407      0.88355
     87       7.5099      0.36007
     88       7.5099      0.36007
     89       7.5547      0.12649
     90       7.5547      0.12648
     91       7.5723      0.06223
     92       7.5723      0.06223
     93       7.5909      0.00998
     94       7.5909      0.00997
     95       7.6025     -0.01470
     96       7.6025     -0.01470
     97       7.6138     -0.03379
     98       7.6138     -0.03379
     99       7.6207     -0.04319
    100       7.6207     -0.04319
    101       7.6251     -0.04834
    102       7.6251     -0.04835
    103       7.6729     -0.07091
    104       7.6729     -0.07091

 k-point    17 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4626      2.00000
      2     -27.4626      2.00000
      3     -27.4278      2.00000
      4     -27.4278      2.00000
      5     -27.4121      2.00000
      6     -27.4121      2.00000
      7     -27.3995      2.00000
      8     -27.3995      2.00000
      9     -10.8951      2.00000
     10     -10.8951      2.00000
     11     -10.7394      2.00000
     12     -10.7394      2.00000
     13     -10.6861      2.00000
     14     -10.6860      2.00000
     15     -10.4735      2.00000
     16     -10.4735      2.00000
     17     -10.3572      2.00000
     18     -10.3572      2.00000
     19     -10.3074      2.00000
     20     -10.3074      2.00000
     21     -10.2375      2.00000
     22     -10.2375      2.00000
     23     -10.2130      2.00000
     24     -10.2130      2.00000
     25     -10.1923      2.00000
     26     -10.1923      2.00000
     27     -10.1812      2.00000
     28     -10.1812      2.00000
     29     -10.1475      2.00000
     30     -10.1475      2.00000
     31     -10.1167      2.00000
     32     -10.1166      2.00000
     33      -5.9569      2.00000
     34      -5.9569      2.00000
     35      -5.2595      2.00000
     36      -5.2595      2.00000
     37      -5.0587      2.00000
     38      -5.0587      2.00000
     39      -4.9573      2.00000
     40      -4.9573      2.00000
     41      -4.8419      2.00000
     42      -4.8419      2.00000
     43      -4.6226      2.00000
     44      -4.6226      2.00000
     45       2.0978      2.00000
     46       2.0978      2.00000
     47       2.4720      2.00000
     48       2.4720      2.00000
     49       2.9438      2.00000
     50       2.9438      2.00000
     51       3.1033      2.00000
     52       3.1033      2.00000
     53       3.2868      2.00000
     54       3.2868      2.00000
     55       3.3992      2.00000
     56       3.3992      2.00000
     57       3.5582      2.00000
     58       3.5582      2.00000
     59       3.6841      2.00000
     60       3.6841      2.00000
     61       4.0064      2.00000
     62       4.0064      2.00000
     63       4.0150      2.00000
     64       4.0150      2.00000
     65       4.1110      2.00000
     66       4.1110      2.00000
     67       4.4077      2.00000
     68       4.4077      2.00000
     69       4.5259      2.00000
     70       4.5259      2.00000
     71       4.6333      2.00000
     72       4.6333      2.00000
     73       4.9211      2.00000
     74       4.9211      2.00000
     75       5.0377      2.00000
     76       5.0377      2.00000
     77       5.4670      2.00000
     78       5.4670      2.00000
     79       5.5650      2.00000
     80       5.5650      2.00000
     81       7.0007      2.01023
     82       7.0007      2.01023
     83       7.4090      1.15112
     84       7.4090      1.15110
     85       7.4569      0.74933
     86       7.4569      0.74933
     87       7.4930      0.47314
     88       7.4930      0.47314
     89       7.5500      0.14646
     90       7.5500      0.14646
     91       7.5583      0.11218
     92       7.5583      0.11218
     93       7.5889      0.01493
     94       7.5889      0.01493
     95       7.5969     -0.00355
     96       7.5969     -0.00355
     97       7.6009     -0.01155
     98       7.6009     -0.01155
     99       7.6188     -0.04070
    100       7.6188     -0.04070
    101       7.6267     -0.05002
    102       7.6267     -0.05002
    103       7.6695     -0.07087
    104       7.6695     -0.07087

 k-point    18 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4512      2.00000
      2     -27.4512      2.00000
      3     -27.4184      2.00000
      4     -27.4184      2.00000
      5     -27.4019      2.00000
      6     -27.4019      2.00000
      7     -27.3921      2.00000
      8     -27.3921      2.00000
      9     -10.7761      2.00000
     10     -10.7761      2.00000
     11     -10.7229      2.00000
     12     -10.7229      2.00000
     13     -10.6520      2.00000
     14     -10.6520      2.00000
     15     -10.5743      2.00000
     16     -10.5743      2.00000
     17     -10.4939      2.00000
     18     -10.4939      2.00000
     19     -10.4603      2.00000
     20     -10.4603      2.00000
     21     -10.3456      2.00000
     22     -10.3456      2.00000
     23     -10.3097      2.00000
     24     -10.3097      2.00000
     25     -10.2360      2.00000
     26     -10.2360      2.00000
     27     -10.2028      2.00000
     28     -10.2028      2.00000
     29     -10.1809      2.00000
     30     -10.1809      2.00000
     31     -10.1007      2.00000
     32     -10.1007      2.00000
     33      -5.5806      2.00000
     34      -5.5806      2.00000
     35      -5.2474      2.00000
     36      -5.2474      2.00000
     37      -5.1024      2.00000
     38      -5.1024      2.00000
     39      -5.0004      2.00000
     40      -5.0004      2.00000
     41      -4.8489      2.00000
     42      -4.8489      2.00000
     43      -4.7979      2.00000
     44      -4.7979      2.00000
     45       2.4268      2.00000
     46       2.4268      2.00000
     47       2.6367      2.00000
     48       2.6367      2.00000
     49       2.8262      2.00000
     50       2.8262      2.00000
     51       2.9003      2.00000
     52       2.9003      2.00000
     53       3.1213      2.00000
     54       3.1213      2.00000
     55       3.3147      2.00000
     56       3.3147      2.00000
     57       3.5385      2.00000
     58       3.5385      2.00000
     59       3.8014      2.00000
     60       3.8015      2.00000
     61       3.8833      2.00000
     62       3.8833      2.00000
     63       3.9431      2.00000
     64       3.9431      2.00000
     65       4.2019      2.00000
     66       4.2019      2.00000
     67       4.3774      2.00000
     68       4.3774      2.00000
     69       4.4670      2.00000
     70       4.4670      2.00000
     71       4.6373      2.00000
     72       4.6373      2.00000
     73       4.6658      2.00000
     74       4.6658      2.00000
     75       5.0320      2.00000
     76       5.0320      2.00000
     77       5.2405      2.00000
     78       5.2405      2.00000
     79       5.5062      2.00000
     80       5.5062      2.00000
     81       7.2792      1.94531
     82       7.2792      1.94530
     83       7.4496      0.80928
     84       7.4496      0.80927
     85       7.4777      0.58529
     86       7.4777      0.58528
     87       7.4956      0.45529
     88       7.4956      0.45528
     89       7.5209      0.29380
     90       7.5209      0.29380
     91       7.5407      0.18880
     92       7.5407      0.18879
     93       7.5682      0.07571
     94       7.5682      0.07570
     95       7.5698      0.07048
     96       7.5698      0.07048
     97       7.6119     -0.03100
     98       7.6119     -0.03100
     99       7.6310     -0.05424
    100       7.6310     -0.05424
    101       7.6405     -0.06160
    102       7.6405     -0.06160
    103       7.6726     -0.07091
    104       7.6726     -0.07091

 k-point    19 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4398      2.00000
      2     -27.4398      2.00000
      3     -27.4088      2.00000
      4     -27.4088      2.00000
      5     -27.3908      2.00000
      6     -27.3908      2.00000
      7     -27.3852      2.00000
      8     -27.3852      2.00000
      9     -10.9322      2.00000
     10     -10.9322      2.00000
     11     -10.7119      2.00000
     12     -10.7119      2.00000
     13     -10.6892      2.00000
     14     -10.6892      2.00000
     15     -10.6334      2.00000
     16     -10.6334      2.00000
     17     -10.5519      2.00000
     18     -10.5519      2.00000
     19     -10.4812      2.00000
     20     -10.4812      2.00000
     21     -10.4287      2.00000
     22     -10.4287      2.00000
     23     -10.3312      2.00000
     24     -10.3312      2.00000
     25     -10.2359      2.00000
     26     -10.2359      2.00000
     27     -10.2121      2.00000
     28     -10.2121      2.00000
     29     -10.1783      2.00000
     30     -10.1783      2.00000
     31     -10.0844      2.00000
     32     -10.0844      2.00000
     33      -5.5805      2.00000
     34      -5.5805      2.00000
     35      -5.2468      2.00000
     36      -5.2468      2.00000
     37      -5.1272      2.00000
     38      -5.1272      2.00000
     39      -5.0442      2.00000
     40      -5.0442      2.00000
     41      -4.7770      2.00000
     42      -4.7770      2.00000
     43      -4.7492      2.00000
     44      -4.7492      2.00000
     45       2.4016      2.00000
     46       2.4016      2.00000
     47       2.5040      2.00000
     48       2.5040      2.00000
     49       2.6193      2.00000
     50       2.6193      2.00000
     51       2.9338      2.00000
     52       2.9338      2.00000
     53       3.0837      2.00000
     54       3.0837      2.00000
     55       3.3601      2.00000
     56       3.3601      2.00000
     57       3.6307      2.00000
     58       3.6307      2.00000
     59       3.7296      2.00000
     60       3.7296      2.00000
     61       3.9077      2.00000
     62       3.9077      2.00000
     63       4.0817      2.00000
     64       4.0817      2.00000
     65       4.1740      2.00000
     66       4.1740      2.00000
     67       4.3255      2.00000
     68       4.3255      2.00000
     69       4.4574      2.00000
     70       4.4574      2.00000
     71       4.7142      2.00000
     72       4.7142      2.00000
     73       4.7643      2.00000
     74       4.7643      2.00000
     75       4.9366      2.00000
     76       4.9366      2.00000
     77       4.9813      2.00000
     78       4.9813      2.00000
     79       5.3394      2.00000
     80       5.3394      2.00000
     81       7.4229      1.03400
     82       7.4229      1.03398
     83       7.4492      0.81318
     84       7.4492      0.81317
     85       7.4755      0.60173
     86       7.4756      0.60170
     87       7.4909      0.48816
     88       7.4909      0.48816
     89       7.5224      0.28546
     90       7.5224      0.28545
     91       7.5493      0.14951
     92       7.5493      0.14950
     93       7.5584      0.11171
     94       7.5584      0.11171
     95       7.5650      0.08724
     96       7.5650      0.08724
     97       7.6334     -0.05632
     98       7.6334     -0.05633
     99       7.6454     -0.06448
    100       7.6454     -0.06448
    101       7.6652     -0.07055
    102       7.6652     -0.07056
    103       7.6917     -0.06827
    104       7.6922     -0.06816

 k-point    20 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4350      2.00000
      2     -27.4350      2.00000
      3     -27.4047      2.00000
      4     -27.4046      2.00000
      5     -27.3852      2.00000
      6     -27.3852      2.00000
      7     -27.3834      2.00000
      8     -27.3834      2.00000
      9     -11.0233      2.00000
     10     -11.0233      2.00000
     11     -10.7755      2.00000
     12     -10.7755      2.00000
     13     -10.7605      2.00000
     14     -10.7605      2.00000
     15     -10.6033      2.00000
     16     -10.6033      2.00000
     17     -10.5679      2.00000
     18     -10.5679      2.00000
     19     -10.4330      2.00000
     20     -10.4330      2.00000
     21     -10.3851      2.00000
     22     -10.3851      2.00000
     23     -10.3203      2.00000
     24     -10.3203      2.00000
     25     -10.2965      2.00000
     26     -10.2965      2.00000
     27     -10.2028      2.00000
     28     -10.2028      2.00000
     29     -10.1728      2.00000
     30     -10.1728      2.00000
     31     -10.0777      2.00000
     32     -10.0777      2.00000
     33      -5.6859      2.00000
     34      -5.6859      2.00000
     35      -5.2667      2.00000
     36      -5.2667      2.00000
     37      -5.2303      2.00000
     38      -5.2303      2.00000
     39      -4.8193      2.00000
     40      -4.8193      2.00000
     41      -4.8020      2.00000
     42      -4.8019      2.00000
     43      -4.7143      2.00000
     44      -4.7143      2.00000
     45       2.2544      2.00000
     46       2.2544      2.00000
     47       2.4529      2.00000
     48       2.4529      2.00000
     49       2.6179      2.00000
     50       2.6179      2.00000
     51       2.7848      2.00000
     52       2.7848      2.00000
     53       3.0963      2.00000
     54       3.0963      2.00000
     55       3.5535      2.00000
     56       3.5535      2.00000
     57       3.5984      2.00000
     58       3.5984      2.00000
     59       3.7373      2.00000
     60       3.7373      2.00000
     61       3.9726      2.00000
     62       3.9726      2.00000
     63       4.0787      2.00000
     64       4.0787      2.00000
     65       4.2181      2.00000
     66       4.2181      2.00000
     67       4.3490      2.00000
     68       4.3490      2.00000
     69       4.4811      2.00000
     70       4.4811      2.00000
     71       4.5485      2.00000
     72       4.5485      2.00000
     73       4.8884      2.00000
     74       4.8884      2.00000
     75       4.8989      2.00000
     76       4.8989      2.00000
     77       5.0117      2.00000
     78       5.0117      2.00000
     79       5.2040      2.00000
     80       5.2040      2.00000
     81       7.4215      1.04586
     82       7.4215      1.04584
     83       7.4284      0.98779
     84       7.4284      0.98778
     85       7.4851      0.53034
     86       7.4851      0.53034
     87       7.5109      0.35382
     88       7.5109      0.35378
     89       7.5358      0.21306
     90       7.5358      0.21304
     91       7.5423      0.18126
     92       7.5423      0.18125
     93       7.5617      0.09930
     94       7.5617      0.09929
     95       7.5692      0.07243
     96       7.5692      0.07242
     97       7.6464     -0.06500
     98       7.6464     -0.06500
     99       7.6646     -0.07048
    100       7.6646     -0.07048
    101       7.6695     -0.07087
    102       7.6695     -0.07087
    103       7.7035     -0.06478
    104       7.7080     -0.06314

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4618      2.00000
      2     -27.4618      2.00000
      3     -27.4360      2.00000
      4     -27.4360      2.00000
      5     -27.4156      2.00000
      6     -27.4156      2.00000
      7     -27.4041      2.00000
      8     -27.4041      2.00000
      9     -10.8967      2.00000
     10     -10.8967      2.00000
     11     -10.7778      2.00000
     12     -10.7778      2.00000
     13     -10.6806      2.00000
     14     -10.6806      2.00000
     15     -10.4690      2.00000
     16     -10.4690      2.00000
     17     -10.3442      2.00000
     18     -10.3442      2.00000
     19     -10.2572      2.00000
     20     -10.2572      2.00000
     21     -10.2212      2.00000
     22     -10.2212      2.00000
     23     -10.1996      2.00000
     24     -10.1996      2.00000
     25     -10.1409      2.00000
     26     -10.1409      2.00000
     27     -10.1329      2.00000
     28     -10.1329      2.00000
     29     -10.1216      2.00000
     30     -10.1216      2.00000
     31     -10.0867      2.00000
     32     -10.0867      2.00000
     33      -5.9648      2.00000
     34      -5.9648      2.00000
     35      -5.3220      2.00000
     36      -5.3220      2.00000
     37      -5.1496      2.00000
     38      -5.1496      2.00000
     39      -5.0000      2.00000
     40      -5.0000      2.00000
     41      -4.7498      2.00000
     42      -4.7498      2.00000
     43      -4.5954      2.00000
     44      -4.5954      2.00000
     45       2.0283      2.00000
     46       2.0283      2.00000
     47       2.5802      2.00000
     48       2.5802      2.00000
     49       2.9866      2.00000
     50       2.9866      2.00000
     51       3.1569      2.00000
     52       3.1569      2.00000
     53       3.2817      2.00000
     54       3.2817      2.00000
     55       3.3110      2.00000
     56       3.3110      2.00000
     57       3.4860      2.00000
     58       3.4860      2.00000
     59       3.6264      2.00000
     60       3.6264      2.00000
     61       3.8752      2.00000
     62       3.8752      2.00000
     63       3.9345      2.00000
     64       3.9345      2.00000
     65       4.2657      2.00000
     66       4.2657      2.00000
     67       4.4994      2.00000
     68       4.4994      2.00000
     69       4.6847      2.00000
     70       4.6847      2.00000
     71       4.7026      2.00000
     72       4.7026      2.00000
     73       4.9384      2.00000
     74       4.9384      2.00000
     75       5.1702      2.00000
     76       5.1702      2.00000
     77       5.3065      2.00000
     78       5.3065      2.00000
     79       5.7079      2.00000
     80       5.7079      2.00000
     81       7.0056      2.01116
     82       7.0056      2.01116
     83       7.3825      1.36569
     84       7.3825      1.36566
     85       7.4466      0.83454
     86       7.4466      0.83449
     87       7.5040      0.39819
     88       7.5040      0.39818
     89       7.5420      0.18268
     90       7.5420      0.18267
     91       7.5672      0.07937
     92       7.5672      0.07936
     93       7.5819      0.03325
     94       7.5819      0.03324
     95       7.6049     -0.01923
     96       7.6049     -0.01924
     97       7.6170     -0.03834
     98       7.6170     -0.03834
     99       7.6224     -0.04523
    100       7.6224     -0.04523
    101       7.6361     -0.05850
    102       7.6361     -0.05850
    103       7.6744     -0.07087
    104       7.6744     -0.07087

 k-point    22 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4573      2.00000
      2     -27.4573      2.00000
      3     -27.4322      2.00000
      4     -27.4322      2.00000
      5     -27.4115      2.00000
      6     -27.4115      2.00000
      7     -27.4009      2.00000
      8     -27.4009      2.00000
      9     -10.8554      2.00000
     10     -10.8554      2.00000
     11     -10.7421      2.00000
     12     -10.7421      2.00000
     13     -10.6679      2.00000
     14     -10.6679      2.00000
     15     -10.4629      2.00000
     16     -10.4629      2.00000
     17     -10.3955      2.00000
     18     -10.3955      2.00000
     19     -10.3005      2.00000
     20     -10.3005      2.00000
     21     -10.2445      2.00000
     22     -10.2445      2.00000
     23     -10.2077      2.00000
     24     -10.2077      2.00000
     25     -10.2032      2.00000
     26     -10.2032      2.00000
     27     -10.1902      2.00000
     28     -10.1902      2.00000
     29     -10.1602      2.00000
     30     -10.1602      2.00000
     31     -10.1359      2.00000
     32     -10.1359      2.00000
     33      -5.8185      2.00000
     34      -5.8185      2.00000
     35      -5.2546      2.00000
     36      -5.2546      2.00000
     37      -5.1153      2.00000
     38      -5.1153      2.00000
     39      -4.9983      2.00000
     40      -4.9983      2.00000
     41      -4.8272      2.00000
     42      -4.8272      2.00000
     43      -4.6821      2.00000
     44      -4.6821      2.00000
     45       2.1661      2.00000
     46       2.1661      2.00000
     47       2.5289      2.00000
     48       2.5289      2.00000
     49       2.9761      2.00000
     50       2.9761      2.00000
     51       3.0698      2.00000
     52       3.0698      2.00000
     53       3.1615      2.00000
     54       3.1615      2.00000
     55       3.3917      2.00000
     56       3.3917      2.00000
     57       3.5439      2.00000
     58       3.5439      2.00000
     59       3.6061      2.00000
     60       3.6061      2.00000
     61       3.8419      2.00000
     62       3.8419      2.00000
     63       4.0113      2.00000
     64       4.0113      2.00000
     65       4.1633      2.00000
     66       4.1633      2.00000
     67       4.4864      2.00000
     68       4.4864      2.00000
     69       4.5926      2.00000
     70       4.5926      2.00000
     71       4.7777      2.00000
     72       4.7777      2.00000
     73       4.8612      2.00000
     74       4.8612      2.00000
     75       5.0542      2.00000
     76       5.0542      2.00000
     77       5.3685      2.00000
     78       5.3685      2.00000
     79       5.6405      2.00000
     80       5.6405      2.00000
     81       7.1213      2.05277
     82       7.1213      2.05277
     83       7.4080      1.15918
     84       7.4080      1.15917
     85       7.4710      0.63677
     86       7.4710      0.63675
     87       7.4886      0.50489
     88       7.4886      0.50489
     89       7.5374      0.20515
     90       7.5374      0.20513
     91       7.5599      0.10609
     92       7.5599      0.10608
     93       7.5777      0.04529
     94       7.5777      0.04529
     95       7.5959     -0.00122
     96       7.5959     -0.00122
     97       7.6092     -0.02661
     98       7.6092     -0.02661
     99       7.6276     -0.05090
    100       7.6276     -0.05090
    101       7.6388     -0.06050
    102       7.6388     -0.06050
    103       7.6663     -0.07067
    104       7.6663     -0.07067

 k-point    23 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4462      2.00000
      2     -27.4462      2.00000
      3     -27.4227      2.00000
      4     -27.4227      2.00000
      5     -27.4014      2.00000
      6     -27.4014      2.00000
      7     -27.3931      2.00000
      8     -27.3931      2.00000
      9     -10.7538      2.00000
     10     -10.7538      2.00000
     11     -10.7159      2.00000
     12     -10.7159      2.00000
     13     -10.6582      2.00000
     14     -10.6582      2.00000
     15     -10.5848      2.00000
     16     -10.5848      2.00000
     17     -10.4856      2.00000
     18     -10.4856      2.00000
     19     -10.4229      2.00000
     20     -10.4229      2.00000
     21     -10.3621      2.00000
     22     -10.3621      2.00000
     23     -10.3123      2.00000
     24     -10.3123      2.00000
     25     -10.2448      2.00000
     26     -10.2448      2.00000
     27     -10.2110      2.00000
     28     -10.2110      2.00000
     29     -10.1840      2.00000
     30     -10.1840      2.00000
     31     -10.1295      2.00000
     32     -10.1295      2.00000
     33      -5.5224      2.00000
     34      -5.5224      2.00000
     35      -5.2555      2.00000
     36      -5.2555      2.00000
     37      -5.0832      2.00000
     38      -5.0832      2.00000
     39      -4.9978      2.00000
     40      -4.9978      2.00000
     41      -4.8756      2.00000
     42      -4.8756      2.00000
     43      -4.8266      2.00000
     44      -4.8266      2.00000
     45       2.3849      2.00000
     46       2.3849      2.00000
     47       2.5059      2.00000
     48       2.5059      2.00000
     49       2.6904      2.00000
     50       2.6904      2.00000
     51       3.0124      2.00000
     52       3.0124      2.00000
     53       3.1736      2.00000
     54       3.1736      2.00000
     55       3.3501      2.00000
     56       3.3501      2.00000
     57       3.5423      2.00000
     58       3.5423      2.00000
     59       3.6724      2.00000
     60       3.6724      2.00000
     61       3.8516      2.00000
     62       3.8516      2.00000
     63       3.9220      2.00000
     64       3.9220      2.00000
     65       4.1782      2.00000
     66       4.1782      2.00000
     67       4.4566      2.00000
     68       4.4566      2.00000
     69       4.5255      2.00000
     70       4.5255      2.00000
     71       4.6970      2.00000
     72       4.6970      2.00000
     73       4.7738      2.00000
     74       4.7738      2.00000
     75       5.0517      2.00000
     76       5.0517      2.00000
     77       5.3088      2.00000
     78       5.3088      2.00000
     79       5.4998      2.00000
     80       5.4998      2.00000
     81       7.3076      1.83711
     82       7.3076      1.83710
     83       7.4291      0.98121
     84       7.4291      0.98120
     85       7.4760      0.59838
     86       7.4760      0.59837
     87       7.5158      0.32370
     88       7.5158      0.32370
     89       7.5269      0.25984
     90       7.5269      0.25983
     91       7.5451      0.16825
     92       7.5451      0.16824
     93       7.5627      0.09561
     94       7.5627      0.09560
     95       7.5863      0.02150
     96       7.5863      0.02150
     97       7.6090     -0.02623
     98       7.6090     -0.02623
     99       7.6325     -0.05558
    100       7.6325     -0.05558
    101       7.6519     -0.06740
    102       7.6519     -0.06740
    103       7.6602     -0.06977
    104       7.6603     -0.06979

 k-point    24 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4350      2.00000
      2     -27.4350      2.00000
      3     -27.4130      2.00000
      4     -27.4129      2.00000
      5     -27.3904      2.00000
      6     -27.3904      2.00000
      7     -27.3859      2.00000
      8     -27.3859      2.00000
      9     -10.9044      2.00000
     10     -10.9044      2.00000
     11     -10.7583      2.00000
     12     -10.7583      2.00000
     13     -10.7165      2.00000
     14     -10.7165      2.00000
     15     -10.6049      2.00000
     16     -10.6049      2.00000
     17     -10.5301      2.00000
     18     -10.5301      2.00000
     19     -10.4761      2.00000
     20     -10.4761      2.00000
     21     -10.4182      2.00000
     22     -10.4182      2.00000
     23     -10.3062      2.00000
     24     -10.3062      2.00000
     25     -10.2501      2.00000
     26     -10.2501      2.00000
     27     -10.2215      2.00000
     28     -10.2215      2.00000
     29     -10.1721      2.00000
     30     -10.1721      2.00000
     31     -10.1166      2.00000
     32     -10.1166      2.00000
     33      -5.5197      2.00000
     34      -5.5197      2.00000
     35      -5.3062      2.00000
     36      -5.3062      2.00000
     37      -5.1512      2.00000
     38      -5.1512      2.00000
     39      -5.0002      2.00000
     40      -5.0002      2.00000
     41      -4.8158      2.00000
     42      -4.8158      2.00000
     43      -4.7155      2.00000
     44      -4.7155      2.00000
     45       2.2909      2.00000
     46       2.2909      2.00000
     47       2.4857      2.00000
     48       2.4857      2.00000
     49       2.7560      2.00000
     50       2.7560      2.00000
     51       2.8706      2.00000
     52       2.8706      2.00000
     53       3.0369      2.00000
     54       3.0369      2.00000
     55       3.3079      2.00000
     56       3.3079      2.00000
     57       3.4758      2.00000
     58       3.4758      2.00000
     59       3.6848      2.00000
     60       3.6848      2.00000
     61       3.9250      2.00000
     62       3.9250      2.00000
     63       3.9823      2.00000
     64       3.9823      2.00000
     65       4.2528      2.00000
     66       4.2528      2.00000
     67       4.3329      2.00000
     68       4.3329      2.00000
     69       4.5233      2.00000
     70       4.5233      2.00000
     71       4.7185      2.00000
     72       4.7185      2.00000
     73       4.8127      2.00000
     74       4.8127      2.00000
     75       4.9987      2.00000
     76       4.9987      2.00000
     77       5.1390      2.00000
     78       5.1390      2.00000
     79       5.4297      2.00000
     80       5.4297      2.00000
     81       7.3715      1.45006
     82       7.3715      1.45006
     83       7.4437      0.85854
     84       7.4437      0.85853
     85       7.4872      0.51498
     86       7.4872      0.51496
     87       7.5075      0.37531
     88       7.5075      0.37531
     89       7.5353      0.21555
     90       7.5353      0.21555
     91       7.5529      0.13387
     92       7.5530      0.13386
     93       7.5654      0.08551
     94       7.5654      0.08551
     95       7.5824      0.03203
     96       7.5824      0.03203
     97       7.6304     -0.05367
     98       7.6304     -0.05367
     99       7.6418     -0.06247
    100       7.6418     -0.06247
    101       7.6595     -0.06964
    102       7.6595     -0.06964
    103       7.6693     -0.07087
    104       7.6693     -0.07087

 k-point    25 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4305      2.00000
      2     -27.4305      2.00000
      3     -27.4088      2.00000
      4     -27.4088      2.00000
      5     -27.3850      2.00000
      6     -27.3850      2.00000
      7     -27.3839      2.00000
      8     -27.3839      2.00000
      9     -10.9901      2.00000
     10     -10.9901      2.00000
     11     -10.8273      2.00000
     12     -10.8273      2.00000
     13     -10.7650      2.00000
     14     -10.7650      2.00000
     15     -10.6365      2.00000
     16     -10.6365      2.00000
     17     -10.5075      2.00000
     18     -10.5075      2.00000
     19     -10.4376      2.00000
     20     -10.4376      2.00000
     21     -10.3886      2.00000
     22     -10.3886      2.00000
     23     -10.2929      2.00000
     24     -10.2929      2.00000
     25     -10.2716      2.00000
     26     -10.2716      2.00000
     27     -10.2272      2.00000
     28     -10.2272      2.00000
     29     -10.1685      2.00000
     30     -10.1685      2.00000
     31     -10.1093      2.00000
     32     -10.1093      2.00000
     33      -5.5985      2.00000
     34      -5.5985      2.00000
     35      -5.3405      2.00000
     36      -5.3405      2.00000
     37      -5.2426      2.00000
     38      -5.2426      2.00000
     39      -4.8921      2.00000
     40      -4.8921      2.00000
     41      -4.7366      2.00000
     42      -4.7366      2.00000
     43      -4.6969      2.00000
     44      -4.6969      2.00000
     45       2.3028      2.00000
     46       2.3028      2.00000
     47       2.4166      2.00000
     48       2.4166      2.00000
     49       2.6420      2.00000
     50       2.6420      2.00000
     51       2.8221      2.00000
     52       2.8221      2.00000
     53       3.0931      2.00000
     54       3.0931      2.00000
     55       3.2634      2.00000
     56       3.2634      2.00000
     57       3.4063      2.00000
     58       3.4063      2.00000
     59       3.7526      2.00000
     60       3.7526      2.00000
     61       3.9984      2.00000
     62       3.9984      2.00000
     63       4.0161      2.00000
     64       4.0161      2.00000
     65       4.2415      2.00000
     66       4.2415      2.00000
     67       4.3249      2.00000
     68       4.3249      2.00000
     69       4.5345      2.00000
     70       4.5345      2.00000
     71       4.6300      2.00000
     72       4.6300      2.00000
     73       4.8633      2.00000
     74       4.8633      2.00000
     75       4.9314      2.00000
     76       4.9314      2.00000
     77       5.2151      2.00000
     78       5.2151      2.00000
     79       5.3420      2.00000
     80       5.3420      2.00000
     81       7.3828      1.36387
     82       7.3828      1.36385
     83       7.4174      1.08046
     84       7.4174      1.08042
     85       7.5118      0.34876
     86       7.5118      0.34875
     87       7.5134      0.33875
     88       7.5134      0.33873
     89       7.5357      0.21354
     90       7.5357      0.21353
     91       7.5514      0.14030
     92       7.5514      0.14029
     93       7.5665      0.08184
     94       7.5665      0.08183
     95       7.5870      0.01963
     96       7.5870      0.01962
     97       7.6421     -0.06264
     98       7.6421     -0.06264
     99       7.6610     -0.06994
    100       7.6610     -0.06994
    101       7.6650     -0.07053
    102       7.6650     -0.07053
    103       7.6837     -0.06992
    104       7.6838     -0.06991

 k-point    26 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4507      2.00000
      2     -27.4507      2.00000
      3     -27.4470      2.00000
      4     -27.4470      2.00000
      5     -27.4139      2.00000
      6     -27.4139      2.00000
      7     -27.4065      2.00000
      8     -27.4065      2.00000
      9     -10.8552      2.00000
     10     -10.8552      2.00000
     11     -10.7716      2.00000
     12     -10.7716      2.00000
     13     -10.5919      2.00000
     14     -10.5919      2.00000
     15     -10.5446      2.00000
     16     -10.5446      2.00000
     17     -10.4123      2.00000
     18     -10.4123      2.00000
     19     -10.2388      2.00000
     20     -10.2388      2.00000
     21     -10.2250      2.00000
     22     -10.2250      2.00000
     23     -10.1732      2.00000
     24     -10.1732      2.00000
     25     -10.1725      2.00000
     26     -10.1725      2.00000
     27     -10.1566      2.00000
     28     -10.1566      2.00000
     29     -10.1182      2.00000
     30     -10.1182      2.00000
     31     -10.0935      2.00000
     32     -10.0935      2.00000
     33      -5.6410      2.00000
     34      -5.6410      2.00000
     35      -5.5131      2.00000
     36      -5.5131      2.00000
     37      -5.1682      2.00000
     38      -5.1682      2.00000
     39      -5.0528      2.00000
     40      -5.0528      2.00000
     41      -4.7759      2.00000
     42      -4.7759      2.00000
     43      -4.6409      2.00000
     44      -4.6409      2.00000
     45       2.3411      2.00000
     46       2.3411      2.00000
     47       2.5118      2.00000
     48       2.5118      2.00000
     49       2.8196      2.00000
     50       2.8196      2.00000
     51       3.2546      2.00000
     52       3.2546      2.00000
     53       3.3324      2.00000
     54       3.3324      2.00000
     55       3.3571      2.00000
     56       3.3571      2.00000
     57       3.4188      2.00000
     58       3.4188      2.00000
     59       3.5769      2.00000
     60       3.5769      2.00000
     61       3.7732      2.00000
     62       3.7732      2.00000
     63       3.8738      2.00000
     64       3.8738      2.00000
     65       4.2154      2.00000
     66       4.2154      2.00000
     67       4.2577      2.00000
     68       4.2577      2.00000
     69       4.6731      2.00000
     70       4.6731      2.00000
     71       4.7905      2.00000
     72       4.7905      2.00000
     73       5.0451      2.00000
     74       5.0451      2.00000
     75       5.2959      2.00000
     76       5.2959      2.00000
     77       5.4148      2.00000
     78       5.4148      2.00000
     79       5.5480      2.00000
     80       5.5480      2.00000
     81       7.1972      2.06894
     82       7.1972      2.06893
     83       7.3731      1.43790
     84       7.3731      1.43789
     85       7.4861      0.52286
     86       7.4861      0.52286
     87       7.4875      0.51255
     88       7.4875      0.51255
     89       7.5145      0.33194
     90       7.5145      0.33193
     91       7.5385      0.19981
     92       7.5385      0.19981
     93       7.6000     -0.00989
     94       7.6000     -0.00989
     95       7.6013     -0.01237
     96       7.6013     -0.01237
     97       7.6187     -0.04068
     98       7.6187     -0.04068
     99       7.6196     -0.04182
    100       7.6196     -0.04183
    101       7.6430     -0.06315
    102       7.6430     -0.06315
    103       7.6884     -0.06905
    104       7.6884     -0.06905

 k-point    27 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4465      2.00000
      2     -27.4465      2.00000
      3     -27.4430      2.00000
      4     -27.4430      2.00000
      5     -27.4099      2.00000
      6     -27.4099      2.00000
      7     -27.4032      2.00000
      8     -27.4032      2.00000
      9     -10.8166      2.00000
     10     -10.8166      2.00000
     11     -10.7427      2.00000
     12     -10.7427      2.00000
     13     -10.5838      2.00000
     14     -10.5838      2.00000
     15     -10.5572      2.00000
     16     -10.5572      2.00000
     17     -10.4020      2.00000
     18     -10.4020      2.00000
     19     -10.2806      2.00000
     20     -10.2806      2.00000
     21     -10.2499      2.00000
     22     -10.2499      2.00000
     23     -10.2364      2.00000
     24     -10.2364      2.00000
     25     -10.2061      2.00000
     26     -10.2061      2.00000
     27     -10.1803      2.00000
     28     -10.1803      2.00000
     29     -10.1699      2.00000
     30     -10.1699      2.00000
     31     -10.1597      2.00000
     32     -10.1597      2.00000
     33      -5.5616      2.00000
     34      -5.5616      2.00000
     35      -5.4218      2.00000
     36      -5.4218      2.00000
     37      -5.1090      2.00000
     38      -5.1090      2.00000
     39      -5.0299      2.00000
     40      -5.0299      2.00000
     41      -4.8525      2.00000
     42      -4.8525      2.00000
     43      -4.7205      2.00000
     44      -4.7205      2.00000
     45       2.3256      2.00000
     46       2.3256      2.00000
     47       2.5077      2.00000
     48       2.5077      2.00000
     49       2.7984      2.00000
     50       2.7984      2.00000
     51       3.0628      2.00000
     52       3.0628      2.00000
     53       3.3000      2.00000
     54       3.3000      2.00000
     55       3.4145      2.00000
     56       3.4145      2.00000
     57       3.4339      2.00000
     58       3.4339      2.00000
     59       3.5792      2.00000
     60       3.5792      2.00000
     61       3.8674      2.00000
     62       3.8674      2.00000
     63       3.8775      2.00000
     64       3.8775      2.00000
     65       4.0167      2.00000
     66       4.0167      2.00000
     67       4.5070      2.00000
     68       4.5070      2.00000
     69       4.8053      2.00000
     70       4.8053      2.00000
     71       4.8680      2.00000
     72       4.8680      2.00000
     73       4.8761      2.00000
     74       4.8761      2.00000
     75       5.0473      2.00000
     76       5.0473      2.00000
     77       5.3484      2.00000
     78       5.3484      2.00000
     79       5.6156      2.00000
     80       5.6156      2.00000
     81       7.2518      2.01389
     82       7.2518      2.01389
     83       7.4137      1.11204
     84       7.4137      1.11203
     85       7.4820      0.55280
     86       7.4820      0.55279
     87       7.4898      0.49607
     88       7.4898      0.49607
     89       7.5148      0.32974
     90       7.5148      0.32973
     91       7.5422      0.18185
     92       7.5422      0.18185
     93       7.5836      0.02855
     94       7.5836      0.02855
     95       7.6027     -0.01505
     96       7.6027     -0.01505
     97       7.6199     -0.04217
     98       7.6199     -0.04217
     99       7.6213     -0.04397
    100       7.6213     -0.04397
    101       7.6428     -0.06302
    102       7.6428     -0.06302
    103       7.6658     -0.07062
    104       7.6658     -0.07062

 k-point    28 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4356      2.00000
      2     -27.4356      2.00000
      3     -27.4329      2.00000
      4     -27.4329      2.00000
      5     -27.4000      2.00000
      6     -27.4000      2.00000
      7     -27.3949      2.00000
      8     -27.3949      2.00000
      9     -10.7252      2.00000
     10     -10.7252      2.00000
     11     -10.7126      2.00000
     12     -10.7126      2.00000
     13     -10.6465      2.00000
     14     -10.6465      2.00000
     15     -10.6285      2.00000
     16     -10.6285      2.00000
     17     -10.4166      2.00000
     18     -10.4166      2.00000
     19     -10.4068      2.00000
     20     -10.4068      2.00000
     21     -10.3591      2.00000
     22     -10.3591      2.00000
     23     -10.3543      2.00000
     24     -10.3543      2.00000
     25     -10.2669      2.00000
     26     -10.2669      2.00000
     27     -10.2261      2.00000
     28     -10.2261      2.00000
     29     -10.1819      2.00000
     30     -10.1819      2.00000
     31     -10.1499      2.00000
     32     -10.1499      2.00000
     33      -5.4422      2.00000
     34      -5.4422      2.00000
     35      -5.2844      2.00000
     36      -5.2844      2.00000
     37      -5.0645      2.00000
     38      -5.0645      2.00000
     39      -4.9889      2.00000
     40      -4.9889      2.00000
     41      -4.9033      2.00000
     42      -4.9033      2.00000
     43      -4.8610      2.00000
     44      -4.8610      2.00000
     45       2.3008      2.00000
     46       2.3008      2.00000
     47       2.4459      2.00000
     48       2.4459      2.00000
     49       2.6699      2.00000
     50       2.6699      2.00000
     51       3.0080      2.00000
     52       3.0080      2.00000
     53       3.1689      2.00000
     54       3.1689      2.00000
     55       3.3812      2.00000
     56       3.3812      2.00000
     57       3.4894      2.00000
     58       3.4894      2.00000
     59       3.6443      2.00000
     60       3.6443      2.00000
     61       3.8305      2.00000
     62       3.8305      2.00000
     63       3.8908      2.00000
     64       3.8908      2.00000
     65       4.1850      2.00000
     66       4.1850      2.00000
     67       4.5173      2.00000
     68       4.5173      2.00000
     69       4.6011      2.00000
     70       4.6011      2.00000
     71       4.8441      2.00000
     72       4.8441      2.00000
     73       4.9080      2.00000
     74       4.9080      2.00000
     75       4.9790      2.00000
     76       4.9790      2.00000
     77       5.1780      2.00000
     78       5.1780      2.00000
     79       5.6375      2.00000
     80       5.6375      2.00000
     81       7.3155      1.79975
     82       7.3155      1.79974
     83       7.4623      0.70568
     84       7.4623      0.70568
     85       7.4674      0.66525
     86       7.4674      0.66525
     87       7.4938      0.46756
     88       7.4938      0.46756
     89       7.5459      0.16463
     90       7.5459      0.16463
     91       7.5468      0.16068
     92       7.5468      0.16068
     93       7.5697      0.07071
     94       7.5697      0.07071
     95       7.6049     -0.01919
     96       7.6049     -0.01919
     97       7.6108     -0.02915
     98       7.6108     -0.02915
     99       7.6153     -0.03599
    100       7.6153     -0.03599
    101       7.6482     -0.06588
    102       7.6482     -0.06588
    103       7.6500     -0.06667
    104       7.6500     -0.06667

 k-point    29 :       0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4247      2.00000
      2     -27.4247      2.00000
      3     -27.4232      2.00000
      4     -27.4232      2.00000
      5     -27.3899      2.00000
      6     -27.3899      2.00000
      7     -27.3869      2.00000
      8     -27.3869      2.00000
      9     -10.8501      2.00000
     10     -10.8501      2.00000
     11     -10.8282      2.00000
     12     -10.8282      2.00000
     13     -10.6846      2.00000
     14     -10.6846      2.00000
     15     -10.6693      2.00000
     16     -10.6693      2.00000
     17     -10.4919      2.00000
     18     -10.4919      2.00000
     19     -10.4559      2.00000
     20     -10.4559      2.00000
     21     -10.3494      2.00000
     22     -10.3494      2.00000
     23     -10.3383      2.00000
     24     -10.3383      2.00000
     25     -10.2586      2.00000
     26     -10.2586      2.00000
     27     -10.2434      2.00000
     28     -10.2434      2.00000
     29     -10.1634      2.00000
     30     -10.1633      2.00000
     31     -10.1467      2.00000
     32     -10.1467      2.00000
     33      -5.4316      2.00000
     34      -5.4316      2.00000
     35      -5.3742      2.00000
     36      -5.3742      2.00000
     37      -5.1090      2.00000
     38      -5.1090      2.00000
     39      -5.0859      2.00000
     40      -5.0859      2.00000
     41      -4.7603      2.00000
     42      -4.7603      2.00000
     43      -4.7313      2.00000
     44      -4.7313      2.00000
     45       2.3520      2.00000
     46       2.3520      2.00000
     47       2.3572      2.00000
     48       2.3572      2.00000
     49       2.5865      2.00000
     50       2.5865      2.00000
     51       2.9545      2.00000
     52       2.9545      2.00000
     53       3.1421      2.00000
     54       3.1421      2.00000
     55       3.2625      2.00000
     56       3.2625      2.00000
     57       3.3580      2.00000
     58       3.3580      2.00000
     59       3.6381      2.00000
     60       3.6381      2.00000
     61       3.9066      2.00000
     62       3.9066      2.00000
     63       3.9225      2.00000
     64       3.9225      2.00000
     65       4.3131      2.00000
     66       4.3131      2.00000
     67       4.4337      2.00000
     68       4.4337      2.00000
     69       4.4546      2.00000
     70       4.4546      2.00000
     71       4.6655      2.00000
     72       4.6655      2.00000
     73       4.9472      2.00000
     74       4.9472      2.00000
     75       4.9606      2.00000
     76       4.9606      2.00000
     77       5.2423      2.00000
     78       5.2423      2.00000
     79       5.6053      2.00000
     80       5.6053      2.00000
     81       7.3383      1.67454
     82       7.3383      1.67453
     83       7.4437      0.85887
     84       7.4437      0.85886
     85       7.5013      0.41596
     86       7.5013      0.41596
     87       7.5049      0.39241
     88       7.5049      0.39240
     89       7.5488      0.15166
     90       7.5488      0.15166
     91       7.5546      0.12692
     92       7.5546      0.12692
     93       7.5785      0.04303
     94       7.5785      0.04302
     95       7.5844      0.02653
     96       7.5844      0.02653
     97       7.6277     -0.05101
     98       7.6277     -0.05102
     99       7.6309     -0.05417
    100       7.6310     -0.05422
    101       7.6611     -0.06995
    102       7.6613     -0.06998
    103       7.6707     -0.07091
    104       7.6749     -0.07085

 k-point    30 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4196      2.00000
      2     -27.4196      2.00000
      3     -27.4196      2.00000
      4     -27.4196      2.00000
      5     -27.3846      2.00000
      6     -27.3846      2.00000
      7     -27.3846      2.00000
      8     -27.3846      2.00000
      9     -10.9141      2.00000
     10     -10.9141      2.00000
     11     -10.9141      2.00000
     12     -10.9141      2.00000
     13     -10.7218      2.00000
     14     -10.7218      2.00000
     15     -10.7218      2.00000
     16     -10.7218      2.00000
     17     -10.4449      2.00000
     18     -10.4449      2.00000
     19     -10.4449      2.00000
     20     -10.4449      2.00000
     21     -10.3265      2.00000
     22     -10.3264      2.00000
     23     -10.3264      2.00000
     24     -10.3264      2.00000
     25     -10.2540      2.00000
     26     -10.2540      2.00000
     27     -10.2540      2.00000
     28     -10.2540      2.00000
     29     -10.1516      2.00000
     30     -10.1516      2.00000
     31     -10.1516      2.00000
     32     -10.1516      2.00000
     33      -5.4567      2.00000
     34      -5.4567      2.00000
     35      -5.4567      2.00000
     36      -5.4567      2.00000
     37      -5.1223      2.00000
     38      -5.1223      2.00000
     39      -5.1223      2.00000
     40      -5.1223      2.00000
     41      -4.6689      2.00000
     42      -4.6689      2.00000
     43      -4.6689      2.00000
     44      -4.6689      2.00000
     45       2.3330      2.00000
     46       2.3330      2.00000
     47       2.3330      2.00000
     48       2.3330      2.00000
     49       2.8544      2.00000
     50       2.8544      2.00000
     51       2.8544      2.00000
     52       2.8544      2.00000
     53       2.9829      2.00000
     54       2.9829      2.00000
     55       2.9829      2.00000
     56       2.9829      2.00000
     57       3.5559      2.00000
     58       3.5559      2.00000
     59       3.5559      2.00000
     60       3.5559      2.00000
     61       3.9725      2.00000
     62       3.9725      2.00000
     63       3.9725      2.00000
     64       3.9725      2.00000
     65       4.2191      2.00000
     66       4.2191      2.00000
     67       4.2191      2.00000
     68       4.2192      2.00000
     69       4.6314      2.00000
     70       4.6314      2.00000
     71       4.6314      2.00000
     72       4.6314      2.00000
     73       4.9095      2.00000
     74       4.9095      2.00000
     75       4.9095      2.00000
     76       4.9095      2.00000
     77       5.4670      2.00000
     78       5.4671      2.00000
     79       5.4671      2.00000
     80       5.4671      2.00000
     81       7.3898      1.30837
     82       7.3898      1.30836
     83       7.3898      1.30834
     84       7.3898      1.30832
     85       7.5130      0.34072
     86       7.5131      0.34071
     87       7.5131      0.34071
     88       7.5131      0.34069
     89       7.5495      0.14841
     90       7.5495      0.14841
     91       7.5495      0.14840
     92       7.5495      0.14839
     93       7.5810      0.03593
     94       7.5810      0.03593
     95       7.5810      0.03592
     96       7.5810      0.03592
     97       7.6484     -0.06595
     98       7.6484     -0.06595
     99       7.6484     -0.06595
    100       7.6484     -0.06595
    101       7.6819     -0.07019
    102       7.6820     -0.07018
    103       7.6820     -0.07018
    104       7.6820     -0.07018


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


 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
 23.268 -17.214   0.022   0.002  -0.000  -0.013  -0.002   0.000
-17.214   8.629  -0.011  -0.001   0.000   0.008   0.001  -0.000
  0.022  -0.011  12.065   0.000   0.000  -5.956  -0.001  -0.000
  0.002  -0.001   0.000  12.070  -0.000  -0.001  -5.963   0.000
 -0.000   0.000   0.000  -0.000  12.076  -0.000   0.000  -5.964
 -0.013   0.008  -5.956  -0.001  -0.000  14.237   0.001  -0.000
 -0.002   0.001  -0.001  -5.963   0.000   0.001  14.248   0.000
  0.000  -0.000  -0.000   0.000  -5.964  -0.000   0.000  14.246
  0.000  -0.000  -0.000  -0.000   0.007   0.000  -0.000  -0.004
 -0.000   0.000  -0.000   0.008  -0.000  -0.000  -0.004  -0.000
  0.001   0.000  -0.003   0.003   0.000   0.002  -0.001   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.004  -0.001  -0.006  -0.000  -0.000   0.003   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.015  -0.000   0.000   0.008
 -0.000  -0.000   0.000  -0.015   0.000   0.000   0.008   0.000
 -0.002  -0.001   0.007  -0.005  -0.000  -0.003   0.003  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000
 -0.007   0.002   0.012   0.000   0.000  -0.006  -0.000   0.000
 -0.002   0.001  -0.002   0.003  -0.000   0.001  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.006  -0.000   0.000  -0.002
 -0.000   0.000   0.002   0.000   0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004  -0.000   0.001  -0.004   0.000
  0.000   0.000   0.000   0.000   0.002  -0.000  -0.000  -0.001
  0.002  -0.001   0.001  -0.002   0.000  -0.000   0.002  -0.000
 -0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.001
 -0.002   0.001  -0.001   0.003  -0.000   0.001  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.006  -0.000   0.000  -0.002
 -0.000   0.000   0.002   0.000   0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004  -0.000   0.001  -0.004   0.000
  0.000   0.000   0.000   0.000   0.002  -0.000  -0.000  -0.001
  0.002  -0.001   0.001  -0.002   0.000  -0.000   0.002  -0.000
  0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.962  -0.107   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.001
 -0.107   0.632  -0.001  -0.001   0.000   0.001   0.001   0.000   0.000   0.033   0.001   0.000   0.027  -0.000   0.006   0.001
  0.001  -0.001   2.027   0.002   0.000  -0.019  -0.002  -0.000  -0.000  -0.011   0.008  -0.000  -0.020  -0.000  -0.001   0.001
  0.000  -0.001   0.002   2.029   0.000  -0.002  -0.020   0.000  -0.000   0.006  -0.008  -0.000   0.014  -0.000  -0.001  -0.001
 -0.000   0.000   0.000   0.000   2.026  -0.000   0.000  -0.018  -0.032  -0.000   0.000   0.023   0.000  -0.005   0.000   0.000
 -0.000   0.001  -0.019  -0.002   0.000   0.008   0.001   0.000  -0.000   0.005  -0.004   0.000   0.007  -0.000   0.001  -0.001
  0.000   0.001  -0.002  -0.020   0.000   0.001   0.008   0.000  -0.000  -0.004   0.002  -0.000  -0.005  -0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000  -0.018   0.000   0.000   0.008   0.011   0.000  -0.000  -0.009   0.000   0.002  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.032  -0.000   0.000   0.011   0.424   0.000  -0.000   0.173   0.000   0.066   0.000  -0.000
 -0.002   0.033  -0.011   0.006  -0.000   0.005  -0.004   0.000   0.000   0.389  -0.084   0.000   0.081   0.000   0.060  -0.015
 -0.001   0.001   0.008  -0.008   0.000  -0.004   0.002  -0.000  -0.000  -0.084   0.435  -0.000  -0.001  -0.000  -0.015   0.065
 -0.000   0.000  -0.000   0.000   0.023  -0.000  -0.000  -0.009   0.173   0.000   0.000   0.425  -0.000   0.031   0.000  -0.000
  0.001   0.027  -0.020   0.014   0.000   0.007  -0.005   0.000   0.000   0.081  -0.001  -0.000   0.378   0.000   0.016   0.001
  0.000  -0.000  -0.000  -0.000  -0.005  -0.000   0.000   0.002   0.066   0.000  -0.000   0.031   0.000   0.011   0.000  -0.000
  0.000   0.006  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.060  -0.015   0.000   0.016   0.000   0.010  -0.003
  0.001   0.001   0.001  -0.001   0.000  -0.001   0.000   0.000  -0.000  -0.015   0.065  -0.000   0.001  -0.000  -0.003   0.010
  0.000   0.000   0.000   0.000   0.003   0.000  -0.000  -0.002   0.031   0.000  -0.000   0.067  -0.000   0.006   0.000   0.000
  0.001   0.004  -0.002   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.016   0.001   0.000   0.056  -0.000   0.003   0.000
  0.021  -0.213   0.001   0.091  -0.000  -0.015  -0.053  -0.000  -0.000  -0.011   0.345  -0.000   0.236   0.000  -0.000   0.055
  0.000  -0.000   0.000   0.000   0.160   0.000   0.000  -0.087  -0.121   0.000   0.000   0.087  -0.000  -0.017   0.000   0.000
  0.003   0.103   0.005  -0.054   0.000  -0.000   0.033   0.000   0.000   0.173   0.232   0.000   0.272   0.000   0.027   0.035
  0.009  -0.087  -0.081   0.008   0.000   0.042   0.000   0.000  -0.000   0.167  -0.394   0.000  -0.155   0.000   0.023  -0.062
  0.000   0.000   0.000   0.000   0.040   0.000   0.000  -0.013   0.235   0.000  -0.000   0.246   0.000   0.040   0.000   0.000
 -0.013   0.177   0.068   0.000  -0.000  -0.044  -0.011   0.000   0.000   0.123  -0.016  -0.000   0.157  -0.000   0.019  -0.002
 -0.000   0.000  -0.000   0.000  -0.043  -0.000  -0.000   0.012   0.225   0.000  -0.000   0.215   0.000   0.035   0.000  -0.000
 -0.023   0.236  -0.009  -0.111   0.000   0.018   0.059  -0.000  -0.000   0.045  -0.377   0.000  -0.307  -0.000   0.003  -0.061
  0.000  -0.000   0.000  -0.000  -0.196  -0.000  -0.000   0.099   0.178   0.000   0.000  -0.123   0.000   0.023  -0.000   0.000
 -0.002  -0.112  -0.003   0.069   0.000  -0.001  -0.038   0.000  -0.000  -0.214  -0.283  -0.000  -0.292   0.000  -0.032  -0.042
 -0.009   0.079   0.099  -0.012   0.000  -0.048   0.001  -0.000   0.000  -0.204   0.435   0.000   0.177  -0.000  -0.028   0.070
  0.000  -0.000   0.000   0.000  -0.043   0.000  -0.000   0.014  -0.263  -0.000   0.000  -0.290  -0.000  -0.045  -0.000   0.000
  0.014  -0.201  -0.088  -0.006   0.000   0.051   0.013  -0.000   0.000  -0.150   0.012   0.000  -0.172  -0.000  -0.023   0.001
  0.000  -0.000  -0.000   0.000   0.047   0.000  -0.000  -0.013  -0.268   0.000   0.000  -0.243   0.000  -0.041   0.000   0.000


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


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0658: real time      0.0658
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.6585: real time      0.6586
    STRESS:  cpu time      1.0788: real time      1.0790
    FORCOR:  cpu time      0.0070: real time      0.0070
    FORHAR:  cpu time      0.0020: real time      0.0020
    MIXING:  cpu time      0.0004: real time      0.0004
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   626.71516   626.71516   626.71516
  Ewald   -3475.92042 -3712.81793 -3626.61722    -0.00000    -0.00002    -0.00000
  Hartree   546.54850   444.70987   484.76616    -0.00000     0.00000    -0.00000
  E(xc)    -690.24184  -691.02284  -690.89933     0.00000     0.00000    -0.00000
  Local    -662.63364  -325.17271  -450.75587     0.00000     0.00001     0.00000
  n-local  1396.36585  1397.99230  1397.73132    -0.48715    -0.00048     0.00001
  augment  -371.04630  -369.03137  -368.33867    -0.00000    -0.00000     0.00000
  Kinetic  2630.53175  2629.06900  2627.65380     1.14951     0.00132     0.00025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.31906     0.44148     0.25535     0.00000     0.00000     0.00000
  in kB       1.11845     1.54758     0.89510     0.00000     0.00000     0.00000
  external pressure =        1.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      457.05
      direct lattice vectors                 reciprocal lattice vectors
     4.008109694  0.000000000  0.000000000     0.249494170 -0.000000000  0.000000000
     0.000000000  7.430498845  0.000000000    -0.000000000  0.134580466  0.000000000
     0.000000000  0.000000000 15.346530808     0.000000000  0.000000000  0.065161307

  length of vectors
     4.008109694  7.430498845 15.346530808     0.249494170  0.134580466  0.065161307


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.253E-13 -.312E+02 -.585E+01   -.860E-14 0.301E+02 0.581E+01   -.551E-17 0.110E+01 0.229E-01   -.367E-13 -.409E-02 -.805E-02
   0.709E-13 0.312E+02 0.585E+01   0.265E-13 -.301E+02 -.581E+01   0.383E-17 -.110E+01 -.229E-01   0.189E-13 0.409E-02 0.805E-02
   -.197E-13 -.312E+02 0.585E+01   0.316E-13 0.301E+02 -.581E+01   0.211E-16 0.110E+01 -.229E-01   -.142E-13 -.409E-02 0.805E-02
   0.293E-13 0.312E+02 -.585E+01   0.108E-13 -.301E+02 0.581E+01   0.101E-16 -.110E+01 0.229E-01   -.102E-13 0.409E-02 -.805E-02
   -.160E-13 -.136E+01 -.420E+01   0.108E-13 0.908E+00 0.391E+01   -.496E-17 0.428E+00 0.299E+00   0.317E-13 -.703E-03 0.687E-02
   0.292E-13 0.136E+01 0.420E+01   0.340E-13 -.908E+00 -.391E+01   -.223E-17 -.428E+00 -.299E+00   -.355E-13 0.703E-03 -.687E-02
   0.373E-13 -.136E+01 0.420E+01   0.132E-13 0.908E+00 -.391E+01   -.323E-17 0.428E+00 -.299E+00   -.388E-14 -.703E-03 -.687E-02
   0.577E-13 0.136E+01 -.420E+01   0.500E-13 -.908E+00 0.391E+01   -.291E-17 -.428E+00 0.299E+00   -.539E-14 0.703E-03 0.687E-02
   0.825E-15 0.462E+01 -.130E+02   0.320E-15 -.414E+01 0.133E+02   -.722E-18 -.462E+00 -.308E+00   -.703E-14 -.110E-02 -.375E-02
   -.151E-13 -.462E+01 0.130E+02   -.196E-13 0.414E+01 -.133E+02   0.351E-19 0.462E+00 0.308E+00   -.374E-14 0.110E-02 0.375E-02
   -.346E-14 0.462E+01 0.130E+02   -.232E-13 -.414E+01 -.133E+02   -.212E-17 -.462E+00 0.308E+00   -.297E-14 -.110E-02 0.375E-02
   -.373E-13 -.462E+01 -.130E+02   -.354E-14 0.414E+01 0.133E+02   -.526E-17 0.462E+00 -.308E+00   -.103E-13 0.110E-02 -.375E-02
   -.109E-13 0.163E+02 -.173E+00   -.354E-13 -.168E+02 0.658E+00   0.715E-18 0.475E+00 -.490E+00   0.150E-13 0.109E-02 0.832E-02
   -.254E-13 -.163E+02 0.173E+00   0.233E-14 0.168E+02 -.658E+00   -.236E-17 -.475E+00 0.490E+00   -.169E-13 -.109E-02 -.832E-02
   0.181E-14 0.163E+02 0.173E+00   -.161E-13 -.168E+02 -.658E+00   -.146E-17 0.475E+00 0.490E+00   0.214E-13 0.109E-02 -.832E-02
   -.102E-13 -.163E+02 -.173E+00   0.356E-14 0.168E+02 0.658E+00   0.221E-18 -.475E+00 -.490E+00   -.256E-13 -.109E-02 0.832E-02
   -.218E-15 -.223E+02 -.676E+01   0.255E-13 0.214E+02 0.609E+01   0.105E-17 0.950E+00 0.672E+00   0.812E-14 -.167E-04 -.633E-02
   0.104E-13 0.223E+02 0.676E+01   0.534E-14 -.214E+02 -.609E+01   0.283E-18 -.950E+00 -.672E+00   -.839E-14 0.166E-04 0.633E-02
   -.210E-13 -.223E+02 0.676E+01   -.335E-13 0.214E+02 -.609E+01   0.286E-17 0.950E+00 -.672E+00   0.108E-13 -.167E-04 0.633E-02
   -.131E-13 0.223E+02 -.676E+01   -.111E-13 -.214E+02 0.609E+01   -.340E-17 -.950E+00 0.672E+00   -.107E-13 0.166E-04 -.633E-02
 -----------------------------------------------------------------------------------------------
   0.905E-13 0.264E-02 -.186E-02   0.630E-13 -.178E-13 -.231E-13   0.608E-17 -.111E-15 0.111E-15   -.855E-13 0.393E-07 0.516E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.00203      1.91471      0.65540        -0.000000     -0.014058     -0.026492
      3.00608      5.51579     14.69113         0.000000      0.014058      0.026492
      1.00203      5.62996      7.01787        -0.000000     -0.014058      0.026492
      3.00608      1.80054      8.32866         0.000000      0.014058     -0.026492
      1.00203      0.99671     12.15108        -0.000000     -0.020070      0.016347
      3.00608      6.43378      3.19545         0.000000      0.020070     -0.016347
      1.00203      4.71196     10.86872        -0.000000     -0.020070     -0.016347
      3.00608      2.71853      4.47781         0.000000      0.020070      0.016347
      1.00203      1.10054      3.38765         0.000000      0.012924     -0.001811
      3.00608      6.32996     11.95888        -0.000000     -0.012924      0.001811
      1.00203      4.81579      4.28562         0.000000      0.012924      0.001811
      3.00608      2.61471     11.06091        -0.000000     -0.012924     -0.001811
      1.00203      2.74708      6.60636         0.000000      0.016109      0.003425
      3.00608      4.68341      8.74017        -0.000000     -0.016109     -0.003425
      1.00203      6.46233      1.06690         0.000000      0.016109     -0.003425
      3.00608      0.96817     14.27963        -0.000000     -0.016109      0.003425
      3.00608      3.63746      1.64334        -0.000000     -0.002327     -0.000467
      1.00203      3.79303     13.70320         0.000000      0.002327      0.000467
      3.00608      7.35271      6.02993        -0.000000     -0.002327      0.000467
      1.00203      0.07779      9.31660         0.000000      0.002327     -0.000467
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.002642     -0.001857


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -136.82053496 eV

  energy  without entropy=     -136.67800246  energy(sigma->0) =     -136.77302412
 
 d Force = 0.2808311E-03[ 0.232E-03, 0.329E-03]  d Energy = 0.1366624E-03 0.144E-03
 d Force =-0.2148365E+00[-0.216E+00,-0.213E+00]  d Ewald  = 0.2919265E+01-0.313E+01


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


    POTLOK:  cpu time      0.0108: real time      0.0108


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


 stress matrix after NEB project (eV)
      0.31906     -0.00000      0.00000
      0.00000      0.44148      0.00000
      0.00000      0.00000      0.25535
  FORCES: max atom, RMS     0.029991    0.020083
  FORCE total and by dimension    0.089815    0.026492
  Stress total and by dimension    0.601586    0.441481


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


    WAVPRE:  cpu time      0.0025: real time      0.0115
    FEWALD:  cpu time      0.0003: real time      0.0003
    GENKIN:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.2109: real time      0.2109
     LOOP+:  cpu time     24.9338: real time     25.0405


--------------------------------------- Iteration     11(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0077
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      2.5229: real time      2.5232
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0660: real time      0.0660
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.6027: real time      2.6034

 eigenvalue-minimisations  :  8088
 total energy-change (2. order) :-0.3763024E-03  (-0.2695945E-01)
 number of electron     168.0000020 magnetization 
 augmentation part      -19.4219297 magnetization 

 Broyden mixing:
  rms(total) = 0.29218E-01    rms(broyden)= 0.29209E-01
  rms(prec ) = 0.33748E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.27890657
  Ewald energy   TEWEN  =    -10812.45706080
  -Hartree energ DENC   =     -1475.97180688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.25496635
  PAW double counting   =     13367.00268998   -13142.89797081
  entropy T*S    EENTRO =        -0.15299413
  eigenvalues    EBANDS =      -722.18581051
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82091706 eV

  energy without entropy =     -136.66792292  energy(sigma->0) =     -136.76991901


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




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0170
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.1280: real time      3.1286
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0662: real time      0.0662
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2078: real time      3.2181

 eigenvalue-minimisations  : 10608
 total energy-change (2. order) :-0.3060502E-01  (-0.1551738E-01)
 number of electron     168.0000021 magnetization 
 augmentation part      -19.4888933 magnetization 

 Broyden mixing:
  rms(total) = 0.38197E+00    rms(broyden)= 0.38193E+00
  rms(prec ) = 0.50606E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0373
  0.0373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.27890657
  Ewald energy   TEWEN  =    -10812.45706080
  -Hartree energ DENC   =     -1477.13282103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.28358189
  PAW double counting   =     13357.92493575   -13133.91476090
  entropy T*S    EENTRO =        -0.10998640
  eigenvalues    EBANDS =      -721.03248033
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.85152208 eV

  energy without entropy =     -136.74153568  energy(sigma->0) =     -136.81485995


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




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0077: real time      0.0162
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.4303: real time      3.4308
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0675: real time      0.0675
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5119: real time      3.5209

 eigenvalue-minimisations  : 11776
 total energy-change (2. order) : 0.2895458E-01  (-0.1527727E-01)
 number of electron     168.0000020 magnetization 
 augmentation part      -19.4576973 magnetization 

 Broyden mixing:
  rms(total) = 0.44733E-01    rms(broyden)= 0.44500E-01
  rms(prec ) = 0.58098E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4175
  0.8030  0.0320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.27890657
  Ewald energy   TEWEN  =    -10812.45706080
  -Hartree energ DENC   =     -1477.11935803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.28307725
  PAW double counting   =     13357.86050306   -13133.85020380
  entropy T*S    EENTRO =        -0.14346229
  eigenvalues    EBANDS =      -720.98313263
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82256750 eV

  energy without entropy =     -136.67910521  energy(sigma->0) =     -136.77474674


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0175: real time      0.0178
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      3.1045: real time      3.1048
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0670: real time      0.0670
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1952: real time      3.1959

 eigenvalue-minimisations  : 10296
 total energy-change (2. order) : 0.9257770E-03  (-0.1237859E-02)
 number of electron     168.0000020 magnetization 
 augmentation part      -19.4532917 magnetization 

 Broyden mixing:
  rms(total) = 0.98912E-02    rms(broyden)= 0.98696E-02
  rms(prec ) = 0.11384E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4936
  0.0320  0.8469  0.6019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.27890657
  Ewald energy   TEWEN  =    -10812.45706080
  -Hartree energ DENC   =     -1477.07873640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.28905974
  PAW double counting   =     13356.11131593   -13132.05426217
  entropy T*S    EENTRO =        -0.14281832
  eigenvalues    EBANDS =      -721.07620945
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82164172 eV

  energy without entropy =     -136.67882340  energy(sigma->0) =     -136.77403562


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0165
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.4645: real time      3.4648
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0663: real time      0.0663
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.5447: real time      3.5542

 eigenvalue-minimisations  : 11920
 total energy-change (2. order) : 0.2543277E-03  (-0.8077994E-04)
 number of electron     168.0000020 magnetization 
 augmentation part      -19.4553854 magnetization 

 Broyden mixing:
  rms(total) = 0.88100E-02    rms(broyden)= 0.88048E-02
  rms(prec ) = 0.10785E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5527
  0.0320  0.8238  0.8238  0.5312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.27890657
  Ewald energy   TEWEN  =    -10812.45706080
  -Hartree energ DENC   =     -1477.15761119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.29028411
  PAW double counting   =     13356.41866586   -13132.34576147
  entropy T*S    EENTRO =        -0.14307446
  eigenvalues    EBANDS =      -721.01389919
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82138740 eV

  energy without entropy =     -136.67831294  energy(sigma->0) =     -136.77369591


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0159
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.2417: real time      2.2419
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0679: real time      0.0679
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.3231: real time      2.3320

 eigenvalue-minimisations  :  6600
 total energy-change (2. order) : 0.7416999E-04  ( 0.4229997E-05)
 number of electron     168.0000020 magnetization 
 augmentation part      -19.4559608 magnetization 

 Broyden mixing:
  rms(total) = 0.39688E-02    rms(broyden)= 0.39634E-02
  rms(prec ) = 0.41639E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  1.3388  1.3388  0.0320  0.7367  0.4552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.27890657
  Ewald energy   TEWEN  =    -10812.45706080
  -Hartree energ DENC   =     -1477.17831632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.28989647
  PAW double counting   =     13358.07120014   -13133.98129141
  entropy T*S    EENTRO =        -0.14297112
  eigenvalues    EBANDS =      -721.00983993
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82131323 eV

  energy without entropy =     -136.67834211  energy(sigma->0) =     -136.77365619


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0083: real time      0.0167
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.9389: real time      1.9391
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0668: real time      0.0668
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.0202: real time      2.0289

 eigenvalue-minimisations  :  5360
 total energy-change (2. order) : 0.4616396E-04  ( 0.1483272E-04)
 number of electron     168.0000020 magnetization 
 augmentation part      -19.4555069 magnetization 

 Broyden mixing:
  rms(total) = 0.31489E-02    rms(broyden)= 0.31472E-02
  rms(prec ) = 0.39164E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9418
  2.4999  0.0320  0.9789  0.9789  0.7135  0.4477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.27890657
  Ewald energy   TEWEN  =    -10812.45706080
  -Hartree energ DENC   =     -1477.20753114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.28933415
  PAW double counting   =     13360.36249846   -13136.24285724
  entropy T*S    EENTRO =        -0.14271597
  eigenvalues    EBANDS =      -721.01000426
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82126706 eV

  energy without entropy =     -136.67855109  energy(sigma->0) =     -136.77369507


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0161
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.9347: real time      1.9350
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0660: real time      0.0660
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.0144: real time      2.0235

 eigenvalue-minimisations  :  5352
 total energy-change (2. order) : 0.2178021E-04  ( 0.1203318E-04)
 number of electron     168.0000020 magnetization 
 augmentation part      -19.4559839 magnetization 

 Broyden mixing:
  rms(total) = 0.23268E-02    rms(broyden)= 0.23252E-02
  rms(prec ) = 0.30138E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8904
  2.4506  0.0320  0.9329  0.9149  0.9149  0.5540  0.4333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.27890657
  Ewald energy   TEWEN  =    -10812.45706080
  -Hartree energ DENC   =     -1477.25451338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.28956361
  PAW double counting   =     13361.64617325   -13137.50738881
  entropy T*S    EENTRO =        -0.14281927
  eigenvalues    EBANDS =      -720.98226963
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82124528 eV

  energy without entropy =     -136.67842601  energy(sigma->0) =     -136.77363886


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0074: real time      0.0177
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      1.9315: real time      1.9319
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0666: real time      0.0666
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.0119: real time      2.0226

 eigenvalue-minimisations  :  5216
 total energy-change (2. order) : 0.1224514E-04  ( 0.1006793E-04)
 number of electron     168.0000020 magnetization 
 augmentation part      -19.4555139 magnetization 

 Broyden mixing:
  rms(total) = 0.97020E-03    rms(broyden)= 0.96950E-03
  rms(prec ) = 0.12271E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8777
  2.3631  0.0320  1.0485  0.9858  0.9858  0.6833  0.4933  0.4296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.27890657
  Ewald energy   TEWEN  =    -10812.45706080
  -Hartree energ DENC   =     -1477.25325847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.28968822
  PAW double counting   =     13361.53671984   -13137.39863909
  entropy T*S    EENTRO =        -0.14292500
  eigenvalues    EBANDS =      -720.98282748
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82123304 eV

  energy without entropy =     -136.67830804  energy(sigma->0) =     -136.77359137


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0078: real time      0.0183
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.8810: real time      1.8814
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.8948: real time      1.9057

 eigenvalue-minimisations  :  5096
 total energy-change (2. order) : 0.8433059E-05  ( 0.7675792E-05)
 number of electron     168.0000020 magnetization 
 augmentation part      -19.4555139 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       626.27890657
  Ewald energy   TEWEN  =    -10812.45706080
  -Hartree energ DENC   =     -1477.25315183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.28982416
  PAW double counting   =     13361.43540227   -13137.29886539
  entropy T*S    EENTRO =        -0.14302122
  eigenvalues    EBANDS =      -720.98142154
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82122460 eV

  energy without entropy =     -136.67820339  energy(sigma->0) =     -136.77355086


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




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -76.9864       2 -76.9864       3 -76.9864       4 -76.9864       5 -76.9510
       6 -76.9510       7 -76.9510       8 -76.9510       9 -84.4498      10 -84.4498
      11 -84.4498      12 -84.4498      13 -84.3629      14 -84.3629      15 -84.3629
      16 -84.3629      17 -84.1570      18 -84.1570      19 -84.1570      20 -84.1570
 
 
 
 E-fermi :   7.4192     XC(G=0): -10.3243     alpha+bet :-14.1790

 Fermi energy:         7.4192067584

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4791      2.00000
      2     -27.4725      2.00000
      3     -27.4434      2.00000
      4     -27.4395      2.00000
      5     -27.4251      2.00000
      6     -27.4236      2.00000
      7     -27.4124      2.00000
      8     -27.4104      2.00000
      9     -10.9556      2.00000
     10     -10.9525      2.00000
     11     -10.8473      2.00000
     12     -10.7439      2.00000
     13     -10.6909      2.00000
     14     -10.5865      2.00000
     15     -10.5298      2.00000
     16     -10.4691      2.00000
     17     -10.4625      2.00000
     18     -10.3294      2.00000
     19     -10.2337      2.00000
     20     -10.2327      2.00000
     21     -10.2284      2.00000
     22     -10.2163      2.00000
     23     -10.2006      2.00000
     24     -10.1675      2.00000
     25     -10.1494      2.00000
     26     -10.1396      2.00000
     27     -10.1270      2.00000
     28     -10.1241      2.00000
     29     -10.1171      2.00000
     30     -10.1044      2.00000
     31     -10.1022      2.00000
     32     -10.0889      2.00000
     33      -6.3145      2.00000
     34      -5.8191      2.00000
     35      -5.6047      2.00000
     36      -5.2543      2.00000
     37      -5.1668      2.00000
     38      -5.0354      2.00000
     39      -4.9218      2.00000
     40      -4.9149      2.00000
     41      -4.7807      2.00000
     42      -4.6749      2.00000
     43      -4.6362      2.00000
     44      -4.5031      2.00000
     45       1.8532      2.00000
     46       1.9801      2.00000
     47       2.2888      2.00000
     48       2.5417      2.00000
     49       2.7881      2.00000
     50       3.0239      2.00000
     51       3.1521      2.00000
     52       3.1825      2.00000
     53       3.2470      2.00000
     54       3.2502      2.00000
     55       3.4326      2.00000
     56       3.4657      2.00000
     57       3.5903      2.00000
     58       3.7171      2.00000
     59       3.7502      2.00000
     60       3.8241      2.00000
     61       3.8901      2.00000
     62       3.8912      2.00000
     63       3.9141      2.00000
     64       4.1682      2.00000
     65       4.2266      2.00000
     66       4.3466      2.00000
     67       4.4375      2.00000
     68       4.4463      2.00000
     69       4.4520      2.00000
     70       4.5526      2.00000
     71       4.5672      2.00000
     72       4.8359      2.00000
     73       4.8848      2.00000
     74       4.9132      2.00000
     75       5.0003      2.00000
     76       5.2111      2.00000
     77       5.2858      2.00000
     78       5.3159      2.00000
     79       5.7776      2.00000
     80       5.7836      2.00000
     81       6.6078      2.00000
     82       7.0823      2.03847
     83       7.2730      1.94050
     84       7.3838      1.29488
     85       7.4283      0.92339
     86       7.4573      0.68423
     87       7.5118      0.30158
     88       7.5136      0.29162
     89       7.5213      0.24850
     90       7.5399      0.15678
     91       7.5627      0.06847
     92       7.5675      0.05298
     93       7.5806      0.01637
     94       7.5902     -0.00565
     95       7.5909     -0.00700
     96       7.6011     -0.02602
     97       7.6061     -0.03389
     98       7.6085     -0.03734
     99       7.6173     -0.04825
    100       7.6185     -0.04954
    101       7.6194     -0.05043
    102       7.6210     -0.05205
    103       7.6429     -0.06692
    104       7.6732     -0.07032

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4743      2.00000
      2     -27.4683      2.00000
      3     -27.4390      2.00000
      4     -27.4358      2.00000
      5     -27.4209      2.00000
      6     -27.4196      2.00000
      7     -27.4094      2.00000
      8     -27.4072      2.00000
      9     -10.9086      2.00000
     10     -10.9086      2.00000
     11     -10.8034      2.00000
     12     -10.7159      2.00000
     13     -10.6636      2.00000
     14     -10.5895      2.00000
     15     -10.5405      2.00000
     16     -10.4737      2.00000
     17     -10.4622      2.00000
     18     -10.3394      2.00000
     19     -10.3239      2.00000
     20     -10.3081      2.00000
     21     -10.2788      2.00000
     22     -10.2296      2.00000
     23     -10.2293      2.00000
     24     -10.2139      2.00000
     25     -10.2049      2.00000
     26     -10.1985      2.00000
     27     -10.1814      2.00000
     28     -10.1710      2.00000
     29     -10.1571      2.00000
     30     -10.1409      2.00000
     31     -10.1384      2.00000
     32     -10.1052      2.00000
     33      -6.1194      2.00000
     34      -5.6603      2.00000
     35      -5.5269      2.00000
     36      -5.1748      2.00000
     37      -5.0984      2.00000
     38      -4.9940      2.00000
     39      -4.9901      2.00000
     40      -4.9737      2.00000
     41      -4.8844      2.00000
     42      -4.7631      2.00000
     43      -4.6959      2.00000
     44      -4.5952      2.00000
     45       2.0660      2.00000
     46       2.1805      2.00000
     47       2.3566      2.00000
     48       2.6248      2.00000
     49       2.6721      2.00000
     50       2.9376      2.00000
     51       3.0985      2.00000
     52       3.1896      2.00000
     53       3.2176      2.00000
     54       3.3166      2.00000
     55       3.3755      2.00000
     56       3.3977      2.00000
     57       3.4195      2.00000
     58       3.7097      2.00000
     59       3.8519      2.00000
     60       3.8680      2.00000
     61       3.9328      2.00000
     62       3.9346      2.00000
     63       3.9984      2.00000
     64       4.0527      2.00000
     65       4.1245      2.00000
     66       4.1456      2.00000
     67       4.1791      2.00000
     68       4.3392      2.00000
     69       4.4326      2.00000
     70       4.5440      2.00000
     71       4.7155      2.00000
     72       4.8331      2.00000
     73       4.8412      2.00000
     74       4.8567      2.00000
     75       4.9806      2.00000
     76       5.1318      2.00000
     77       5.2297      2.00000
     78       5.3051      2.00000
     79       5.6729      2.00000
     80       5.7247      2.00000
     81       6.8304      2.00025
     82       7.1990      2.06537
     83       7.2989      1.84130
     84       7.4225      0.97192
     85       7.4481      0.75861
     86       7.4682      0.59890
     87       7.4944      0.41096
     88       7.4990      0.38065
     89       7.5275      0.21613
     90       7.5417      0.14904
     91       7.5505      0.11243
     92       7.5526      0.10433
     93       7.5542      0.09830
     94       7.5801      0.01767
     95       7.5863      0.00286
     96       7.5879     -0.00077
     97       7.5983     -0.02126
     98       7.6122     -0.04222
     99       7.6128     -0.04290
    100       7.6157     -0.04648
    101       7.6165     -0.04737
    102       7.6314     -0.06070
    103       7.6405     -0.06589
    104       7.6788     -0.06942

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4622      2.00000
      2     -27.4578      2.00000
      3     -27.4290      2.00000
      4     -27.4264      2.00000
      5     -27.4104      2.00000
      6     -27.4099      2.00000
      7     -27.4019      2.00000
      8     -27.3998      2.00000
      9     -10.7937      2.00000
     10     -10.7852      2.00000
     11     -10.7350      2.00000
     12     -10.6945      2.00000
     13     -10.6848      2.00000
     14     -10.6490      2.00000
     15     -10.6385      2.00000
     16     -10.5119      2.00000
     17     -10.4978      2.00000
     18     -10.4975      2.00000
     19     -10.4740      2.00000
     20     -10.4402      2.00000
     21     -10.3592      2.00000
     22     -10.3566      2.00000
     23     -10.3536      2.00000
     24     -10.3001      2.00000
     25     -10.2898      2.00000
     26     -10.2736      2.00000
     27     -10.2059      2.00000
     28     -10.2029      2.00000
     29     -10.1989      2.00000
     30     -10.1442      2.00000
     31     -10.1232      2.00000
     32     -10.0920      2.00000
     33      -5.6670      2.00000
     34      -5.4539      2.00000
     35      -5.3217      2.00000
     36      -5.2525      2.00000
     37      -5.1207      2.00000
     38      -5.0822      2.00000
     39      -5.0415      2.00000
     40      -4.9843      2.00000
     41      -4.8561      2.00000
     42      -4.8335      2.00000
     43      -4.8304      2.00000
     44      -4.7928      2.00000
     45       2.4231      2.00000
     46       2.4937      2.00000
     47       2.5929      2.00000
     48       2.6674      2.00000
     49       2.7139      2.00000
     50       2.8317      2.00000
     51       2.8625      2.00000
     52       2.9225      2.00000
     53       3.0311      2.00000
     54       3.1512      2.00000
     55       3.3004      2.00000
     56       3.4227      2.00000
     57       3.4742      2.00000
     58       3.5264      2.00000
     59       3.7842      2.00000
     60       3.7999      2.00000
     61       3.9066      2.00000
     62       3.9069      2.00000
     63       4.0079      2.00000
     64       4.0850      2.00000
     65       4.0896      2.00000
     66       4.1336      2.00000
     67       4.2025      2.00000
     68       4.2271      2.00000
     69       4.4896      2.00000
     70       4.5052      2.00000
     71       4.5551      2.00000
     72       4.7485      2.00000
     73       4.8981      2.00000
     74       4.9058      2.00000
     75       4.9119      2.00000
     76       4.9902      2.00000
     77       5.0679      2.00000
     78       5.2973      2.00000
     79       5.3295      2.00000
     80       5.5406      2.00000
     81       7.2192      2.05030
     82       7.3551      1.51254
     83       7.3818      1.31011
     84       7.4631      0.63835
     85       7.4724      0.56713
     86       7.4802      0.50974
     87       7.4805      0.50742
     88       7.4909      0.43415
     89       7.5135      0.29190
     90       7.5231      0.23859
     91       7.5298      0.20465
     92       7.5412      0.15093
     93       7.5470      0.12653
     94       7.5503      0.11316
     95       7.5606      0.07559
     96       7.5752      0.03045
     97       7.5836      0.00915
     98       7.6138     -0.04419
     99       7.6154     -0.04607
    100       7.6298     -0.05957
    101       7.6380     -0.06464
    102       7.6462     -0.06813
    103       7.6598     -0.07076
    104       7.6719     -0.07047

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4498      2.00000
      2     -27.4475      2.00000
      3     -27.4186      2.00000
      4     -27.4172      2.00000
      5     -27.3993      2.00000
      6     -27.3987      2.00000
      7     -27.3949      2.00000
      8     -27.3930      2.00000
      9     -10.9495      2.00000
     10     -10.9286      2.00000
     11     -10.7512      2.00000
     12     -10.7264      2.00000
     13     -10.6583      2.00000
     14     -10.6564      2.00000
     15     -10.6548      2.00000
     16     -10.6246      2.00000
     17     -10.5920      2.00000
     18     -10.5679      2.00000
     19     -10.5292      2.00000
     20     -10.4891      2.00000
     21     -10.4134      2.00000
     22     -10.3957      2.00000
     23     -10.3489      2.00000
     24     -10.3320      2.00000
     25     -10.2555      2.00000
     26     -10.2504      2.00000
     27     -10.2443      2.00000
     28     -10.2363      2.00000
     29     -10.1862      2.00000
     30     -10.1585      2.00000
     31     -10.0996      2.00000
     32     -10.0821      2.00000
     33      -5.6115      2.00000
     34      -5.5484      2.00000
     35      -5.3037      2.00000
     36      -5.2011      2.00000
     37      -5.1661      2.00000
     38      -5.1332      2.00000
     39      -5.1171      2.00000
     40      -4.9353      2.00000
     41      -4.8188      2.00000
     42      -4.7866      2.00000
     43      -4.7746      2.00000
     44      -4.7332      2.00000
     45       2.3567      2.00000
     46       2.3881      2.00000
     47       2.4406      2.00000
     48       2.5345      2.00000
     49       2.5952      2.00000
     50       2.7921      2.00000
     51       2.8074      2.00000
     52       3.0469      2.00000
     53       3.0879      2.00000
     54       3.0989      2.00000
     55       3.2569      2.00000
     56       3.3520      2.00000
     57       3.4754      2.00000
     58       3.6872      2.00000
     59       3.7009      2.00000
     60       3.7950      2.00000
     61       3.8492      2.00000
     62       4.0171      2.00000
     63       4.0404      2.00000
     64       4.1487      2.00000
     65       4.1705      2.00000
     66       4.1809      2.00000
     67       4.2197      2.00000
     68       4.2647      2.00000
     69       4.3806      2.00000
     70       4.5551      2.00000
     71       4.6723      2.00000
     72       4.6751      2.00000
     73       4.7537      2.00000
     74       4.8341      2.00000
     75       4.8875      2.00000
     76       4.9719      2.00000
     77       4.9983      2.00000
     78       5.0878      2.00000
     79       5.2105      2.00000
     80       5.3242      2.00000
     81       7.3974      1.18346
     82       7.4239      0.96023
     83       7.4382      0.84036
     84       7.4422      0.80643
     85       7.4495      0.74697
     86       7.4849      0.47566
     87       7.4894      0.44467
     88       7.4951      0.40589
     89       7.5127      0.29654
     90       7.5224      0.24239
     91       7.5248      0.22996
     92       7.5344      0.18227
     93       7.5357      0.17619
     94       7.5383      0.16408
     95       7.5939     -0.01302
     96       7.6000     -0.02414
     97       7.6002     -0.02450
     98       7.6033     -0.02951
     99       7.6298     -0.05959
    100       7.6494     -0.06906
    101       7.6585     -0.07066
    102       7.6585     -0.07066
    103       7.6834     -0.06843
    104       7.6851     -0.06799

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4439      2.00000
      2     -27.4439      2.00000
      3     -27.4138      2.00000
      4     -27.4138      2.00000
      5     -27.3934      2.00000
      6     -27.3934      2.00000
      7     -27.3919      2.00000
      8     -27.3919      2.00000
      9     -11.0305      2.00000
     10     -11.0305      2.00000
     11     -10.8082      2.00000
     12     -10.8082      2.00000
     13     -10.7261      2.00000
     14     -10.7261      2.00000
     15     -10.6238      2.00000
     16     -10.6238      2.00000
     17     -10.5778      2.00000
     18     -10.5778      2.00000
     19     -10.4266      2.00000
     20     -10.4266      2.00000
     21     -10.4240      2.00000
     22     -10.4240      2.00000
     23     -10.3109      2.00000
     24     -10.3109      2.00000
     25     -10.3028      2.00000
     26     -10.3028      2.00000
     27     -10.2014      2.00000
     28     -10.2014      2.00000
     29     -10.1975      2.00000
     30     -10.1975      2.00000
     31     -10.0837      2.00000
     32     -10.0837      2.00000
     33      -5.6910      2.00000
     34      -5.6910      2.00000
     35      -5.3017      2.00000
     36      -5.3017      2.00000
     37      -5.1985      2.00000
     38      -5.1985      2.00000
     39      -4.8768      2.00000
     40      -4.8768      2.00000
     41      -4.7717      2.00000
     42      -4.7717      2.00000
     43      -4.7182      2.00000
     44      -4.7182      2.00000
     45       2.2424      2.00000
     46       2.2424      2.00000
     47       2.4673      2.00000
     48       2.4673      2.00000
     49       2.5308      2.00000
     50       2.5308      2.00000
     51       2.8570      2.00000
     52       2.8570      2.00000
     53       3.1124      2.00000
     54       3.1124      2.00000
     55       3.4609      2.00000
     56       3.4609      2.00000
     57       3.6881      2.00000
     58       3.6881      2.00000
     59       3.7821      2.00000
     60       3.7821      2.00000
     61       3.9860      2.00000
     62       3.9860      2.00000
     63       4.0239      2.00000
     64       4.0239      2.00000
     65       4.1473      2.00000
     66       4.1473      2.00000
     67       4.3294      2.00000
     68       4.3294      2.00000
     69       4.4101      2.00000
     70       4.4101      2.00000
     71       4.5629      2.00000
     72       4.5629      2.00000
     73       4.8637      2.00000
     74       4.8637      2.00000
     75       4.9137      2.00000
     76       4.9137      2.00000
     77       5.0475      2.00000
     78       5.0475      2.00000
     79       5.2102      2.00000
     80       5.2102      2.00000
     81       7.4113      1.06700
     82       7.4113      1.06699
     83       7.4120      1.06057
     84       7.4120      1.06054
     85       7.4819      0.49690
     86       7.4819      0.49690
     87       7.5182      0.26522
     88       7.5182      0.26519
     89       7.5195      0.25817
     90       7.5195      0.25816
     91       7.5305      0.20120
     92       7.5305      0.20119
     93       7.5395      0.15870
     94       7.5395      0.15868
     95       7.5854      0.00483
     96       7.5854      0.00482
     97       7.6298     -0.05957
     98       7.6298     -0.05957
     99       7.6576     -0.07056
    100       7.6576     -0.07057
    101       7.6594     -0.07074
    102       7.6595     -0.07074
    103       7.6897     -0.06673
    104       7.6897     -0.06671

 k-point     6 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4737      2.00000
      2     -27.4674      2.00000
      3     -27.4476      2.00000
      4     -27.4436      2.00000
      5     -27.4260      2.00000
      6     -27.4223      2.00000
      7     -27.4142      2.00000
      8     -27.4114      2.00000
      9     -10.9376      2.00000
     10     -10.8765      2.00000
     11     -10.8493      2.00000
     12     -10.7267      2.00000
     13     -10.6474      2.00000
     14     -10.6099      2.00000
     15     -10.5504      2.00000
     16     -10.4894      2.00000
     17     -10.4416      2.00000
     18     -10.3246      2.00000
     19     -10.2984      2.00000
     20     -10.2719      2.00000
     21     -10.2196      2.00000
     22     -10.2106      2.00000
     23     -10.1878      2.00000
     24     -10.1702      2.00000
     25     -10.1629      2.00000
     26     -10.1485      2.00000
     27     -10.1483      2.00000
     28     -10.1399      2.00000
     29     -10.1221      2.00000
     30     -10.1214      2.00000
     31     -10.1064      2.00000
     32     -10.0896      2.00000
     33      -6.1271      2.00000
     34      -5.6931      2.00000
     35      -5.5214      2.00000
     36      -5.3006      2.00000
     37      -5.2011      2.00000
     38      -5.0663      2.00000
     39      -5.0093      2.00000
     40      -4.9481      2.00000
     41      -4.8765      2.00000
     42      -4.7299      2.00000
     43      -4.5901      2.00000
     44      -4.5819      2.00000
     45       2.0120      2.00000
     46       2.1452      2.00000
     47       2.3070      2.00000
     48       2.6655      2.00000
     49       2.8803      2.00000
     50       3.0246      2.00000
     51       3.1153      2.00000
     52       3.2334      2.00000
     53       3.2425      2.00000
     54       3.3127      2.00000
     55       3.3181      2.00000
     56       3.3964      2.00000
     57       3.4850      2.00000
     58       3.5647      2.00000
     59       3.6056      2.00000
     60       3.6612      2.00000
     61       3.8899      2.00000
     62       3.9060      2.00000
     63       3.9650      2.00000
     64       4.0502      2.00000
     65       4.0736      2.00000
     66       4.1010      2.00000
     67       4.3479      2.00000
     68       4.4546      2.00000
     69       4.5732      2.00000
     70       4.6226      2.00000
     71       4.6947      2.00000
     72       4.7593      2.00000
     73       4.9697      2.00000
     74       5.0436      2.00000
     75       5.1655      2.00000
     76       5.2921      2.00000
     77       5.3230      2.00000
     78       5.5352      2.00000
     79       5.5373      2.00000
     80       5.6176      2.00000
     81       6.8526      2.00046
     82       7.2033      2.06306
     83       7.2419      2.01798
     84       7.3986      1.17311
     85       7.4413      0.81457
     86       7.4548      0.70383
     87       7.4928      0.42156
     88       7.5097      0.31418
     89       7.5173      0.27059
     90       7.5360      0.17448
     91       7.5606      0.07542
     92       7.5661      0.05732
     93       7.5739      0.03400
     94       7.5740      0.03391
     95       7.5970     -0.01888
     96       7.5970     -0.01891
     97       7.6027     -0.02863
     98       7.6119     -0.04181
     99       7.6144     -0.04495
    100       7.6216     -0.05263
    101       7.6282     -0.05837
    102       7.6332     -0.06191
    103       7.6481     -0.06871
    104       7.6862     -0.06770

 k-point     7 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4690      2.00000
      2     -27.4631      2.00000
      3     -27.4434      2.00000
      4     -27.4398      2.00000
      5     -27.4215      2.00000
      6     -27.4184      2.00000
      7     -27.4109      2.00000
      8     -27.4083      2.00000
      9     -10.8936      2.00000
     10     -10.8383      2.00000
     11     -10.8073      2.00000
     12     -10.6973      2.00000
     13     -10.6436      2.00000
     14     -10.6035      2.00000
     15     -10.5554      2.00000
     16     -10.4862      2.00000
     17     -10.4409      2.00000
     18     -10.3606      2.00000
     19     -10.3228      2.00000
     20     -10.2963      2.00000
     21     -10.2672      2.00000
     22     -10.2571      2.00000
     23     -10.2502      2.00000
     24     -10.2314      2.00000
     25     -10.2052      2.00000
     26     -10.2024      2.00000
     27     -10.1944      2.00000
     28     -10.1776      2.00000
     29     -10.1626      2.00000
     30     -10.1545      2.00000
     31     -10.1399      2.00000
     32     -10.1368      2.00000
     33      -5.9616      2.00000
     34      -5.5640      2.00000
     35      -5.4563      2.00000
     36      -5.2141      2.00000
     37      -5.1374      2.00000
     38      -5.1004      2.00000
     39      -4.9908      2.00000
     40      -4.9878      2.00000
     41      -4.9005      2.00000
     42      -4.8036      2.00000
     43      -4.6822      2.00000
     44      -4.6752      2.00000
     45       2.1564      2.00000
     46       2.2538      2.00000
     47       2.3178      2.00000
     48       2.7617      2.00000
     49       2.7941      2.00000
     50       2.9252      2.00000
     51       2.9472      2.00000
     52       3.1260      2.00000
     53       3.1887      2.00000
     54       3.2460      2.00000
     55       3.3645      2.00000
     56       3.3866      2.00000
     57       3.5617      2.00000
     58       3.6067      2.00000
     59       3.6368      2.00000
     60       3.6453      2.00000
     61       3.8185      2.00000
     62       3.8283      2.00000
     63       4.0042      2.00000
     64       4.0465      2.00000
     65       4.0985      2.00000
     66       4.1475      2.00000
     67       4.3721      2.00000
     68       4.4275      2.00000
     69       4.4525      2.00000
     70       4.6196      2.00000
     71       4.7929      2.00000
     72       4.8623      2.00000
     73       4.9225      2.00000
     74       4.9626      2.00000
     75       4.9743      2.00000
     76       5.1518      2.00000
     77       5.1645      2.00000
     78       5.4893      2.00000
     79       5.5664      2.00000
     80       5.6595      2.00000
     81       7.0059      2.01282
     82       7.2669      1.95910
     83       7.2875      1.88898
     84       7.4359      0.85888
     85       7.4630      0.63925
     86       7.4680      0.60065
     87       7.4769      0.53352
     88       7.5016      0.36422
     89       7.5220      0.24468
     90       7.5323      0.19211
     91       7.5454      0.13311
     92       7.5492      0.11750
     93       7.5728      0.03728
     94       7.5740      0.03391
     95       7.5790      0.02045
     96       7.5907     -0.00657
     97       7.5972     -0.01933
     98       7.6121     -0.04208
     99       7.6135     -0.04380
    100       7.6231     -0.05410
    101       7.6288     -0.05887
    102       7.6354     -0.06323
    103       7.6504     -0.06931
    104       7.6656     -0.07090

 k-point     8 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4573      2.00000
      2     -27.4529      2.00000
      3     -27.4332      2.00000
      4     -27.4306      2.00000
      5     -27.4106      2.00000
      6     -27.4088      2.00000
      7     -27.4031      2.00000
      8     -27.4006      2.00000
      9     -10.7854      2.00000
     10     -10.7423      2.00000
     11     -10.7413      2.00000
     12     -10.7025      2.00000
     13     -10.6624      2.00000
     14     -10.6548      2.00000
     15     -10.6344      2.00000
     16     -10.5448      2.00000
     17     -10.5138      2.00000
     18     -10.4651      2.00000
     19     -10.4284      2.00000
     20     -10.4248      2.00000
     21     -10.3904      2.00000
     22     -10.3555      2.00000
     23     -10.3395      2.00000
     24     -10.3023      2.00000
     25     -10.2830      2.00000
     26     -10.2742      2.00000
     27     -10.2431      2.00000
     28     -10.2150      2.00000
     29     -10.2081      2.00000
     30     -10.1436      2.00000
     31     -10.1409      2.00000
     32     -10.1254      2.00000
     33      -5.5976      2.00000
     34      -5.4267      2.00000
     35      -5.2922      2.00000
     36      -5.2600      2.00000
     37      -5.1051      2.00000
     38      -5.0793      2.00000
     39      -5.0275      2.00000
     40      -4.9908      2.00000
     41      -4.9037      2.00000
     42      -4.8809      2.00000
     43      -4.8398      2.00000
     44      -4.7998      2.00000
     45       2.2867      2.00000
     46       2.4417      2.00000
     47       2.4833      2.00000
     48       2.6037      2.00000
     49       2.6513      2.00000
     50       2.8077      2.00000
     51       2.8475      2.00000
     52       2.9548      2.00000
     53       3.1942      2.00000
     54       3.2577      2.00000
     55       3.3080      2.00000
     56       3.3701      2.00000
     57       3.3855      2.00000
     58       3.5791      2.00000
     59       3.5814      2.00000
     60       3.7777      2.00000
     61       3.8374      2.00000
     62       3.8943      2.00000
     63       3.9394      2.00000
     64       4.0219      2.00000
     65       4.1228      2.00000
     66       4.1300      2.00000
     67       4.3820      2.00000
     68       4.4390      2.00000
     69       4.4437      2.00000
     70       4.5236      2.00000
     71       4.6186      2.00000
     72       4.8276      2.00000
     73       4.8728      2.00000
     74       4.8998      2.00000
     75       4.9447      2.00000
     76       5.0720      2.00000
     77       5.1870      2.00000
     78       5.2690      2.00000
     79       5.4121      2.00000
     80       5.6049      2.00000
     81       7.2755      1.93231
     82       7.3103      1.78700
     83       7.4161      1.02627
     84       7.4263      0.93976
     85       7.4809      0.50445
     86       7.4837      0.48444
     87       7.4889      0.44801
     88       7.5057      0.33862
     89       7.5257      0.22534
     90       7.5264      0.22153
     91       7.5274      0.21632
     92       7.5428      0.14405
     93       7.5544      0.09766
     94       7.5670      0.05454
     95       7.5717      0.04041
     96       7.5730      0.03656
     97       7.5845      0.00702
     98       7.6082     -0.03687
     99       7.6193     -0.05036
    100       7.6233     -0.05427
    101       7.6419     -0.06651
    102       7.6467     -0.06828
    103       7.6509     -0.06943
    104       7.6552     -0.07026

 k-point     9 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4452      2.00000
      2     -27.4429      2.00000
      3     -27.4229      2.00000
      4     -27.4215      2.00000
      5     -27.3991      2.00000
      6     -27.3987      2.00000
      7     -27.3955      2.00000
      8     -27.3937      2.00000
      9     -10.9247      2.00000
     10     -10.8976      2.00000
     11     -10.7928      2.00000
     12     -10.7855      2.00000
     13     -10.6793      2.00000
     14     -10.6629      2.00000
     15     -10.6409      2.00000
     16     -10.6053      2.00000
     17     -10.5725      2.00000
     18     -10.5279      2.00000
     19     -10.5201      2.00000
     20     -10.4978      2.00000
     21     -10.4222      2.00000
     22     -10.3777      2.00000
     23     -10.3239      2.00000
     24     -10.3069      2.00000
     25     -10.2758      2.00000
     26     -10.2483      2.00000
     27     -10.2387      2.00000
     28     -10.2321      2.00000
     29     -10.2114      2.00000
     30     -10.1531      2.00000
     31     -10.1262      2.00000
     32     -10.1165      2.00000
     33      -5.5507      2.00000
     34      -5.4803      2.00000
     35      -5.4058      2.00000
     36      -5.2161      2.00000
     37      -5.1856      2.00000
     38      -5.1304      2.00000
     39      -5.0451      2.00000
     40      -4.9889      2.00000
     41      -4.8684      2.00000
     42      -4.7785      2.00000
     43      -4.7271      2.00000
     44      -4.7205      2.00000
     45       2.2285      2.00000
     46       2.3434      2.00000
     47       2.4309      2.00000
     48       2.5983      2.00000
     49       2.6335      2.00000
     50       2.7565      2.00000
     51       2.8354      2.00000
     52       2.9650      2.00000
     53       3.0300      2.00000
     54       3.0366      2.00000
     55       3.1986      2.00000
     56       3.3601      2.00000
     57       3.4397      2.00000
     58       3.5805      2.00000
     59       3.6569      2.00000
     60       3.7180      2.00000
     61       3.7978      2.00000
     62       3.8922      2.00000
     63       4.0161      2.00000
     64       4.0569      2.00000
     65       4.1882      2.00000
     66       4.2524      2.00000
     67       4.2593      2.00000
     68       4.4125      2.00000
     69       4.4271      2.00000
     70       4.5196      2.00000
     71       4.6330      2.00000
     72       4.7953      2.00000
     73       4.8325      2.00000
     74       4.9013      2.00000
     75       4.9561      2.00000
     76       5.0315      2.00000
     77       5.0752      2.00000
     78       5.1680      2.00000
     79       5.3932      2.00000
     80       5.3944      2.00000
     81       7.3651      1.43964
     82       7.3782      1.33912
     83       7.4170      1.01859
     84       7.4460      0.77561
     85       7.4585      0.67440
     86       7.4927      0.42223
     87       7.4981      0.38641
     88       7.5109      0.30736
     89       7.5249      0.22957
     90       7.5263      0.22207
     91       7.5365      0.17234
     92       7.5481      0.12205
     93       7.5528      0.10369
     94       7.5591      0.08067
     95       7.5890     -0.00300
     96       7.5992     -0.02271
     97       7.6005     -0.02507
     98       7.6169     -0.04773
     99       7.6266     -0.05712
    100       7.6341     -0.06247
    101       7.6467     -0.06828
    102       7.6555     -0.07031
    103       7.6609     -0.07083
    104       7.6632     -0.07091

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4395      2.00000
      2     -27.4395      2.00000
      3     -27.4181      2.00000
      4     -27.4181      2.00000
      5     -27.3934      2.00000
      6     -27.3934      2.00000
      7     -27.3926      2.00000
      8     -27.3926      2.00000
      9     -10.9974      2.00000
     10     -10.9974      2.00000
     11     -10.8525      2.00000
     12     -10.8524      2.00000
     13     -10.7356      2.00000
     14     -10.7356      2.00000
     15     -10.6535      2.00000
     16     -10.6535      2.00000
     17     -10.5184      2.00000
     18     -10.5184      2.00000
     19     -10.4382      2.00000
     20     -10.4382      2.00000
     21     -10.4287      2.00000
     22     -10.4287      2.00000
     23     -10.2808      2.00000
     24     -10.2808      2.00000
     25     -10.2801      2.00000
     26     -10.2801      2.00000
     27     -10.2292      2.00000
     28     -10.2292      2.00000
     29     -10.1872      2.00000
     30     -10.1872      2.00000
     31     -10.1154      2.00000
     32     -10.1154      2.00000
     33      -5.6031      2.00000
     34      -5.6031      2.00000
     35      -5.3705      2.00000
     36      -5.3705      2.00000
     37      -5.2200      2.00000
     38      -5.2200      2.00000
     39      -4.9002      2.00000
     40      -4.9002      2.00000
     41      -4.7712      2.00000
     42      -4.7712      2.00000
     43      -4.6821      2.00000
     44      -4.6821      2.00000
     45       2.3142      2.00000
     46       2.3142      2.00000
     47       2.4408      2.00000
     48       2.4408      2.00000
     49       2.5402      2.00000
     50       2.5402      2.00000
     51       2.8740      2.00000
     52       2.8740      2.00000
     53       2.9874      2.00000
     54       2.9874      2.00000
     55       3.3121      2.00000
     56       3.3121      2.00000
     57       3.5908      2.00000
     58       3.5908      2.00000
     59       3.6815      2.00000
     60       3.6815      2.00000
     61       3.9110      2.00000
     62       3.9110      2.00000
     63       3.9585      2.00000
     64       3.9585      2.00000
     65       4.3126      2.00000
     66       4.3126      2.00000
     67       4.3359      2.00000
     68       4.3359      2.00000
     69       4.4521      2.00000
     70       4.4521      2.00000
     71       4.6335      2.00000
     72       4.6335      2.00000
     73       4.8850      2.00000
     74       4.8850      2.00000
     75       4.9104      2.00000
     76       4.9104      2.00000
     77       5.1973      2.00000
     78       5.1973      2.00000
     79       5.3394      2.00000
     80       5.3394      2.00000
     81       7.3817      1.31103
     82       7.3817      1.31100
     83       7.4101      1.07661
     84       7.4101      1.07657
     85       7.4953      0.40479
     86       7.4953      0.40477
     87       7.5109      0.30699
     88       7.5109      0.30698
     89       7.5218      0.24565
     90       7.5218      0.24564
     91       7.5450      0.13464
     92       7.5450      0.13463
     93       7.5535      0.10114
     94       7.5535      0.10113
     95       7.6111     -0.04074
     96       7.6111     -0.04074
     97       7.6129     -0.04311
     98       7.6129     -0.04311
     99       7.6525     -0.06977
    100       7.6525     -0.06977
    101       7.6557     -0.07033
    102       7.6557     -0.07033
    103       7.6710     -0.07057
    104       7.6710     -0.07057

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4606      2.00000
      2     -27.4606      2.00000
      3     -27.4551      2.00000
      4     -27.4551      2.00000
      5     -27.4231      2.00000
      6     -27.4230      2.00000
      7     -27.4144      2.00000
      8     -27.4144      2.00000
      9     -10.8905      2.00000
     10     -10.8905      2.00000
     11     -10.7062      2.00000
     12     -10.7062      2.00000
     13     -10.6490      2.00000
     14     -10.6490      2.00000
     15     -10.5291      2.00000
     16     -10.5291      2.00000
     17     -10.4439      2.00000
     18     -10.4439      2.00000
     19     -10.2698      2.00000
     20     -10.2698      2.00000
     21     -10.2326      2.00000
     22     -10.2326      2.00000
     23     -10.1854      2.00000
     24     -10.1854      2.00000
     25     -10.1564      2.00000
     26     -10.1564      2.00000
     27     -10.1540      2.00000
     28     -10.1540      2.00000
     29     -10.1343      2.00000
     30     -10.1343      2.00000
     31     -10.0993      2.00000
     32     -10.0993      2.00000
     33      -5.7106      2.00000
     34      -5.7106      2.00000
     35      -5.4044      2.00000
     36      -5.4044      2.00000
     37      -5.1802      2.00000
     38      -5.1802      2.00000
     39      -5.1135      2.00000
     40      -5.1135      2.00000
     41      -4.8046      2.00000
     42      -4.8046      2.00000
     43      -4.6192      2.00000
     44      -4.6192      2.00000
     45       2.3292      2.00000
     46       2.3292      2.00000
     47       2.5141      2.00000
     48       2.5141      2.00000
     49       2.8565      2.00000
     50       2.8565      2.00000
     51       3.1992      2.00000
     52       3.1992      2.00000
     53       3.3264      2.00000
     54       3.3264      2.00000
     55       3.3298      2.00000
     56       3.3298      2.00000
     57       3.4545      2.00000
     58       3.4545      2.00000
     59       3.6618      2.00000
     60       3.6618      2.00000
     61       3.6953      2.00000
     62       3.6953      2.00000
     63       3.6979      2.00000
     64       3.6979      2.00000
     65       4.2534      2.00000
     66       4.2535      2.00000
     67       4.3748      2.00000
     68       4.3748      2.00000
     69       4.6548      2.00000
     70       4.6548      2.00000
     71       4.9084      2.00000
     72       4.9084      2.00000
     73       5.0085      2.00000
     74       5.0085      2.00000
     75       5.1826      2.00000
     76       5.1826      2.00000
     77       5.3000      2.00000
     78       5.3000      2.00000
     79       5.6534      2.00000
     80       5.6534      2.00000
     81       7.1919      2.06821
     82       7.1919      2.06821
     83       7.3525      1.53124
     84       7.3525      1.53123
     85       7.4667      0.61009
     86       7.4667      0.61008
     87       7.4906      0.43640
     88       7.4906      0.43639
     89       7.5062      0.33537
     90       7.5062      0.33536
     91       7.5341      0.18348
     92       7.5341      0.18347
     93       7.5889     -0.00281
     94       7.5889     -0.00281
     95       7.5989     -0.02232
     96       7.5989     -0.02233
     97       7.6061     -0.03383
     98       7.6061     -0.03383
     99       7.6153     -0.04595
    100       7.6153     -0.04595
    101       7.6360     -0.06361
    102       7.6360     -0.06361
    103       7.6781     -0.06956
    104       7.6781     -0.06956

 k-point    12 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4562      2.00000
      2     -27.4562      2.00000
      3     -27.4510      2.00000
      4     -27.4510      2.00000
      5     -27.4189      2.00000
      6     -27.4189      2.00000
      7     -27.4112      2.00000
      8     -27.4112      2.00000
      9     -10.8483      2.00000
     10     -10.8483      2.00000
     11     -10.6847      2.00000
     12     -10.6847      2.00000
     13     -10.6478      2.00000
     14     -10.6478      2.00000
     15     -10.5326      2.00000
     16     -10.5326      2.00000
     17     -10.4288      2.00000
     18     -10.4288      2.00000
     19     -10.2837      2.00000
     20     -10.2837      2.00000
     21     -10.2688      2.00000
     22     -10.2688      2.00000
     23     -10.2482      2.00000
     24     -10.2482      2.00000
     25     -10.2267      2.00000
     26     -10.2267      2.00000
     27     -10.1954      2.00000
     28     -10.1954      2.00000
     29     -10.1738      2.00000
     30     -10.1738      2.00000
     31     -10.1428      2.00000
     32     -10.1428      2.00000
     33      -5.6112      2.00000
     34      -5.6112      2.00000
     35      -5.3422      2.00000
     36      -5.3422      2.00000
     37      -5.1156      2.00000
     38      -5.1156      2.00000
     39      -5.0943      2.00000
     40      -5.0943      2.00000
     41      -4.8683      2.00000
     42      -4.8683      2.00000
     43      -4.7046      2.00000
     44      -4.7046      2.00000
     45       2.3044      2.00000
     46       2.3044      2.00000
     47       2.5224      2.00000
     48       2.5224      2.00000
     49       2.8575      2.00000
     50       2.8575      2.00000
     51       2.9892      2.00000
     52       2.9892      2.00000
     53       3.2491      2.00000
     54       3.2491      2.00000
     55       3.3763      2.00000
     56       3.3763      2.00000
     57       3.4605      2.00000
     58       3.4605      2.00000
     59       3.6902      2.00000
     60       3.6902      2.00000
     61       3.7628      2.00000
     62       3.7628      2.00000
     63       3.9052      2.00000
     64       3.9052      2.00000
     65       3.9800      2.00000
     66       3.9800      2.00000
     67       4.5175      2.00000
     68       4.5175      2.00000
     69       4.7135      2.00000
     70       4.7135      2.00000
     71       4.8553      2.00000
     72       4.8553      2.00000
     73       4.9927      2.00000
     74       4.9927      2.00000
     75       5.0992      2.00000
     76       5.0992      2.00000
     77       5.2564      2.00000
     78       5.2564      2.00000
     79       5.6199      2.00000
     80       5.6199      2.00000
     81       7.2393      2.02268
     82       7.2393      2.02267
     83       7.3936      1.21449
     84       7.3936      1.21448
     85       7.4705      0.58139
     86       7.4705      0.58139
     87       7.4957      0.40186
     88       7.4957      0.40186
     89       7.5095      0.31545
     90       7.5095      0.31545
     91       7.5306      0.20062
     92       7.5306      0.20062
     93       7.5756      0.02948
     94       7.5756      0.02947
     95       7.6000     -0.02411
     96       7.6000     -0.02411
     97       7.6039     -0.03052
     98       7.6039     -0.03052
     99       7.6164     -0.04723
    100       7.6164     -0.04723
    101       7.6338     -0.06225
    102       7.6338     -0.06225
    103       7.6593     -0.07073
    104       7.6593     -0.07073

 k-point    13 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4452      2.00000
      2     -27.4452      2.00000
      3     -27.4413      2.00000
      4     -27.4413      2.00000
      5     -27.4089      2.00000
      6     -27.4089      2.00000
      7     -27.4031      2.00000
      8     -27.4031      2.00000
      9     -10.7433      2.00000
     10     -10.7433      2.00000
     11     -10.7189      2.00000
     12     -10.7189      2.00000
     13     -10.6696      2.00000
     14     -10.6695      2.00000
     15     -10.5911      2.00000
     16     -10.5911      2.00000
     17     -10.4593      2.00000
     18     -10.4593      2.00000
     19     -10.3865      2.00000
     20     -10.3865      2.00000
     21     -10.3805      2.00000
     22     -10.3805      2.00000
     23     -10.3590      2.00000
     24     -10.3590      2.00000
     25     -10.2798      2.00000
     26     -10.2798      2.00000
     27     -10.2413      2.00000
     28     -10.2413      2.00000
     29     -10.2039      2.00000
     30     -10.2039      2.00000
     31     -10.1372      2.00000
     32     -10.1372      2.00000
     33      -5.4602      2.00000
     34      -5.4602      2.00000
     35      -5.2648      2.00000
     36      -5.2648      2.00000
     37      -5.0765      2.00000
     38      -5.0765      2.00000
     39      -4.9962      2.00000
     40      -4.9962      2.00000
     41      -4.9598      2.00000
     42      -4.9598      2.00000
     43      -4.8275      2.00000
     44      -4.8275      2.00000
     45       2.2434      2.00000
     46       2.2434      2.00000
     47       2.5240      2.00000
     48       2.5240      2.00000
     49       2.6541      2.00000
     50       2.6541      2.00000
     51       3.0282      2.00000
     52       3.0282      2.00000
     53       3.1452      2.00000
     54       3.1452      2.00000
     55       3.2873      2.00000
     56       3.2873      2.00000
     57       3.5374      2.00000
     58       3.5374      2.00000
     59       3.6268      2.00000
     60       3.6268      2.00000
     61       3.8504      2.00000
     62       3.8504      2.00000
     63       3.9075      2.00000
     64       3.9075      2.00000
     65       4.1697      2.00000
     66       4.1697      2.00000
     67       4.4427      2.00000
     68       4.4427      2.00000
     69       4.6386      2.00000
     70       4.6386      2.00000
     71       4.7615      2.00000
     72       4.7615      2.00000
     73       4.9146      2.00000
     74       4.9146      2.00000
     75       5.0071      2.00000
     76       5.0071      2.00000
     77       5.2166      2.00000
     78       5.2166      2.00000
     79       5.6223      2.00000
     80       5.6223      2.00000
     81       7.2991      1.84045
     82       7.2991      1.84044
     83       7.4453      0.78114
     84       7.4453      0.78114
     85       7.4656      0.61866
     86       7.4656      0.61865
     87       7.5133      0.29311
     88       7.5133      0.29311
     89       7.5186      0.26323
     90       7.5186      0.26323
     91       7.5434      0.14171
     92       7.5434      0.14171
     93       7.5645      0.06238
     94       7.5645      0.06238
     95       7.5863      0.00295
     96       7.5863      0.00295
     97       7.5994     -0.02311
     98       7.5994     -0.02311
     99       7.6076     -0.03603
    100       7.6076     -0.03603
    101       7.6400     -0.06565
    102       7.6400     -0.06565
    103       7.6420     -0.06653
    104       7.6420     -0.06653

 k-point    14 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4341      2.00000
      2     -27.4341      2.00000
      3     -27.4319      2.00000
      4     -27.4319      2.00000
      5     -27.3985      2.00000
      6     -27.3985      2.00000
      7     -27.3953      2.00000
      8     -27.3953      2.00000
      9     -10.8649      2.00000
     10     -10.8649      2.00000
     11     -10.8381      2.00000
     12     -10.8381      2.00000
     13     -10.6777      2.00000
     14     -10.6777      2.00000
     15     -10.6388      2.00000
     16     -10.6388      2.00000
     17     -10.5730      2.00000
     18     -10.5730      2.00000
     19     -10.4271      2.00000
     20     -10.4271      2.00000
     21     -10.3685      2.00000
     22     -10.3685      2.00000
     23     -10.3432      2.00000
     24     -10.3432      2.00000
     25     -10.2716      2.00000
     26     -10.2716      2.00000
     27     -10.2440      2.00000
     28     -10.2440      2.00000
     29     -10.1869      2.00000
     30     -10.1869      2.00000
     31     -10.1409      2.00000
     32     -10.1409      2.00000
     33      -5.4654      2.00000
     34      -5.4654      2.00000
     35      -5.3468      2.00000
     36      -5.3468      2.00000
     37      -5.1343      2.00000
     38      -5.1343      2.00000
     39      -5.0730      2.00000
     40      -5.0730      2.00000
     41      -4.8032      2.00000
     42      -4.8032      2.00000
     43      -4.7100      2.00000
     44      -4.7100      2.00000
     45       2.3059      2.00000
     46       2.3059      2.00000
     47       2.3701      2.00000
     48       2.3701      2.00000
     49       2.6242      2.00000
     50       2.6242      2.00000
     51       2.9740      2.00000
     52       2.9740      2.00000
     53       3.1130      2.00000
     54       3.1130      2.00000
     55       3.2179      2.00000
     56       3.2179      2.00000
     57       3.3340      2.00000
     58       3.3340      2.00000
     59       3.6987      2.00000
     60       3.6987      2.00000
     61       3.8522      2.00000
     62       3.8522      2.00000
     63       3.9187      2.00000
     64       3.9187      2.00000
     65       4.2552      2.00000
     66       4.2552      2.00000
     67       4.4665      2.00000
     68       4.4665      2.00000
     69       4.5396      2.00000
     70       4.5396      2.00000
     71       4.6903      2.00000
     72       4.6903      2.00000
     73       4.8091      2.00000
     74       4.8091      2.00000
     75       5.0290      2.00000
     76       5.0290      2.00000
     77       5.1665      2.00000
     78       5.1665      2.00000
     79       5.6209      2.00000
     80       5.6209      2.00000
     81       7.3387      1.62412
     82       7.3387      1.62412
     83       7.4320      0.89172
     84       7.4320      0.89171
     85       7.4814      0.50076
     86       7.4814      0.50075
     87       7.5200      0.25562
     88       7.5200      0.25560
     89       7.5404      0.15464
     90       7.5404      0.15464
     91       7.5445      0.13679
     92       7.5445      0.13679
     93       7.5639      0.06443
     94       7.5639      0.06443
     95       7.5801      0.01773
     96       7.5801      0.01773
     97       7.6113     -0.04110
     98       7.6113     -0.04110
     99       7.6212     -0.05224
    100       7.6212     -0.05224
    101       7.6540     -0.07007
    102       7.6540     -0.07007
    103       7.6632     -0.07091
    104       7.6633     -0.07091

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4289      2.00000
      2     -27.4289      2.00000
      3     -27.4289      2.00000
      4     -27.4289      2.00000
      5     -27.3932      2.00000
      6     -27.3932      2.00000
      7     -27.3932      2.00000
      8     -27.3932      2.00000
      9     -10.9249      2.00000
     10     -10.9249      2.00000
     11     -10.9249      2.00000
     12     -10.9249      2.00000
     13     -10.7169      2.00000
     14     -10.7169      2.00000
     15     -10.7169      2.00000
     16     -10.7169      2.00000
     17     -10.4695      2.00000
     18     -10.4695      2.00000
     19     -10.4695      2.00000
     20     -10.4695      2.00000
     21     -10.3318      2.00000
     22     -10.3317      2.00000
     23     -10.3317      2.00000
     24     -10.3317      2.00000
     25     -10.2572      2.00000
     26     -10.2572      2.00000
     27     -10.2572      2.00000
     28     -10.2572      2.00000
     29     -10.1601      2.00000
     30     -10.1601      2.00000
     31     -10.1601      2.00000
     32     -10.1601      2.00000
     33      -5.4664      2.00000
     34      -5.4664      2.00000
     35      -5.4664      2.00000
     36      -5.4664      2.00000
     37      -5.1238      2.00000
     38      -5.1238      2.00000
     39      -5.1238      2.00000
     40      -5.1238      2.00000
     41      -4.6778      2.00000
     42      -4.6778      2.00000
     43      -4.6778      2.00000
     44      -4.6778      2.00000
     45       2.3501      2.00000
     46       2.3501      2.00000
     47       2.3501      2.00000
     48       2.3501      2.00000
     49       2.7515      2.00000
     50       2.7515      2.00000
     51       2.7515      2.00000
     52       2.7515      2.00000
     53       3.0505      2.00000
     54       3.0505      2.00000
     55       3.0505      2.00000
     56       3.0505      2.00000
     57       3.5656      2.00000
     58       3.5656      2.00000
     59       3.5656      2.00000
     60       3.5656      2.00000
     61       3.9275      2.00000
     62       3.9275      2.00000
     63       3.9275      2.00000
     64       3.9275      2.00000
     65       4.3003      2.00000
     66       4.3003      2.00000
     67       4.3003      2.00000
     68       4.3003      2.00000
     69       4.5604      2.00000
     70       4.5604      2.00000
     71       4.5604      2.00000
     72       4.5604      2.00000
     73       4.9068      2.00000
     74       4.9068      2.00000
     75       4.9068      2.00000
     76       4.9068      2.00000
     77       5.4502      2.00000
     78       5.4502      2.00000
     79       5.4502      2.00000
     80       5.4502      2.00000
     81       7.3883      1.25844
     82       7.3883      1.25843
     83       7.3883      1.25840
     84       7.3883      1.25838
     85       7.5017      0.36318
     86       7.5017      0.36316
     87       7.5017      0.36316
     88       7.5017      0.36315
     89       7.5461      0.13010
     90       7.5461      0.13009
     91       7.5461      0.13008
     92       7.5461      0.13007
     93       7.5707      0.04330
     94       7.5707      0.04330
     95       7.5707      0.04329
     96       7.5707      0.04329
     97       7.6408     -0.06602
     98       7.6408     -0.06603
     99       7.6408     -0.06603
    100       7.6409     -0.06605
    101       7.6729     -0.07036
    102       7.6730     -0.07035
    103       7.6730     -0.07035
    104       7.6741     -0.07021

 k-point    16 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4761      2.00000
      2     -27.4761      2.00000
      3     -27.4408      2.00000
      4     -27.4408      2.00000
      5     -27.4248      2.00000
      6     -27.4248      2.00000
      7     -27.4113      2.00000
      8     -27.4113      2.00000
      9     -10.9474      2.00000
     10     -10.9474      2.00000
     11     -10.7855      2.00000
     12     -10.7855      2.00000
     13     -10.7118      2.00000
     14     -10.7118      2.00000
     15     -10.4768      2.00000
     16     -10.4768      2.00000
     17     -10.3082      2.00000
     18     -10.3082      2.00000
     19     -10.2640      2.00000
     20     -10.2640      2.00000
     21     -10.2214      2.00000
     22     -10.2214      2.00000
     23     -10.1929      2.00000
     24     -10.1929      2.00000
     25     -10.1432      2.00000
     26     -10.1432      2.00000
     27     -10.1396      2.00000
     28     -10.1395      2.00000
     29     -10.1181      2.00000
     30     -10.1181      2.00000
     31     -10.0915      2.00000
     32     -10.0915      2.00000
     33      -6.1362      2.00000
     34      -6.1362      2.00000
     35      -5.3440      2.00000
     36      -5.3440      2.00000
     37      -5.1159      2.00000
     38      -5.1159      2.00000
     39      -4.9182      2.00000
     40      -4.9182      2.00000
     41      -4.7503      2.00000
     42      -4.7503      2.00000
     43      -4.5480      2.00000
     44      -4.5480      2.00000
     45       1.8753      2.00000
     46       1.8753      2.00000
     47       2.5043      2.00000
     48       2.5043      2.00000
     49       2.8988      2.00000
     50       2.8988      2.00000
     51       3.1631      2.00000
     52       3.1631      2.00000
     53       3.1664      2.00000
     54       3.1664      2.00000
     55       3.5743      2.00000
     56       3.5743      2.00000
     57       3.6150      2.00000
     58       3.6150      2.00000
     59       3.7033      2.00000
     60       3.7033      2.00000
     61       3.8493      2.00000
     62       3.8493      2.00000
     63       4.0335      2.00000
     64       4.0335      2.00000
     65       4.3443      2.00000
     66       4.3443      2.00000
     67       4.3702      2.00000
     68       4.3703      2.00000
     69       4.5205      2.00000
     70       4.5205      2.00000
     71       4.7185      2.00000
     72       4.7185      2.00000
     73       4.9055      2.00000
     74       4.9055      2.00000
     75       5.2961      2.00000
     76       5.2961      2.00000
     77       5.3615      2.00000
     78       5.3615      2.00000
     79       5.5700      2.00000
     80       5.5700      2.00000
     81       6.8338      2.00028
     82       6.8338      2.00028
     83       7.3702      1.40108
     84       7.3702      1.40106
     85       7.4330      0.88357
     86       7.4330      0.88353
     87       7.5024      0.35922
     88       7.5024      0.35922
     89       7.5468      0.12753
     90       7.5468      0.12752
     91       7.5646      0.06223
     92       7.5646      0.06222
     93       7.5832      0.00999
     94       7.5832      0.00998
     95       7.5942     -0.01373
     96       7.5942     -0.01373
     97       7.6058     -0.03341
     98       7.6058     -0.03342
     99       7.6125     -0.04263
    100       7.6125     -0.04263
    101       7.6173     -0.04820
    102       7.6173     -0.04820
    103       7.6647     -0.07091
    104       7.6647     -0.07091

 k-point    17 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4715      2.00000
      2     -27.4715      2.00000
      3     -27.4368      2.00000
      4     -27.4368      2.00000
      5     -27.4207      2.00000
      6     -27.4207      2.00000
      7     -27.4081      2.00000
      8     -27.4081      2.00000
      9     -10.9021      2.00000
     10     -10.9021      2.00000
     11     -10.7473      2.00000
     12     -10.7473      2.00000
     13     -10.6937      2.00000
     14     -10.6937      2.00000
     15     -10.4808      2.00000
     16     -10.4808      2.00000
     17     -10.3654      2.00000
     18     -10.3654      2.00000
     19     -10.3154      2.00000
     20     -10.3154      2.00000
     21     -10.2457      2.00000
     22     -10.2457      2.00000
     23     -10.2212      2.00000
     24     -10.2212      2.00000
     25     -10.2005      2.00000
     26     -10.2005      2.00000
     27     -10.1898      2.00000
     28     -10.1898      2.00000
     29     -10.1561      2.00000
     30     -10.1561      2.00000
     31     -10.1257      2.00000
     32     -10.1257      2.00000
     33      -5.9625      2.00000
     34      -5.9625      2.00000
     35      -5.2666      2.00000
     36      -5.2666      2.00000
     37      -5.0669      2.00000
     38      -5.0669      2.00000
     39      -4.9637      2.00000
     40      -4.9637      2.00000
     41      -4.8479      2.00000
     42      -4.8479      2.00000
     43      -4.6302      2.00000
     44      -4.6302      2.00000
     45       2.0917      2.00000
     46       2.0917      2.00000
     47       2.4667      2.00000
     48       2.4667      2.00000
     49       2.9377      2.00000
     50       2.9377      2.00000
     51       3.1002      2.00000
     52       3.1002      2.00000
     53       3.2817      2.00000
     54       3.2817      2.00000
     55       3.3929      2.00000
     56       3.3929      2.00000
     57       3.5525      2.00000
     58       3.5525      2.00000
     59       3.6755      2.00000
     60       3.6755      2.00000
     61       4.0007      2.00000
     62       4.0007      2.00000
     63       4.0087      2.00000
     64       4.0087      2.00000
     65       4.1061      2.00000
     66       4.1061      2.00000
     67       4.4014      2.00000
     68       4.4014      2.00000
     69       4.5179      2.00000
     70       4.5179      2.00000
     71       4.6275      2.00000
     72       4.6275      2.00000
     73       4.9148      2.00000
     74       4.9148      2.00000
     75       5.0314      2.00000
     76       5.0314      2.00000
     77       5.4595      2.00000
     78       5.4595      2.00000
     79       5.5578      2.00000
     80       5.5578      2.00000
     81       6.9932      2.01026
     82       6.9932      2.01026
     83       7.4013      1.15067
     84       7.4013      1.15065
     85       7.4492      0.74894
     86       7.4492      0.74893
     87       7.4853      0.47322
     88       7.4853      0.47321
     89       7.5421      0.14714
     90       7.5421      0.14714
     91       7.5505      0.11251
     92       7.5505      0.11251
     93       7.5808      0.01579
     94       7.5808      0.01579
     95       7.5893     -0.00367
     96       7.5893     -0.00367
     97       7.5930     -0.01130
     98       7.5930     -0.01130
     99       7.6107     -0.04025
    100       7.6107     -0.04025
    101       7.6188     -0.04982
    102       7.6188     -0.04982
    103       7.6615     -0.07086
    104       7.6615     -0.07086

 k-point    18 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4602      2.00000
      2     -27.4602      2.00000
      3     -27.4275      2.00000
      4     -27.4275      2.00000
      5     -27.4104      2.00000
      6     -27.4104      2.00000
      7     -27.4006      2.00000
      8     -27.4006      2.00000
      9     -10.7833      2.00000
     10     -10.7833      2.00000
     11     -10.7303      2.00000
     12     -10.7303      2.00000
     13     -10.6601      2.00000
     14     -10.6601      2.00000
     15     -10.5819      2.00000
     16     -10.5819      2.00000
     17     -10.5016      2.00000
     18     -10.5016      2.00000
     19     -10.4676      2.00000
     20     -10.4676      2.00000
     21     -10.3538      2.00000
     22     -10.3538      2.00000
     23     -10.3179      2.00000
     24     -10.3179      2.00000
     25     -10.2442      2.00000
     26     -10.2442      2.00000
     27     -10.2109      2.00000
     28     -10.2109      2.00000
     29     -10.1895      2.00000
     30     -10.1895      2.00000
     31     -10.1099      2.00000
     32     -10.1099      2.00000
     33      -5.5868      2.00000
     34      -5.5868      2.00000
     35      -5.2543      2.00000
     36      -5.2543      2.00000
     37      -5.1096      2.00000
     38      -5.1096      2.00000
     39      -5.0078      2.00000
     40      -5.0078      2.00000
     41      -4.8552      2.00000
     42      -4.8552      2.00000
     43      -4.8045      2.00000
     44      -4.8045      2.00000
     45       2.4220      2.00000
     46       2.4220      2.00000
     47       2.6297      2.00000
     48       2.6298      2.00000
     49       2.8210      2.00000
     50       2.8210      2.00000
     51       2.8959      2.00000
     52       2.8959      2.00000
     53       3.1160      2.00000
     54       3.1160      2.00000
     55       3.3095      2.00000
     56       3.3095      2.00000
     57       3.5325      2.00000
     58       3.5325      2.00000
     59       3.7953      2.00000
     60       3.7953      2.00000
     61       3.8744      2.00000
     62       3.8744      2.00000
     63       3.9369      2.00000
     64       3.9369      2.00000
     65       4.1968      2.00000
     66       4.1968      2.00000
     67       4.3714      2.00000
     68       4.3714      2.00000
     69       4.4611      2.00000
     70       4.4611      2.00000
     71       4.6291      2.00000
     72       4.6291      2.00000
     73       4.6596      2.00000
     74       4.6596      2.00000
     75       5.0247      2.00000
     76       5.0248      2.00000
     77       5.2329      2.00000
     78       5.2329      2.00000
     79       5.5000      2.00000
     80       5.5000      2.00000
     81       7.2714      1.94566
     82       7.2714      1.94565
     83       7.4419      0.80931
     84       7.4419      0.80930
     85       7.4699      0.58622
     86       7.4699      0.58622
     87       7.4878      0.45538
     88       7.4878      0.45537
     89       7.5132      0.29370
     90       7.5132      0.29369
     91       7.5330      0.18879
     92       7.5330      0.18879
     93       7.5603      0.07638
     94       7.5603      0.07638
     95       7.5622      0.07018
     96       7.5622      0.07018
     97       7.6041     -0.03088
     98       7.6041     -0.03088
     99       7.6231     -0.05408
    100       7.6231     -0.05408
    101       7.6326     -0.06150
    102       7.6326     -0.06150
    103       7.6648     -0.07091
    104       7.6648     -0.07091

 k-point    19 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4488      2.00000
      2     -27.4488      2.00000
      3     -27.4180      2.00000
      4     -27.4180      2.00000
      5     -27.3993      2.00000
      6     -27.3993      2.00000
      7     -27.3938      2.00000
      8     -27.3938      2.00000
      9     -10.9390      2.00000
     10     -10.9390      2.00000
     11     -10.7193      2.00000
     12     -10.7193      2.00000
     13     -10.6965      2.00000
     14     -10.6965      2.00000
     15     -10.6408      2.00000
     16     -10.6408      2.00000
     17     -10.5596      2.00000
     18     -10.5596      2.00000
     19     -10.4893      2.00000
     20     -10.4893      2.00000
     21     -10.4369      2.00000
     22     -10.4369      2.00000
     23     -10.3393      2.00000
     24     -10.3393      2.00000
     25     -10.2441      2.00000
     26     -10.2441      2.00000
     27     -10.2204      2.00000
     28     -10.2204      2.00000
     29     -10.1868      2.00000
     30     -10.1868      2.00000
     31     -10.0937      2.00000
     32     -10.0937      2.00000
     33      -5.5865      2.00000
     34      -5.5865      2.00000
     35      -5.2532      2.00000
     36      -5.2532      2.00000
     37      -5.1347      2.00000
     38      -5.1347      2.00000
     39      -5.0506      2.00000
     40      -5.0506      2.00000
     41      -4.7838      2.00000
     42      -4.7838      2.00000
     43      -4.7561      2.00000
     44      -4.7561      2.00000
     45       2.3965      2.00000
     46       2.3965      2.00000
     47       2.4995      2.00000
     48       2.4995      2.00000
     49       2.6151      2.00000
     50       2.6151      2.00000
     51       2.9278      2.00000
     52       2.9278      2.00000
     53       3.0761      2.00000
     54       3.0761      2.00000
     55       3.3546      2.00000
     56       3.3546      2.00000
     57       3.6249      2.00000
     58       3.6249      2.00000
     59       3.7225      2.00000
     60       3.7225      2.00000
     61       3.9024      2.00000
     62       3.9024      2.00000
     63       4.0737      2.00000
     64       4.0737      2.00000
     65       4.1668      2.00000
     66       4.1668      2.00000
     67       4.3197      2.00000
     68       4.3197      2.00000
     69       4.4508      2.00000
     70       4.4508      2.00000
     71       4.7082      2.00000
     72       4.7082      2.00000
     73       4.7566      2.00000
     74       4.7566      2.00000
     75       4.9294      2.00000
     76       4.9294      2.00000
     77       4.9747      2.00000
     78       4.9747      2.00000
     79       5.3330      2.00000
     80       5.3330      2.00000
     81       7.4150      1.03578
     82       7.4150      1.03576
     83       7.4417      0.81131
     84       7.4417      0.81130
     85       7.4679      0.60136
     86       7.4679      0.60133
     87       7.4833      0.48725
     88       7.4833      0.48724
     89       7.5146      0.28545
     90       7.5146      0.28543
     91       7.5416      0.14959
     92       7.5416      0.14958
     93       7.5507      0.11176
     94       7.5507      0.11176
     95       7.5572      0.08753
     96       7.5572      0.08753
     97       7.6255     -0.05619
     98       7.6255     -0.05619
     99       7.6375     -0.06440
    100       7.6375     -0.06440
    101       7.6573     -0.07053
    102       7.6573     -0.07053
    103       7.6840     -0.06827
    104       7.6844     -0.06818

 k-point    20 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4441      2.00000
      2     -27.4441      2.00000
      3     -27.4138      2.00000
      4     -27.4138      2.00000
      5     -27.3937      2.00000
      6     -27.3937      2.00000
      7     -27.3920      2.00000
      8     -27.3920      2.00000
      9     -11.0300      2.00000
     10     -11.0300      2.00000
     11     -10.7827      2.00000
     12     -10.7827      2.00000
     13     -10.7675      2.00000
     14     -10.7675      2.00000
     15     -10.6108      2.00000
     16     -10.6108      2.00000
     17     -10.5756      2.00000
     18     -10.5756      2.00000
     19     -10.4413      2.00000
     20     -10.4413      2.00000
     21     -10.3936      2.00000
     22     -10.3936      2.00000
     23     -10.3284      2.00000
     24     -10.3284      2.00000
     25     -10.3045      2.00000
     26     -10.3045      2.00000
     27     -10.2111      2.00000
     28     -10.2111      2.00000
     29     -10.1813      2.00000
     30     -10.1813      2.00000
     31     -10.0870      2.00000
     32     -10.0870      2.00000
     33      -5.6916      2.00000
     34      -5.6916      2.00000
     35      -5.2733      2.00000
     36      -5.2733      2.00000
     37      -5.2366      2.00000
     38      -5.2365      2.00000
     39      -4.8271      2.00000
     40      -4.8271      2.00000
     41      -4.8086      2.00000
     42      -4.8086      2.00000
     43      -4.7209      2.00000
     44      -4.7209      2.00000
     45       2.2491      2.00000
     46       2.2491      2.00000
     47       2.4486      2.00000
     48       2.4486      2.00000
     49       2.6141      2.00000
     50       2.6141      2.00000
     51       2.7783      2.00000
     52       2.7783      2.00000
     53       3.0892      2.00000
     54       3.0892      2.00000
     55       3.5470      2.00000
     56       3.5470      2.00000
     57       3.5936      2.00000
     58       3.5936      2.00000
     59       3.7292      2.00000
     60       3.7292      2.00000
     61       3.9662      2.00000
     62       3.9662      2.00000
     63       4.0736      2.00000
     64       4.0736      2.00000
     65       4.2098      2.00000
     66       4.2098      2.00000
     67       4.3411      2.00000
     68       4.3411      2.00000
     69       4.4745      2.00000
     70       4.4745      2.00000
     71       4.5434      2.00000
     72       4.5434      2.00000
     73       4.8801      2.00000
     74       4.8801      2.00000
     75       4.8942      2.00000
     76       4.8942      2.00000
     77       5.0041      2.00000
     78       5.0042      2.00000
     79       5.1971      2.00000
     80       5.1971      2.00000
     81       7.4139      1.04467
     82       7.4139      1.04464
     83       7.4213      0.98253
     84       7.4213      0.98252
     85       7.4773      0.53041
     86       7.4773      0.53041
     87       7.5032      0.35407
     88       7.5032      0.35404
     89       7.5278      0.21431
     90       7.5278      0.21430
     91       7.5345      0.18148
     92       7.5345      0.18146
     93       7.5542      0.09845
     94       7.5542      0.09844
     95       7.5613      0.07294
     96       7.5613      0.07292
     97       7.6384     -0.06485
     98       7.6384     -0.06487
     99       7.6568     -0.07048
    100       7.6570     -0.07050
    101       7.6617     -0.07087
    102       7.6618     -0.07087
    103       7.6932     -0.06563
    104       7.7002     -0.06318

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4708      2.00000
      2     -27.4708      2.00000
      3     -27.4451      2.00000
      4     -27.4451      2.00000
      5     -27.4241      2.00000
      6     -27.4241      2.00000
      7     -27.4126      2.00000
      8     -27.4126      2.00000
      9     -10.9037      2.00000
     10     -10.9037      2.00000
     11     -10.7851      2.00000
     12     -10.7851      2.00000
     13     -10.6882      2.00000
     14     -10.6882      2.00000
     15     -10.4768      2.00000
     16     -10.4768      2.00000
     17     -10.3521      2.00000
     18     -10.3521      2.00000
     19     -10.2654      2.00000
     20     -10.2654      2.00000
     21     -10.2298      2.00000
     22     -10.2298      2.00000
     23     -10.2081      2.00000
     24     -10.2081      2.00000
     25     -10.1499      2.00000
     26     -10.1499      2.00000
     27     -10.1416      2.00000
     28     -10.1416      2.00000
     29     -10.1299      2.00000
     30     -10.1299      2.00000
     31     -10.0952      2.00000
     32     -10.0952      2.00000
     33      -5.9707      2.00000
     34      -5.9707      2.00000
     35      -5.3289      2.00000
     36      -5.3289      2.00000
     37      -5.1567      2.00000
     38      -5.1567      2.00000
     39      -5.0059      2.00000
     40      -5.0059      2.00000
     41      -4.7572      2.00000
     42      -4.7572      2.00000
     43      -4.6030      2.00000
     44      -4.6030      2.00000
     45       2.0228      2.00000
     46       2.0228      2.00000
     47       2.5744      2.00000
     48       2.5744      2.00000
     49       2.9811      2.00000
     50       2.9811      2.00000
     51       3.1540      2.00000
     52       3.1540      2.00000
     53       3.2763      2.00000
     54       3.2763      2.00000
     55       3.3065      2.00000
     56       3.3065      2.00000
     57       3.4796      2.00000
     58       3.4796      2.00000
     59       3.6186      2.00000
     60       3.6186      2.00000
     61       3.8697      2.00000
     62       3.8697      2.00000
     63       3.9279      2.00000
     64       3.9279      2.00000
     65       4.2585      2.00000
     66       4.2585      2.00000
     67       4.4930      2.00000
     68       4.4930      2.00000
     69       4.6797      2.00000
     70       4.6797      2.00000
     71       4.6958      2.00000
     72       4.6958      2.00000
     73       4.9309      2.00000
     74       4.9309      2.00000
     75       5.1629      2.00000
     76       5.1629      2.00000
     77       5.3003      2.00000
     78       5.3003      2.00000
     79       5.7001      2.00000
     80       5.7001      2.00000
     81       6.9979      2.01116
     82       6.9979      2.01116
     83       7.3749      1.36519
     84       7.3749      1.36517
     85       7.4388      0.83495
     86       7.4388      0.83490
     87       7.4965      0.39702
     88       7.4965      0.39701
     89       7.5341      0.18363
     90       7.5341      0.18361
     91       7.5593      0.07984
     92       7.5593      0.07983
     93       7.5742      0.03316
     94       7.5742      0.03315
     95       7.5968     -0.01856
     96       7.5968     -0.01856
     97       7.6090     -0.03792
     98       7.6090     -0.03792
     99       7.6145     -0.04504
    100       7.6145     -0.04504
    101       7.6282     -0.05839
    102       7.6282     -0.05839
    103       7.6662     -0.07088
    104       7.6662     -0.07088

 k-point    22 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4663      2.00000
      2     -27.4663      2.00000
      3     -27.4413      2.00000
      4     -27.4413      2.00000
      5     -27.4200      2.00000
      6     -27.4200      2.00000
      7     -27.4094      2.00000
      8     -27.4094      2.00000
      9     -10.8625      2.00000
     10     -10.8625      2.00000
     11     -10.7495      2.00000
     12     -10.7495      2.00000
     13     -10.6755      2.00000
     14     -10.6755      2.00000
     15     -10.4708      2.00000
     16     -10.4708      2.00000
     17     -10.4034      2.00000
     18     -10.4034      2.00000
     19     -10.3086      2.00000
     20     -10.3086      2.00000
     21     -10.2529      2.00000
     22     -10.2529      2.00000
     23     -10.2160      2.00000
     24     -10.2160      2.00000
     25     -10.2116      2.00000
     26     -10.2116      2.00000
     27     -10.1985      2.00000
     28     -10.1985      2.00000
     29     -10.1686      2.00000
     30     -10.1686      2.00000
     31     -10.1449      2.00000
     32     -10.1449      2.00000
     33      -5.8247      2.00000
     34      -5.8247      2.00000
     35      -5.2621      2.00000
     36      -5.2620      2.00000
     37      -5.1220      2.00000
     38      -5.1220      2.00000
     39      -5.0049      2.00000
     40      -5.0049      2.00000
     41      -4.8339      2.00000
     42      -4.8339      2.00000
     43      -4.6893      2.00000
     44      -4.6893      2.00000
     45       2.1606      2.00000
     46       2.1606      2.00000
     47       2.5233      2.00000
     48       2.5233      2.00000
     49       2.9701      2.00000
     50       2.9701      2.00000
     51       3.0658      2.00000
     52       3.0658      2.00000
     53       3.1573      2.00000
     54       3.1573      2.00000
     55       3.3863      2.00000
     56       3.3863      2.00000
     57       3.5379      2.00000
     58       3.5379      2.00000
     59       3.5995      2.00000
     60       3.5995      2.00000
     61       3.8362      2.00000
     62       3.8362      2.00000
     63       4.0044      2.00000
     64       4.0044      2.00000
     65       4.1561      2.00000
     66       4.1561      2.00000
     67       4.4798      2.00000
     68       4.4798      2.00000
     69       4.5863      2.00000
     70       4.5863      2.00000
     71       4.7704      2.00000
     72       4.7704      2.00000
     73       4.8549      2.00000
     74       4.8549      2.00000
     75       5.0473      2.00000
     76       5.0473      2.00000
     77       5.3619      2.00000
     78       5.3619      2.00000
     79       5.6326      2.00000
     80       5.6326      2.00000
     81       7.1136      2.05275
     82       7.1136      2.05275
     83       7.4003      1.15880
     84       7.4004      1.15879
     85       7.4633      0.63692
     86       7.4633      0.63689
     87       7.4809      0.50418
     88       7.4809      0.50418
     89       7.5296      0.20548
     90       7.5296      0.20546
     91       7.5521      0.10645
     92       7.5521      0.10644
     93       7.5698      0.04586
     94       7.5698      0.04585
     95       7.5880     -0.00086
     96       7.5880     -0.00086
     97       7.6012     -0.02621
     98       7.6012     -0.02621
     99       7.6196     -0.05067
    100       7.6196     -0.05067
    101       7.6309     -0.06036
    102       7.6309     -0.06037
    103       7.6582     -0.07063
    104       7.6582     -0.07064

 k-point    23 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4552      2.00000
      2     -27.4552      2.00000
      3     -27.4319      2.00000
      4     -27.4319      2.00000
      5     -27.4099      2.00000
      6     -27.4099      2.00000
      7     -27.4017      2.00000
      8     -27.4017      2.00000
      9     -10.7610      2.00000
     10     -10.7610      2.00000
     11     -10.7232      2.00000
     12     -10.7231      2.00000
     13     -10.6660      2.00000
     14     -10.6660      2.00000
     15     -10.5923      2.00000
     16     -10.5923      2.00000
     17     -10.4934      2.00000
     18     -10.4934      2.00000
     19     -10.4306      2.00000
     20     -10.4306      2.00000
     21     -10.3702      2.00000
     22     -10.3702      2.00000
     23     -10.3205      2.00000
     24     -10.3205      2.00000
     25     -10.2532      2.00000
     26     -10.2532      2.00000
     27     -10.2192      2.00000
     28     -10.2192      2.00000
     29     -10.1925      2.00000
     30     -10.1925      2.00000
     31     -10.1386      2.00000
     32     -10.1386      2.00000
     33      -5.5290      2.00000
     34      -5.5290      2.00000
     35      -5.2626      2.00000
     36      -5.2626      2.00000
     37      -5.0907      2.00000
     38      -5.0907      2.00000
     39      -5.0051      2.00000
     40      -5.0051      2.00000
     41      -4.8815      2.00000
     42      -4.8815      2.00000
     43      -4.8329      2.00000
     44      -4.8329      2.00000
     45       2.3799      2.00000
     46       2.3799      2.00000
     47       2.5004      2.00000
     48       2.5004      2.00000
     49       2.6857      2.00000
     50       2.6857      2.00000
     51       3.0068      2.00000
     52       3.0068      2.00000
     53       3.1679      2.00000
     54       3.1679      2.00000
     55       3.3462      2.00000
     56       3.3462      2.00000
     57       3.5355      2.00000
     58       3.5355      2.00000
     59       3.6664      2.00000
     60       3.6664      2.00000
     61       3.8455      2.00000
     62       3.8455      2.00000
     63       3.9152      2.00000
     64       3.9152      2.00000
     65       4.1713      2.00000
     66       4.1713      2.00000
     67       4.4496      2.00000
     68       4.4496      2.00000
     69       4.5190      2.00000
     70       4.5190      2.00000
     71       4.6911      2.00000
     72       4.6911      2.00000
     73       4.7662      2.00000
     74       4.7662      2.00000
     75       5.0448      2.00000
     76       5.0448      2.00000
     77       5.3023      2.00000
     78       5.3023      2.00000
     79       5.4914      2.00000
     80       5.4914      2.00000
     81       7.2997      1.83767
     82       7.2997      1.83766
     83       7.4216      0.98009
     84       7.4216      0.98008
     85       7.4685      0.59683
     86       7.4685      0.59682
     87       7.5080      0.32459
     88       7.5080      0.32459
     89       7.5191      0.26016
     90       7.5191      0.26015
     91       7.5374      0.16827
     92       7.5374      0.16826
     93       7.5547      0.09632
     94       7.5547      0.09632
     95       7.5785      0.02177
     96       7.5785      0.02177
     97       7.6011     -0.02607
     98       7.6011     -0.02608
     99       7.6245     -0.05533
    100       7.6245     -0.05533
    101       7.6439     -0.06732
    102       7.6440     -0.06732
    103       7.6522     -0.06972
    104       7.6522     -0.06973

 k-point    24 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4441      2.00000
      2     -27.4441      2.00000
      3     -27.4221      2.00000
      4     -27.4221      2.00000
      5     -27.3990      2.00000
      6     -27.3990      2.00000
      7     -27.3945      2.00000
      8     -27.3945      2.00000
      9     -10.9113      2.00000
     10     -10.9113      2.00000
     11     -10.7655      2.00000
     12     -10.7655      2.00000
     13     -10.7235      2.00000
     14     -10.7235      2.00000
     15     -10.6126      2.00000
     16     -10.6126      2.00000
     17     -10.5377      2.00000
     18     -10.5377      2.00000
     19     -10.4840      2.00000
     20     -10.4840      2.00000
     21     -10.4265      2.00000
     22     -10.4265      2.00000
     23     -10.3144      2.00000
     24     -10.3144      2.00000
     25     -10.2585      2.00000
     26     -10.2585      2.00000
     27     -10.2297      2.00000
     28     -10.2297      2.00000
     29     -10.1807      2.00000
     30     -10.1807      2.00000
     31     -10.1258      2.00000
     32     -10.1258      2.00000
     33      -5.5258      2.00000
     34      -5.5258      2.00000
     35      -5.3128      2.00000
     36      -5.3128      2.00000
     37      -5.1584      2.00000
     38      -5.1584      2.00000
     39      -5.0075      2.00000
     40      -5.0075      2.00000
     41      -4.8219      2.00000
     42      -4.8219      2.00000
     43      -4.7224      2.00000
     44      -4.7224      2.00000
     45       2.2861      2.00000
     46       2.2861      2.00000
     47       2.4812      2.00000
     48       2.4812      2.00000
     49       2.7504      2.00000
     50       2.7504      2.00000
     51       2.8653      2.00000
     52       2.8653      2.00000
     53       3.0312      2.00000
     54       3.0312      2.00000
     55       3.3034      2.00000
     56       3.3034      2.00000
     57       3.4690      2.00000
     58       3.4690      2.00000
     59       3.6792      2.00000
     60       3.6792      2.00000
     61       3.9186      2.00000
     62       3.9186      2.00000
     63       3.9747      2.00000
     64       3.9747      2.00000
     65       4.2472      2.00000
     66       4.2472      2.00000
     67       4.3254      2.00000
     68       4.3254      2.00000
     69       4.5169      2.00000
     70       4.5169      2.00000
     71       4.7131      2.00000
     72       4.7131      2.00000
     73       4.8058      2.00000
     74       4.8058      2.00000
     75       4.9910      2.00000
     76       4.9910      2.00000
     77       5.1317      2.00000
     78       5.1317      2.00000
     79       5.4211      2.00000
     80       5.4211      2.00000
     81       7.3639      1.44855
     82       7.3639      1.44854
     83       7.4362      0.85709
     84       7.4362      0.85708
     85       7.4794      0.51510
     86       7.4794      0.51507
     87       7.4999      0.37485
     88       7.4999      0.37484
     89       7.5276      0.21570
     90       7.5276      0.21569
     91       7.5452      0.13382
     92       7.5452      0.13381
     93       7.5578      0.08536
     94       7.5578      0.08536
     95       7.5744      0.03277
     96       7.5744      0.03277
     97       7.6225     -0.05354
     98       7.6225     -0.05354
     99       7.6338     -0.06226
    100       7.6338     -0.06226
    101       7.6516     -0.06958
    102       7.6516     -0.06958
    103       7.6615     -0.07086
    104       7.6615     -0.07086

 k-point    25 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4396      2.00000
      2     -27.4396      2.00000
      3     -27.4180      2.00000
      4     -27.4180      2.00000
      5     -27.3935      2.00000
      6     -27.3935      2.00000
      7     -27.3925      2.00000
      8     -27.3925      2.00000
      9     -10.9969      2.00000
     10     -10.9969      2.00000
     11     -10.8344      2.00000
     12     -10.8344      2.00000
     13     -10.7719      2.00000
     14     -10.7719      2.00000
     15     -10.6439      2.00000
     16     -10.6439      2.00000
     17     -10.5154      2.00000
     18     -10.5154      2.00000
     19     -10.4457      2.00000
     20     -10.4457      2.00000
     21     -10.3970      2.00000
     22     -10.3970      2.00000
     23     -10.3010      2.00000
     24     -10.3010      2.00000
     25     -10.2797      2.00000
     26     -10.2797      2.00000
     27     -10.2355      2.00000
     28     -10.2355      2.00000
     29     -10.1772      2.00000
     30     -10.1772      2.00000
     31     -10.1186      2.00000
     32     -10.1186      2.00000
     33      -5.6044      2.00000
     34      -5.6044      2.00000
     35      -5.3470      2.00000
     36      -5.3470      2.00000
     37      -5.2491      2.00000
     38      -5.2491      2.00000
     39      -4.8996      2.00000
     40      -4.8996      2.00000
     41      -4.7433      2.00000
     42      -4.7433      2.00000
     43      -4.7037      2.00000
     44      -4.7037      2.00000
     45       2.2978      2.00000
     46       2.2978      2.00000
     47       2.4117      2.00000
     48       2.4117      2.00000
     49       2.6375      2.00000
     50       2.6376      2.00000
     51       2.8165      2.00000
     52       2.8165      2.00000
     53       3.0866      2.00000
     54       3.0866      2.00000
     55       3.2581      2.00000
     56       3.2581      2.00000
     57       3.4010      2.00000
     58       3.4010      2.00000
     59       3.7470      2.00000
     60       3.7470      2.00000
     61       3.9916      2.00000
     62       3.9916      2.00000
     63       4.0094      2.00000
     64       4.0094      2.00000
     65       4.2337      2.00000
     66       4.2337      2.00000
     67       4.3186      2.00000
     68       4.3186      2.00000
     69       4.5297      2.00000
     70       4.5297      2.00000
     71       4.6227      2.00000
     72       4.6227      2.00000
     73       4.8578      2.00000
     74       4.8578      2.00000
     75       4.9243      2.00000
     76       4.9243      2.00000
     77       5.2055      2.00000
     78       5.2055      2.00000
     79       5.3340      2.00000
     80       5.3340      2.00000
     81       7.3755      1.35996
     82       7.3755      1.35993
     83       7.4098      1.07955
     84       7.4098      1.07951
     85       7.5041      0.34832
     86       7.5041      0.34831
     87       7.5056      0.33906
     88       7.5056      0.33903
     89       7.5280      0.21339
     90       7.5280      0.21338
     91       7.5437      0.14026
     92       7.5437      0.14025
     93       7.5589      0.08136
     94       7.5589      0.08135
     95       7.5790      0.02053
     96       7.5790      0.02053
     97       7.6341     -0.06247
     98       7.6341     -0.06247
     99       7.6535     -0.06998
    100       7.6535     -0.06998
    101       7.6570     -0.07050
    102       7.6570     -0.07050
    103       7.6755     -0.07000
    104       7.6755     -0.07000

 k-point    26 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4597      2.00000
      2     -27.4597      2.00000
      3     -27.4561      2.00000
      4     -27.4561      2.00000
      5     -27.4223      2.00000
      6     -27.4223      2.00000
      7     -27.4151      2.00000
      8     -27.4151      2.00000
      9     -10.8622      2.00000
     10     -10.8622      2.00000
     11     -10.7787      2.00000
     12     -10.7787      2.00000
     13     -10.5993      2.00000
     14     -10.5993      2.00000
     15     -10.5522      2.00000
     16     -10.5522      2.00000
     17     -10.4205      2.00000
     18     -10.4205      2.00000
     19     -10.2478      2.00000
     20     -10.2478      2.00000
     21     -10.2336      2.00000
     22     -10.2336      2.00000
     23     -10.1818      2.00000
     24     -10.1818      2.00000
     25     -10.1810      2.00000
     26     -10.1810      2.00000
     27     -10.1652      2.00000
     28     -10.1652      2.00000
     29     -10.1265      2.00000
     30     -10.1265      2.00000
     31     -10.1019      2.00000
     32     -10.1019      2.00000
     33      -5.6483      2.00000
     34      -5.6483      2.00000
     35      -5.5199      2.00000
     36      -5.5199      2.00000
     37      -5.1731      2.00000
     38      -5.1731      2.00000
     39      -5.0592      2.00000
     40      -5.0592      2.00000
     41      -4.7834      2.00000
     42      -4.7834      2.00000
     43      -4.6485      2.00000
     44      -4.6485      2.00000
     45       2.3363      2.00000
     46       2.3363      2.00000
     47       2.5062      2.00000
     48       2.5062      2.00000
     49       2.8136      2.00000
     50       2.8136      2.00000
     51       3.2528      2.00000
     52       3.2528      2.00000
     53       3.3254      2.00000
     54       3.3254      2.00000
     55       3.3513      2.00000
     56       3.3513      2.00000
     57       3.4138      2.00000
     58       3.4138      2.00000
     59       3.5712      2.00000
     60       3.5712      2.00000
     61       3.7678      2.00000
     62       3.7678      2.00000
     63       3.8676      2.00000
     64       3.8676      2.00000
     65       4.2088      2.00000
     66       4.2088      2.00000
     67       4.2492      2.00000
     68       4.2492      2.00000
     69       4.6673      2.00000
     70       4.6673      2.00000
     71       4.7826      2.00000
     72       4.7826      2.00000
     73       5.0376      2.00000
     74       5.0376      2.00000
     75       5.2897      2.00000
     76       5.2897      2.00000
     77       5.4089      2.00000
     78       5.4089      2.00000
     79       5.5386      2.00000
     80       5.5387      2.00000
     81       7.1893      2.06900
     82       7.1893      2.06900
     83       7.3651      1.43997
     84       7.3651      1.43997
     85       7.4779      0.52591
     86       7.4779      0.52590
     87       7.4800      0.51070
     88       7.4800      0.51070
     89       7.5065      0.33357
     90       7.5065      0.33357
     91       7.5311      0.19805
     92       7.5311      0.19804
     93       7.5924     -0.01020
     94       7.5925     -0.01021
     95       7.5934     -0.01216
     96       7.5934     -0.01217
     97       7.6107     -0.04023
     98       7.6107     -0.04023
     99       7.6115     -0.04132
    100       7.6115     -0.04132
    101       7.6352     -0.06312
    102       7.6352     -0.06312
    103       7.6802     -0.06915
    104       7.6802     -0.06915

 k-point    27 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4555      2.00000
      2     -27.4555      2.00000
      3     -27.4520      2.00000
      4     -27.4520      2.00000
      5     -27.4184      2.00000
      6     -27.4184      2.00000
      7     -27.4117      2.00000
      8     -27.4117      2.00000
      9     -10.8237      2.00000
     10     -10.8237      2.00000
     11     -10.7499      2.00000
     12     -10.7499      2.00000
     13     -10.5912      2.00000
     14     -10.5912      2.00000
     15     -10.5646      2.00000
     16     -10.5646      2.00000
     17     -10.4103      2.00000
     18     -10.4103      2.00000
     19     -10.2892      2.00000
     20     -10.2892      2.00000
     21     -10.2584      2.00000
     22     -10.2584      2.00000
     23     -10.2450      2.00000
     24     -10.2450      2.00000
     25     -10.2144      2.00000
     26     -10.2144      2.00000
     27     -10.1887      2.00000
     28     -10.1887      2.00000
     29     -10.1782      2.00000
     30     -10.1782      2.00000
     31     -10.1683      2.00000
     32     -10.1683      2.00000
     33      -5.5689      2.00000
     34      -5.5689      2.00000
     35      -5.4289      2.00000
     36      -5.4289      2.00000
     37      -5.1143      2.00000
     38      -5.1143      2.00000
     39      -5.0366      2.00000
     40      -5.0366      2.00000
     41      -4.8596      2.00000
     42      -4.8596      2.00000
     43      -4.7278      2.00000
     44      -4.7278      2.00000
     45       2.3208      2.00000
     46       2.3208      2.00000
     47       2.5022      2.00000
     48       2.5022      2.00000
     49       2.7929      2.00000
     50       2.7929      2.00000
     51       3.0572      2.00000
     52       3.0572      2.00000
     53       3.2977      2.00000
     54       3.2977      2.00000
     55       3.4095      2.00000
     56       3.4095      2.00000
     57       3.4278      2.00000
     58       3.4278      2.00000
     59       3.5728      2.00000
     60       3.5728      2.00000
     61       3.8608      2.00000
     62       3.8608      2.00000
     63       3.8717      2.00000
     64       3.8717      2.00000
     65       4.0091      2.00000
     66       4.0091      2.00000
     67       4.4995      2.00000
     68       4.4995      2.00000
     69       4.7979      2.00000
     70       4.7979      2.00000
     71       4.8612      2.00000
     72       4.8612      2.00000
     73       4.8685      2.00000
     74       4.8685      2.00000
     75       5.0420      2.00000
     76       5.0420      2.00000
     77       5.3421      2.00000
     78       5.3421      2.00000
     79       5.6065      2.00000
     80       5.6065      2.00000
     81       7.2439      2.01428
     82       7.2439      2.01427
     83       7.4057      1.11385
     84       7.4057      1.11384
     85       7.4747      0.55004
     86       7.4747      0.55003
     87       7.4819      0.49746
     88       7.4819      0.49746
     89       7.5068      0.33168
     90       7.5068      0.33167
     91       7.5346      0.18098
     92       7.5346      0.18098
     93       7.5759      0.02850
     94       7.5759      0.02850
     95       7.5947     -0.01466
     96       7.5947     -0.01466
     97       7.6119     -0.04181
     98       7.6119     -0.04181
     99       7.6133     -0.04355
    100       7.6133     -0.04355
    101       7.6350     -0.06299
    102       7.6350     -0.06299
    103       7.6577     -0.07058
    104       7.6577     -0.07058

 k-point    28 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4447      2.00000
      2     -27.4447      2.00000
      3     -27.4420      2.00000
      4     -27.4420      2.00000
      5     -27.4085      2.00000
      6     -27.4085      2.00000
      7     -27.4034      2.00000
      8     -27.4034      2.00000
      9     -10.7325      2.00000
     10     -10.7325      2.00000
     11     -10.7198      2.00000
     12     -10.7198      2.00000
     13     -10.6541      2.00000
     14     -10.6541      2.00000
     15     -10.6358      2.00000
     16     -10.6358      2.00000
     17     -10.4243      2.00000
     18     -10.4243      2.00000
     19     -10.4148      2.00000
     20     -10.4148      2.00000
     21     -10.3676      2.00000
     22     -10.3676      2.00000
     23     -10.3625      2.00000
     24     -10.3625      2.00000
     25     -10.2751      2.00000
     26     -10.2751      2.00000
     27     -10.2345      2.00000
     28     -10.2345      2.00000
     29     -10.1908      2.00000
     30     -10.1908      2.00000
     31     -10.1586      2.00000
     32     -10.1586      2.00000
     33      -5.4492      2.00000
     34      -5.4492      2.00000
     35      -5.2916      2.00000
     36      -5.2916      2.00000
     37      -5.0723      2.00000
     38      -5.0723      2.00000
     39      -4.9964      2.00000
     40      -4.9964      2.00000
     41      -4.9089      2.00000
     42      -4.9089      2.00000
     43      -4.8667      2.00000
     44      -4.8667      2.00000
     45       2.2962      2.00000
     46       2.2962      2.00000
     47       2.4407      2.00000
     48       2.4407      2.00000
     49       2.6648      2.00000
     50       2.6648      2.00000
     51       3.0024      2.00000
     52       3.0024      2.00000
     53       3.1637      2.00000
     54       3.1637      2.00000
     55       3.3760      2.00000
     56       3.3760      2.00000
     57       3.4858      2.00000
     58       3.4858      2.00000
     59       3.6376      2.00000
     60       3.6376      2.00000
     61       3.8246      2.00000
     62       3.8246      2.00000
     63       3.8840      2.00000
     64       3.8840      2.00000
     65       4.1767      2.00000
     66       4.1767      2.00000
     67       4.5092      2.00000
     68       4.5092      2.00000
     69       4.5954      2.00000
     70       4.5954      2.00000
     71       4.8370      2.00000
     72       4.8370      2.00000
     73       4.9021      2.00000
     74       4.9021      2.00000
     75       4.9739      2.00000
     76       4.9739      2.00000
     77       5.1697      2.00000
     78       5.1697      2.00000
     79       5.6281      2.00000
     80       5.6281      2.00000
     81       7.3079      1.79935
     82       7.3079      1.79935
     83       7.4549      0.70311
     84       7.4549      0.70310
     85       7.4598      0.66416
     86       7.4598      0.66415
     87       7.4858      0.46963
     88       7.4858      0.46963
     89       7.5384      0.16367
     90       7.5384      0.16367
     91       7.5389      0.16137
     92       7.5389      0.16136
     93       7.5617      0.07175
     94       7.5617      0.07174
     95       7.5969     -0.01874
     96       7.5969     -0.01874
     97       7.6027     -0.02862
     98       7.6027     -0.02862
     99       7.6074     -0.03571
    100       7.6074     -0.03571
    101       7.6402     -0.06575
    102       7.6402     -0.06575
    103       7.6422     -0.06664
    104       7.6422     -0.06664

 k-point    29 :       0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4338      2.00000
      2     -27.4338      2.00000
      3     -27.4323      2.00000
      4     -27.4323      2.00000
      5     -27.3984      2.00000
      6     -27.3984      2.00000
      7     -27.3955      2.00000
      8     -27.3955      2.00000
      9     -10.8571      2.00000
     10     -10.8571      2.00000
     11     -10.8352      2.00000
     12     -10.8352      2.00000
     13     -10.6920      2.00000
     14     -10.6920      2.00000
     15     -10.6765      2.00000
     16     -10.6765      2.00000
     17     -10.4996      2.00000
     18     -10.4996      2.00000
     19     -10.4639      2.00000
     20     -10.4639      2.00000
     21     -10.3579      2.00000
     22     -10.3579      2.00000
     23     -10.3466      2.00000
     24     -10.3466      2.00000
     25     -10.2667      2.00000
     26     -10.2667      2.00000
     27     -10.2516      2.00000
     28     -10.2516      2.00000
     29     -10.1723      2.00000
     30     -10.1723      2.00000
     31     -10.1555      2.00000
     32     -10.1555      2.00000
     33      -5.4380      2.00000
     34      -5.4380      2.00000
     35      -5.3807      2.00000
     36      -5.3807      2.00000
     37      -5.1163      2.00000
     38      -5.1163      2.00000
     39      -5.0931      2.00000
     40      -5.0931      2.00000
     41      -4.7668      2.00000
     42      -4.7668      2.00000
     43      -4.7378      2.00000
     44      -4.7378      2.00000
     45       2.3472      2.00000
     46       2.3472      2.00000
     47       2.3526      2.00000
     48       2.3526      2.00000
     49       2.5813      2.00000
     50       2.5813      2.00000
     51       2.9488      2.00000
     52       2.9488      2.00000
     53       3.1373      2.00000
     54       3.1373      2.00000
     55       3.2567      2.00000
     56       3.2567      2.00000
     57       3.3533      2.00000
     58       3.3533      2.00000
     59       3.6330      2.00000
     60       3.6330      2.00000
     61       3.8991      2.00000
     62       3.8991      2.00000
     63       3.9156      2.00000
     64       3.9157      2.00000
     65       4.3085      2.00000
     66       4.3085      2.00000
     67       4.4283      2.00000
     68       4.4283      2.00000
     69       4.4463      2.00000
     70       4.4463      2.00000
     71       4.6593      2.00000
     72       4.6593      2.00000
     73       4.9390      2.00000
     74       4.9390      2.00000
     75       4.9549      2.00000
     76       4.9549      2.00000
     77       5.2338      2.00000
     78       5.2338      2.00000
     79       5.5956      2.00000
     80       5.5956      2.00000
     81       7.3309      1.67282
     82       7.3309      1.67281
     83       7.4361      0.85737
     84       7.4361      0.85737
     85       7.4936      0.41609
     86       7.4936      0.41609
     87       7.4972      0.39231
     88       7.4972      0.39230
     89       7.5413      0.15064
     90       7.5413      0.15063
     91       7.5469      0.12691
     92       7.5469      0.12691
     93       7.5706      0.04361
     94       7.5706      0.04359
     95       7.5765      0.02710
     96       7.5765      0.02708
     97       7.6198     -0.05088
     98       7.6198     -0.05088
     99       7.6230     -0.05399
    100       7.6231     -0.05410
    101       7.6529     -0.06986
    102       7.6529     -0.06986
    103       7.6628     -0.07090
    104       7.6671     -0.07085

 k-point    30 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4288      2.00000
      2     -27.4288      2.00000
      3     -27.4287      2.00000
      4     -27.4287      2.00000
      5     -27.3931      2.00000
      6     -27.3931      2.00000
      7     -27.3931      2.00000
      8     -27.3931      2.00000
      9     -10.9210      2.00000
     10     -10.9210      2.00000
     11     -10.9210      2.00000
     12     -10.9210      2.00000
     13     -10.7289      2.00000
     14     -10.7289      2.00000
     15     -10.7289      2.00000
     16     -10.7289      2.00000
     17     -10.4529      2.00000
     18     -10.4529      2.00000
     19     -10.4529      2.00000
     20     -10.4529      2.00000
     21     -10.3349      2.00000
     22     -10.3349      2.00000
     23     -10.3349      2.00000
     24     -10.3348      2.00000
     25     -10.2621      2.00000
     26     -10.2621      2.00000
     27     -10.2621      2.00000
     28     -10.2621      2.00000
     29     -10.1606      2.00000
     30     -10.1606      2.00000
     31     -10.1606      2.00000
     32     -10.1606      2.00000
     33      -5.4629      2.00000
     34      -5.4629      2.00000
     35      -5.4629      2.00000
     36      -5.4629      2.00000
     37      -5.1293      2.00000
     38      -5.1293      2.00000
     39      -5.1293      2.00000
     40      -5.1293      2.00000
     41      -4.6757      2.00000
     42      -4.6757      2.00000
     43      -4.6757      2.00000
     44      -4.6757      2.00000
     45       2.3282      2.00000
     46       2.3282      2.00000
     47       2.3282      2.00000
     48       2.3282      2.00000
     49       2.8494      2.00000
     50       2.8494      2.00000
     51       2.8494      2.00000
     52       2.8494      2.00000
     53       2.9776      2.00000
     54       2.9776      2.00000
     55       2.9776      2.00000
     56       2.9776      2.00000
     57       3.5506      2.00000
     58       3.5506      2.00000
     59       3.5506      2.00000
     60       3.5506      2.00000
     61       3.9644      2.00000
     62       3.9644      2.00000
     63       3.9644      2.00000
     64       3.9644      2.00000
     65       4.2151      2.00000
     66       4.2151      2.00000
     67       4.2151      2.00000
     68       4.2151      2.00000
     69       4.6243      2.00000
     70       4.6243      2.00000
     71       4.6243      2.00000
     72       4.6243      2.00000
     73       4.9028      2.00000
     74       4.9028      2.00000
     75       4.9028      2.00000
     76       4.9028      2.00000
     77       5.4575      2.00000
     78       5.4575      2.00000
     79       5.4575      2.00000
     80       5.4575      2.00000
     81       7.3822      1.30695
     82       7.3822      1.30694
     83       7.3822      1.30691
     84       7.3823      1.30690
     85       7.5053      0.34076
     86       7.5053      0.34074
     87       7.5053      0.34074
     88       7.5053      0.34072
     89       7.5420      0.14765
     90       7.5420      0.14764
     91       7.5420      0.14764
     92       7.5420      0.14763
     93       7.5732      0.03616
     94       7.5732      0.03615
     95       7.5732      0.03615
     96       7.5732      0.03615
     97       7.6406     -0.06591
     98       7.6406     -0.06591
     99       7.6406     -0.06591
    100       7.6406     -0.06591
    101       7.6735     -0.07028
    102       7.6735     -0.07028
    103       7.6735     -0.07028
    104       7.6735     -0.07028


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


 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
 23.269 -17.215   0.022   0.002  -0.000  -0.013  -0.002   0.000
-17.215   8.630  -0.011  -0.001   0.000   0.008   0.001  -0.000
  0.022  -0.011  12.067   0.000   0.000  -5.956  -0.001  -0.000
  0.002  -0.001   0.000  12.071   0.000  -0.001  -5.963   0.000
 -0.000   0.000   0.000   0.000  12.077  -0.000   0.000  -5.964
 -0.013   0.008  -5.956  -0.001  -0.000  14.237   0.001  -0.000
 -0.002   0.001  -0.001  -5.963   0.000   0.001  14.247  -0.000
  0.000  -0.000  -0.000   0.000  -5.964  -0.000  -0.000  14.246
  0.000  -0.000  -0.000  -0.000   0.007   0.000  -0.000  -0.004
  0.000   0.000  -0.000   0.008  -0.000  -0.000  -0.004  -0.000
  0.001   0.000  -0.003   0.003   0.000   0.002  -0.001  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.004  -0.001  -0.006  -0.000  -0.000   0.003   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.015  -0.000   0.000   0.008
 -0.000  -0.000  -0.000  -0.015   0.000   0.001   0.008   0.000
 -0.002  -0.001   0.007  -0.005  -0.000  -0.003   0.003   0.000
 -0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000
 -0.007   0.002   0.012   0.000   0.000  -0.006  -0.000  -0.000
 -0.002   0.001  -0.002   0.003  -0.000   0.001  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.006   0.000   0.000  -0.002
 -0.000   0.000   0.002   0.000   0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004  -0.000   0.001  -0.004   0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.000   0.000  -0.001
  0.002  -0.001   0.001  -0.002   0.000  -0.000   0.002  -0.000
 -0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000   0.001
 -0.002   0.001  -0.001   0.003  -0.000   0.001  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.006   0.000   0.000  -0.002
 -0.000   0.000   0.002   0.000   0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004  -0.000   0.001  -0.004   0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.000   0.000  -0.001
  0.002  -0.001   0.001  -0.002   0.000  -0.000   0.002  -0.000
  0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.961  -0.109   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.001  -0.000   0.001  -0.000   0.000   0.001
 -0.109   0.633  -0.001  -0.001  -0.000   0.001   0.001   0.000   0.000   0.033   0.001   0.000   0.027  -0.000   0.006   0.001
  0.001  -0.001   2.027   0.002   0.000  -0.019  -0.002   0.000   0.000  -0.011   0.008   0.000  -0.020  -0.000  -0.001   0.001
  0.000  -0.001   0.002   2.029   0.000  -0.002  -0.020   0.000  -0.000   0.006  -0.008  -0.000   0.014  -0.000  -0.001  -0.001
 -0.000  -0.000   0.000   0.000   2.026   0.000   0.000  -0.018  -0.032   0.000   0.000   0.023  -0.000  -0.005   0.000  -0.000
 -0.000   0.001  -0.019  -0.002   0.000   0.008   0.001   0.000   0.000   0.005  -0.004  -0.000   0.007  -0.000   0.001  -0.001
  0.000   0.001  -0.002  -0.020   0.000   0.001   0.008   0.000   0.000  -0.004   0.002   0.000  -0.005  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.018   0.000   0.000   0.008   0.011   0.000   0.000  -0.009   0.000   0.002  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.032  -0.000   0.000   0.011   0.424   0.000  -0.000   0.173   0.000   0.065   0.000  -0.000
 -0.002   0.033  -0.011   0.006   0.000   0.005  -0.004   0.000   0.000   0.388  -0.083   0.000   0.081   0.000   0.060  -0.015
 -0.001   0.001   0.008  -0.008   0.000  -0.004   0.002  -0.000  -0.000  -0.083   0.434   0.000  -0.001  -0.000  -0.015   0.065
 -0.000   0.000  -0.000   0.000   0.023   0.000   0.000  -0.009   0.173   0.000   0.000   0.425  -0.000   0.031   0.000  -0.000
  0.001   0.027  -0.020   0.014  -0.000   0.007  -0.005   0.000   0.000   0.081  -0.001  -0.000   0.377  -0.000   0.016   0.001
 -0.000  -0.000  -0.000  -0.000  -0.005  -0.000   0.000   0.002   0.065   0.000  -0.000   0.031  -0.000   0.011   0.000  -0.000
  0.000   0.006  -0.001  -0.001   0.000   0.001  -0.001  -0.000   0.000   0.060  -0.015   0.000   0.016   0.000   0.010  -0.003
  0.001   0.001   0.001  -0.001  -0.000  -0.001   0.000  -0.000  -0.000  -0.015   0.065  -0.000   0.001  -0.000  -0.003   0.010
  0.000   0.000   0.000   0.000   0.003   0.000  -0.000  -0.002   0.031   0.000  -0.000   0.067  -0.000   0.006   0.000  -0.000
  0.001   0.004  -0.001   0.002   0.000   0.001  -0.001  -0.000   0.000   0.016   0.001   0.000   0.056  -0.000   0.003   0.000
  0.021  -0.211   0.001   0.091  -0.000  -0.015  -0.053  -0.000   0.000  -0.010   0.344  -0.000   0.236   0.000  -0.000   0.054
  0.000   0.000  -0.000   0.000   0.160  -0.000  -0.000  -0.087  -0.119  -0.000   0.000   0.088   0.000  -0.017   0.000   0.000
  0.003   0.102   0.006  -0.054   0.000  -0.000   0.033   0.000  -0.000   0.174   0.232   0.000   0.272   0.000   0.027   0.035
  0.009  -0.089  -0.081   0.008   0.000   0.041   0.001   0.000   0.000   0.166  -0.394  -0.000  -0.155  -0.000   0.023  -0.062
  0.000   0.000   0.000  -0.000   0.040  -0.000   0.000  -0.013   0.234   0.000   0.000   0.246   0.000   0.040   0.000  -0.000
 -0.013   0.178   0.069   0.000  -0.000  -0.044  -0.011   0.000   0.000   0.125  -0.016   0.000   0.158  -0.000   0.020  -0.002
 -0.000   0.000  -0.000   0.000  -0.043   0.000  -0.000   0.012   0.225  -0.000  -0.000   0.215   0.000   0.035   0.000  -0.000
 -0.023   0.234  -0.009  -0.111   0.000   0.018   0.059  -0.000  -0.000   0.045  -0.376  -0.000  -0.307   0.000   0.003  -0.061
  0.000  -0.000  -0.000  -0.000  -0.195  -0.000  -0.000   0.099   0.176   0.000   0.000  -0.124   0.000   0.022  -0.000  -0.000
 -0.002  -0.112  -0.003   0.069   0.000  -0.001  -0.038   0.000   0.000  -0.216  -0.282   0.000  -0.292   0.000  -0.032  -0.042
 -0.009   0.081   0.099  -0.012   0.000  -0.048   0.001  -0.000   0.000  -0.203   0.435  -0.000   0.177   0.000  -0.028   0.070
  0.000   0.000  -0.000   0.000  -0.043   0.000  -0.000   0.014  -0.263  -0.000   0.000  -0.290   0.000  -0.045  -0.000   0.000
  0.014  -0.201  -0.088  -0.006   0.000   0.051   0.013  -0.000   0.000  -0.152   0.013   0.000  -0.173  -0.000  -0.023   0.002
  0.000  -0.000   0.000   0.000   0.046   0.000  -0.000  -0.013  -0.268  -0.000  -0.000  -0.243   0.000  -0.041   0.000   0.000


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


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0662: real time      0.0662
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.6582: real time      0.6583
    STRESS:  cpu time      1.0828: real time      1.0829
    FORCOR:  cpu time      0.0071: real time      0.0071
    FORHAR:  cpu time      0.0021: real time      0.0021
    MIXING:  cpu time      0.0004: real time      0.0004
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   626.27891   626.27891   626.27891
  Ewald   -3474.51200 -3712.98282 -3624.98945    -0.00000    -0.00002     0.00000
  Hartree   547.24623   444.58611   485.42003    -0.00000     0.00000    -0.00000
  E(xc)    -690.20540  -690.99194  -690.85869     0.00000     0.00000     0.00000
  Local    -664.15670  -324.32229  -452.46382     0.00000     0.00001     0.00000
  n-local  1396.27824  1397.92138  1397.60044    -0.48558    -0.00059    -0.00008
  augment  -371.11474  -369.08395  -368.41530    -0.00000    -0.00000     0.00000
  Kinetic  2630.38644  2628.84211  2627.69088     1.14310     0.00152     0.00054
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.20099     0.24753     0.26300     0.00000     0.00000     0.00000
  in kB       0.70408     0.86708     0.92129     0.00000     0.00000     0.00000
  external pressure =        0.83 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      457.37
      direct lattice vectors                 reciprocal lattice vectors
     4.008863153  0.000000000  0.000000000     0.249447278 -0.000000000  0.000000000
     0.000000000  7.436090489  0.000000000    -0.000000000  0.134479267  0.000000000
     0.000000000  0.000000000 15.342788662     0.000000000  0.000000000  0.065177200

  length of vectors
     4.008863153  7.436090489 15.342788662     0.249447278  0.134479267  0.065177200


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.130E-13 -.314E+02 -.589E+01   0.136E-14 0.303E+02 0.584E+01   0.704E-17 0.110E+01 0.318E-01   0.547E-15 0.641E-03 -.103E-03
   0.767E-13 0.314E+02 0.589E+01   -.190E-13 -.303E+02 -.584E+01   0.238E-16 -.110E+01 -.318E-01   -.357E-14 -.641E-03 0.103E-03
   0.811E-15 -.314E+02 0.589E+01   0.116E-13 0.303E+02 -.584E+01   0.136E-17 0.110E+01 -.318E-01   -.809E-14 0.641E-03 0.103E-03
   0.577E-13 0.314E+02 -.589E+01   -.536E-14 -.303E+02 0.584E+01   0.324E-17 -.110E+01 0.318E-01   -.184E-14 -.641E-03 -.103E-03
   -.139E-13 -.146E+01 -.420E+01   0.173E-13 0.100E+01 0.391E+01   -.227E-17 0.435E+00 0.304E+00   0.299E-14 -.215E-02 0.183E-03
   0.450E-13 0.146E+01 0.420E+01   -.905E-14 -.100E+01 -.391E+01   -.509E-17 -.435E+00 -.304E+00   -.127E-13 0.215E-02 -.183E-03
   0.106E-13 -.146E+01 0.420E+01   0.873E-14 0.100E+01 -.391E+01   -.307E-17 0.435E+00 -.304E+00   0.150E-13 -.215E-02 -.183E-03
   0.840E-13 0.146E+01 -.420E+01   -.286E-13 -.100E+01 0.391E+01   -.285E-17 -.435E+00 0.304E+00   -.217E-13 0.215E-02 0.183E-03
   -.843E-14 0.466E+01 -.131E+02   0.380E-13 -.419E+01 0.134E+02   0.511E-18 -.458E+00 -.307E+00   -.465E-14 0.162E-02 -.297E-02
   -.224E-13 -.466E+01 0.131E+02   -.229E-13 0.419E+01 -.134E+02   -.595E-19 0.458E+00 0.307E+00   -.570E-14 -.162E-02 0.297E-02
   -.283E-13 0.466E+01 0.131E+02   -.750E-14 -.419E+01 -.134E+02   -.662E-18 -.458E+00 0.307E+00   0.906E-14 0.162E-02 0.297E-02
   -.311E-13 -.466E+01 -.131E+02   0.187E-14 0.419E+01 0.134E+02   0.208E-18 0.458E+00 -.307E+00   -.127E-13 -.162E-02 -.297E-02
   -.181E-13 0.164E+02 -.696E-01   -.102E-13 -.168E+02 0.564E+00   -.203E-17 0.479E+00 -.496E+00   0.105E-13 0.442E-03 0.358E-02
   -.250E-13 -.164E+02 0.694E-01   0.886E-14 0.168E+02 -.564E+00   0.173E-17 -.479E+00 0.496E+00   -.148E-13 -.442E-03 -.358E-02
   0.335E-16 0.164E+02 0.694E-01   -.883E-14 -.168E+02 -.564E+00   0.185E-17 0.479E+00 0.496E+00   0.116E-13 0.442E-03 -.358E-02
   -.459E-14 -.164E+02 -.695E-01   -.366E-13 0.168E+02 0.564E+00   -.187E-17 -.479E+00 -.496E+00   -.150E-13 -.442E-03 0.358E-02
   0.274E-14 -.225E+02 -.670E+01   0.373E-13 0.215E+02 0.604E+01   -.176E-17 0.943E+00 0.665E+00   0.154E-14 -.289E-02 -.390E-02
   0.584E-14 0.225E+02 0.670E+01   -.452E-14 -.215E+02 -.604E+01   0.423E-17 -.943E+00 -.665E+00   -.586E-14 0.289E-02 0.390E-02
   -.133E-13 -.225E+02 0.670E+01   -.170E-13 0.215E+02 -.604E+01   -.552E-17 0.943E+00 -.665E+00   -.641E-14 -.289E-02 0.390E-02
   -.344E-13 0.225E+02 -.670E+01   0.799E-14 -.215E+02 0.604E+01   0.568E-17 -.943E+00 0.665E+00   0.716E-14 0.289E-02 -.390E-02
 -----------------------------------------------------------------------------------------------
   0.969E-13 0.264E-02 -.186E-02   -.366E-13 -.391E-13 0.542E-13   0.245E-16 0.111E-15 0.111E-15   -.546E-13 0.757E-08 0.131E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.00222      1.91528      0.65373        -0.000000     -0.006052     -0.019948
      3.00665      5.52081     14.68905         0.000000      0.006052      0.019948
      1.00222      5.63332      7.01766        -0.000000     -0.006052      0.019948
      3.00665      1.80277      8.32513         0.000000      0.006052     -0.019948
      1.00222      0.99477     12.14653        -0.000000     -0.018608      0.015298
      3.00665      6.44132      3.19626         0.000000      0.018608     -0.015298
      1.00222      4.71282     10.86766        -0.000000     -0.018608     -0.015298
      3.00665      2.72327      4.47513         0.000000      0.018608      0.015298
      1.00222      1.10321      3.38730         0.000000      0.012030     -0.003649
      3.00665      6.33288     11.95548        -0.000000     -0.012030      0.003649
      1.00222      4.82126      4.28409         0.000000      0.012030      0.003649
      3.00665      2.61484     11.05870        -0.000000     -0.012030     -0.003649
      1.00222      2.74983      6.60386         0.000000      0.017379      0.002948
      3.00665      4.68626      8.73893        -0.000000     -0.017379     -0.002948
      1.00222      6.46787      1.06753         0.000000      0.017379     -0.002948
      3.00665      0.96822     14.27526        -0.000000     -0.017379      0.002948
      3.00665      3.63956      1.64185        -0.000000     -0.003399     -0.001436
      1.00222      3.79653     13.70094         0.000000      0.003399      0.001436
      3.00665      7.35761      6.02955        -0.000000     -0.003399      0.001436
      1.00222      0.07848      9.31324         0.000000      0.003399     -0.001436
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.002642     -0.001857


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -136.82122460 eV

  energy  without entropy=     -136.67820339  energy(sigma->0) =     -136.77355086
 
 d Force = 0.4145632E-03[ 0.377E-03, 0.452E-03]  d Energy = 0.6896474E-03-0.275E-03
 d Force =-0.3094283E+00[-0.310E+00,-0.308E+00]  d Ewald  =-0.2871333E+01 0.256E+01


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


    POTLOK:  cpu time      0.0108: real time      0.0108


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


 stress matrix after NEB project (eV)
      0.20099      0.00000      0.00000
      0.00000      0.24753      0.00000
      0.00000      0.00000      0.26300
  FORCES: max atom, RMS     0.024090    0.017304
  FORCE total and by dimension    0.077388    0.019948
  Stress total and by dimension    0.413324    0.263001
 Conjugate gradient step on ions:
 trial-energy change:   -0.000690  1 .order   -0.000659   -0.000781   -0.000537
  (g-gl).g = 0.120E-02      g.g   = 0.126E-02  gl.gl    = 0.916E-03
 g(Force)  = 0.389E-03   g(Stress)= 0.873E-03 ortho     = 0.973E-05
 gamma     =   1.30675
 trial     =   0.61298
 opt step  =   1.95926  (harmonic =   1.95926) maximal distance =0.00859822
 next E    =  -136.821784   (d E  =  -0.00125)


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


    WAVPRE:  cpu time      0.0023: real time      0.0123
    FEWALD:  cpu time      0.0003: real time      0.0003
    GENKIN:  cpu time      0.0089: real time      0.0089
    ORTHCH:  cpu time      0.2114: real time      0.2115
     LOOP+:  cpu time     28.3987: real time     28.4938


--------------------------------------- Iteration     12(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0072: real time      0.0076
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      2.5291: real time      2.5296
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0666: real time      0.0666
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.6092: real time      2.6102

 eigenvalue-minimisations  :  8088
 total energy-change (2. order) : 0.7679047E-03  (-0.1300960E+00)
 number of electron     168.0000023 magnetization 
 augmentation part      -19.3888538 magnetization 

 Broyden mixing:
  rms(total) = 0.64006E-01    rms(broyden)= 0.63985E-01
  rms(prec ) = 0.74071E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.32328494
  Ewald energy   TEWEN  =    -10806.15147317
  -Hartree energ DENC   =     -1477.15405418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.12129314
  PAW double counting   =     13361.41301508   -13137.27793162
  entropy T*S    EENTRO =        -0.16575886
  eigenvalues    EBANDS =      -726.23700364
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82046513 eV

  energy without entropy =     -136.65470627  energy(sigma->0) =     -136.76521218


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0074: real time      0.0176
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time      3.1225: real time      3.1230
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.0667: real time      0.0667
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2032: real time      3.2139

 eigenvalue-minimisations  : 10592
 total energy-change (2. order) :-0.1421101E+00  (-0.7504767E-01)
 number of electron     168.0000022 magnetization 
 augmentation part      -19.4586536 magnetization 

 Broyden mixing:
  rms(total) = 0.76231E+00    rms(broyden)= 0.76224E+00
  rms(prec ) = 0.10098E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0411
  0.0411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.32328494
  Ewald energy   TEWEN  =    -10806.15147317
  -Hartree energ DENC   =     -1479.68864527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.18465464
  PAW double counting   =     13342.25649590   -13118.33451051
  entropy T*S    EENTRO =        -0.07784073
  eigenvalues    EBANDS =      -723.78270418
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.96257522 eV

  energy without entropy =     -136.88473449  energy(sigma->0) =     -136.93662831


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




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0077: real time      0.0190
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.4360: real time      3.4391
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0661: real time      0.0662
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.5164: real time      3.5307

 eigenvalue-minimisations  : 11688
 total energy-change (2. order) : 0.1365571E+00  (-0.6394207E-01)
 number of electron     168.0000022 magnetization 
 augmentation part      -19.4521803 magnetization 

 Broyden mixing:
  rms(total) = 0.81549E-01    rms(broyden)= 0.81110E-01
  rms(prec ) = 0.10530E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4302
  0.8247  0.0356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.32328494
  Ewald energy   TEWEN  =    -10806.15147317
  -Hartree energ DENC   =     -1479.70562711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.18440541
  PAW double counting   =     13342.21620296   -13118.30319708
  entropy T*S    EENTRO =        -0.13953074
  eigenvalues    EBANDS =      -723.55824654
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82601816 eV

  energy without entropy =     -136.68648742  energy(sigma->0) =     -136.77950791


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0078: real time      0.0161
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.1870: real time      3.1940
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0671: real time      0.0673
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2680: real time      3.2835

 eigenvalue-minimisations  : 10168
 total energy-change (2. order) : 0.2052077E-02  (-0.6397216E-02)
 number of electron     168.0000023 magnetization 
 augmentation part      -19.4747634 magnetization 

 Broyden mixing:
  rms(total) = 0.27745E-01    rms(broyden)= 0.27710E-01
  rms(prec ) = 0.33855E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4951
  0.0356  0.7249  0.7249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.32328494
  Ewald energy   TEWEN  =    -10806.15147317
  -Hartree energ DENC   =     -1479.84097310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.20156883
  PAW double counting   =     13338.84402410   -13114.87887362
  entropy T*S    EENTRO =        -0.13843716
  eigenvalues    EBANDS =      -723.49125007
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82396608 eV

  energy without entropy =     -136.68552892  energy(sigma->0) =     -136.77782036


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0074: real time      0.0161
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      3.3422: real time      3.3664
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0659: real time      0.0663
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4221: real time      3.4552

 eigenvalue-minimisations  : 11368
 total energy-change (2. order) : 0.1124547E-02  (-0.5017092E-03)
 number of electron     168.0000023 magnetization 
 augmentation part      -19.4432653 magnetization 

 Broyden mixing:
  rms(total) = 0.16731E-01    rms(broyden)= 0.16716E-01
  rms(prec ) = 0.20245E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5262
  0.0356  0.7867  0.7867  0.4959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.32328494
  Ewald energy   TEWEN  =    -10806.15147317
  -Hartree energ DENC   =     -1479.61940211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.20057840
  PAW double counting   =     13339.28939818   -13115.24803628
  entropy T*S    EENTRO =        -0.14528120
  eigenvalues    EBANDS =      -723.78007348
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82284154 eV

  energy without entropy =     -136.67756034  energy(sigma->0) =     -136.77441447


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0077: real time      0.0163
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      3.2643: real time      3.2757
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0664: real time      0.0664
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3450: real time      3.3650

 eigenvalue-minimisations  : 10760
 total energy-change (2. order) : 0.3580469E-03  ( 0.4330435E-05)
 number of electron     168.0000023 magnetization 
 augmentation part      -19.4591529 magnetization 

 Broyden mixing:
  rms(total) = 0.89607E-02    rms(broyden)= 0.89503E-02
  rms(prec ) = 0.93931E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7448
  1.2652  1.2652  0.0356  0.6967  0.4613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.32328494
  Ewald energy   TEWEN  =    -10806.15147317
  -Hartree energ DENC   =     -1479.82022992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.20376111
  PAW double counting   =     13341.43654842   -13117.38412434
  entropy T*S    EENTRO =        -0.14326488
  eigenvalues    EBANDS =      -723.59514882
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82248349 eV

  energy without entropy =     -136.67921861  energy(sigma->0) =     -136.77472853


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0074: real time      0.0163
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      2.9362: real time      2.9365
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0664: real time      0.0664
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0163: real time      3.0255

 eigenvalue-minimisations  :  9664
 total energy-change (2. order) : 0.2257318E-03  ( 0.1041336E-03)
 number of electron     168.0000023 magnetization 
 augmentation part      -19.4522053 magnetization 

 Broyden mixing:
  rms(total) = 0.53374E-02    rms(broyden)= 0.53353E-02
  rms(prec ) = 0.60491E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9303
  2.2821  0.0356  1.2039  0.8150  0.8150  0.4300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.32328494
  Ewald energy   TEWEN  =    -10806.15147317
  -Hartree energ DENC   =     -1479.80433733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.20318230
  PAW double counting   =     13345.86788582   -13121.76427222
  entropy T*S    EENTRO =        -0.14411223
  eigenvalues    EBANDS =      -723.66057904
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82225776 eV

  energy without entropy =     -136.67814553  energy(sigma->0) =     -136.77422035


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0077: real time      0.0159
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      2.5433: real time      2.5754
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0662: real time      0.0662
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.6236: real time      2.6640

 eigenvalue-minimisations  :  8008
 total energy-change (2. order) : 0.1289494E-03  ( 0.9220345E-04)
 number of electron     168.0000023 magnetization 
 augmentation part      -19.4497593 magnetization 

 Broyden mixing:
  rms(total) = 0.21473E-02    rms(broyden)= 0.21327E-02
  rms(prec ) = 0.23749E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9221
  2.5060  0.0356  1.0532  1.0532  0.7517  0.4389  0.6165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.32328494
  Ewald energy   TEWEN  =    -10806.15147317
  -Hartree energ DENC   =     -1479.88199569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.20547530
  PAW double counting   =     13348.92781634   -13124.78612246
  entropy T*S    EENTRO =        -0.14490526
  eigenvalues    EBANDS =      -723.62237199
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82212881 eV

  energy without entropy =     -136.67722355  energy(sigma->0) =     -136.77382705


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0078: real time      0.0167
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.9842: real time      1.9861
       DOS:  cpu time      0.0023: real time      0.0035
    CHARGE:  cpu time      0.0667: real time      0.0667
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.0651: real time      2.0771

 eigenvalue-minimisations  :  5496
 total energy-change (2. order) : 0.8312227E-04  ( 0.7403403E-04)
 number of electron     168.0000023 magnetization 
 augmentation part      -19.4520845 magnetization 

 Broyden mixing:
  rms(total) = 0.12880E-02    rms(broyden)= 0.12862E-02
  rms(prec ) = 0.13867E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8953
  2.2171  1.4186  0.0356  0.9334  0.9334  0.4282  0.5981  0.5981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.32328494
  Ewald energy   TEWEN  =    -10806.15147317
  -Hartree energ DENC   =     -1479.92194508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.20656738
  PAW double counting   =     13349.12808800   -13124.99228536
  entropy T*S    EENTRO =        -0.14444711
  eigenvalues    EBANDS =      -723.57799846
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82204569 eV

  energy without entropy =     -136.67759857  energy(sigma->0) =     -136.77389665


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0081: real time      0.0161
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.9133: real time      1.9171
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0656: real time      0.0656
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9932: real time      2.0050

 eigenvalue-minimisations  :  5272
 total energy-change (2. order) : 0.5821542E-04  ( 0.5704072E-04)
 number of electron     168.0000023 magnetization 
 augmentation part      -19.4518993 magnetization 

 Broyden mixing:
  rms(total) = 0.98699E-03    rms(broyden)= 0.98307E-03
  rms(prec ) = 0.10307E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8812
  1.9127  1.9127  0.0356  0.9760  0.9760  0.6166  0.6166  0.4423  0.4423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.32328494
  Ewald energy   TEWEN  =    -10806.15147317
  -Hartree energ DENC   =     -1479.91867241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.20687533
  PAW double counting   =     13349.08762380   -13124.95588058
  entropy T*S    EENTRO =        -0.14457612
  eigenvalues    EBANDS =      -723.57733244
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82198747 eV

  energy without entropy =     -136.67741135  energy(sigma->0) =     -136.77379543


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0091: real time      0.0181
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.8818: real time      1.8835
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0650: real time      0.0665
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9624: real time      1.9745

 eigenvalue-minimisations  :  5136
 total energy-change (2. order) : 0.4332203E-04  ( 0.4287647E-04)
 number of electron     168.0000023 magnetization 
 augmentation part      -19.4522382 magnetization 

 Broyden mixing:
  rms(total) = 0.76984E-03    rms(broyden)= 0.76709E-03
  rms(prec ) = 0.78990E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9372
  2.0538  2.0538  0.0356  0.9941  0.9941  0.8961  0.8961  0.6200  0.4395  0.3886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.32328494
  Ewald energy   TEWEN  =    -10806.15147317
  -Hartree energ DENC   =     -1479.92172608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.20725706
  PAW double counting   =     13349.15236614   -13125.02364473
  entropy T*S    EENTRO =        -0.14454109
  eigenvalues    EBANDS =      -723.57163040
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82194415 eV

  energy without entropy =     -136.67740306  energy(sigma->0) =     -136.77376378


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




--------------------------------------- Iteration     12(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0168: real time      0.0171
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.8229: real time      1.8246
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0670: real time      0.0670
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.9131: real time      1.9151

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.3271510E-04  ( 0.3260811E-04)
 number of electron     168.0000023 magnetization 
 augmentation part      -19.4518401 magnetization 

 Broyden mixing:
  rms(total) = 0.86948E-03    rms(broyden)= 0.86645E-03
  rms(prec ) = 0.98053E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0487
  2.4758  2.4758  0.0356  1.1960  1.1960  1.0461  1.0461  0.6403  0.6403  0.4332
  0.3509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.32328494
  Ewald energy   TEWEN  =    -10806.15147317
  -Hartree energ DENC   =     -1479.92022990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.20761399
  PAW double counting   =     13349.22830600   -13125.10250588
  entropy T*S    EENTRO =        -0.14464966
  eigenvalues    EBANDS =      -723.57042093
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82191143 eV

  energy without entropy =     -136.67726177  energy(sigma->0) =     -136.77369488


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0077: real time      0.0158
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.8397: real time      1.8431
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0664: real time      0.0664
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.9201: real time      1.9317

 eigenvalue-minimisations  :  4936
 total energy-change (2. order) : 0.2497422E-04  ( 0.2496780E-04)
 number of electron     168.0000023 magnetization 
 augmentation part      -19.4516270 magnetization 

 Broyden mixing:
  rms(total) = 0.10627E-02    rms(broyden)= 0.10604E-02
  rms(prec ) = 0.13749E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1150
  2.7826  2.7826  1.4648  1.4648  0.0356  1.0481  1.0481  0.7606  0.6066  0.6066
  0.4333  0.3467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.32328494
  Ewald energy   TEWEN  =    -10806.15147317
  -Hartree energ DENC   =     -1479.91783312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.20799710
  PAW double counting   =     13349.35606389   -13125.23330095
  entropy T*S    EENTRO =        -0.14474146
  eigenvalues    EBANDS =      -723.57004687
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82188646 eV

  energy without entropy =     -136.67714500  energy(sigma->0) =     -136.77363931


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




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0179
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.7506: real time      1.7540
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0673: real time      0.0673
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.8317: real time      1.8457

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.1956596E-04  ( 0.1894826E-04)
 number of electron     168.0000023 magnetization 
 augmentation part      -19.4517829 magnetization 

 Broyden mixing:
  rms(total) = 0.24030E-03    rms(broyden)= 0.23768E-03
  rms(prec ) = 0.24991E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0807
  2.6688  2.3848  2.3848  1.3273  0.0356  1.0050  1.0050  0.7237  0.6267  0.6267
  0.4323  0.4848  0.3441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.32328494
  Ewald energy   TEWEN  =    -10806.15147317
  -Hartree energ DENC   =     -1479.92123200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.20820166
  PAW double counting   =     13349.47037981   -13125.35009056
  entropy T*S    EENTRO =        -0.14462922
  eigenvalues    EBANDS =      -723.56447153
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82186689 eV

  energy without entropy =     -136.67723768  energy(sigma->0) =     -136.77365715


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




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0072: real time      0.0164
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.7465: real time      1.7499
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0661: real time      0.0661
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.8264: real time      1.8388

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.1477311E-04  ( 0.1470135E-04)
 number of electron     168.0000023 magnetization 
 augmentation part      -19.4518023 magnetization 

 Broyden mixing:
  rms(total) = 0.54023E-03    rms(broyden)= 0.53926E-03
  rms(prec ) = 0.68984E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0245
  2.8761  2.3635  2.3635  1.3245  0.0356  0.9986  0.9986  0.7359  0.6279  0.6279
  0.4321  0.4729  0.3445  0.1408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.32328494
  Ewald energy   TEWEN  =    -10806.15147317
  -Hartree energ DENC   =     -1479.92076018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.20816721
  PAW double counting   =     13349.50747603   -13125.38696453
  entropy T*S    EENTRO =        -0.14462910
  eigenvalues    EBANDS =      -723.56511650
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82185212 eV

  energy without entropy =     -136.67722302  energy(sigma->0) =     -136.77364242


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




--------------------------------------- Iteration     12(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0072: real time      0.0155
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.7382: real time      1.7415
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0664: real time      0.0664
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.8182: real time      1.8298

 eigenvalue-minimisations  :  4504
 total energy-change (2. order) : 0.1161255E-04  ( 0.1155369E-04)
 number of electron     168.0000023 magnetization 
 augmentation part      -19.4517234 magnetization 

 Broyden mixing:
  rms(total) = 0.83330E-03    rms(broyden)= 0.83292E-03
  rms(prec ) = 0.10734E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9826
  2.4669  2.3355  2.3355  1.3540  0.9929  0.9929  0.0356  0.7681  0.7681  0.6225
  0.6225  0.4334  0.4667  0.3490  0.1958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.32328494
  Ewald energy   TEWEN  =    -10806.15147317
  -Hartree energ DENC   =     -1479.92056705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.20817905
  PAW double counting   =     13349.51711672   -13125.39679185
  entropy T*S    EENTRO =        -0.14463931
  eigenvalues    EBANDS =      -723.56511301
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82184051 eV

  energy without entropy =     -136.67720120  energy(sigma->0) =     -136.77362740


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




--------------------------------------- Iteration     12(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0161
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      1.7677: real time      1.7707
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7808: real time      1.7927

 eigenvalue-minimisations  :  4400
 total energy-change (2. order) : 0.8656347E-05  ( 0.9006829E-05)
 number of electron     168.0000023 magnetization 
 augmentation part      -19.4517234 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       625.32328494
  Ewald energy   TEWEN  =    -10806.15147317
  -Hartree energ DENC   =     -1479.92171540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.20810362
  PAW double counting   =     13349.49794040   -13125.37676946
  entropy T*S    EENTRO =        -0.14459109
  eigenvalues    EBANDS =      -723.56477487
  atomic energy  EATOM  =     11826.30816317
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.82183185 eV

  energy without entropy =     -136.67724076  energy(sigma->0) =     -136.77363482


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




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -77.0046       2 -77.0046       3 -77.0046       4 -77.0046       5 -76.9700
       6 -76.9700       7 -76.9700       8 -76.9700       9 -84.4643      10 -84.4643
      11 -84.4643      12 -84.4644      13 -84.3805      14 -84.3805      15 -84.3805
      16 -84.3805      17 -84.1690      18 -84.1690      19 -84.1690      20 -84.1690
 
 
 
 E-fermi :   7.4018     XC(G=0): -10.3167     alpha+bet :-14.1573

 Fermi energy:         7.4018152731

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4982      2.00000
      2     -27.4918      2.00000
      3     -27.4626      2.00000
      4     -27.4592      2.00000
      5     -27.4437      2.00000
      6     -27.4420      2.00000
      7     -27.4308      2.00000
      8     -27.4289      2.00000
      9     -10.9712      2.00000
     10     -10.9668      2.00000
     11     -10.8641      2.00000
     12     -10.7600      2.00000
     13     -10.7078      2.00000
     14     -10.6035      2.00000
     15     -10.5448      2.00000
     16     -10.4873      2.00000
     17     -10.4798      2.00000
     18     -10.3464      2.00000
     19     -10.2520      2.00000
     20     -10.2512      2.00000
     21     -10.2455      2.00000
     22     -10.2333      2.00000
     23     -10.2192      2.00000
     24     -10.1854      2.00000
     25     -10.1692      2.00000
     26     -10.1588      2.00000
     27     -10.1461      2.00000
     28     -10.1422      2.00000
     29     -10.1368      2.00000
     30     -10.1236      2.00000
     31     -10.1206      2.00000
     32     -10.1075      2.00000
     33      -6.3251      2.00000
     34      -5.8322      2.00000
     35      -5.6166      2.00000
     36      -5.2723      2.00000
     37      -5.1819      2.00000
     38      -5.0475      2.00000
     39      -4.9374      2.00000
     40      -4.9302      2.00000
     41      -4.7977      2.00000
     42      -4.6872      2.00000
     43      -4.6540      2.00000
     44      -4.5189      2.00000
     45       1.8413      2.00000
     46       1.9673      2.00000
     47       2.2746      2.00000
     48       2.5281      2.00000
     49       2.7860      2.00000
     50       3.0097      2.00000
     51       3.1402      2.00000
     52       3.1715      2.00000
     53       3.2362      2.00000
     54       3.2420      2.00000
     55       3.4233      2.00000
     56       3.4492      2.00000
     57       3.5804      2.00000
     58       3.6981      2.00000
     59       3.7333      2.00000
     60       3.8115      2.00000
     61       3.8716      2.00000
     62       3.8766      2.00000
     63       3.8945      2.00000
     64       4.1602      2.00000
     65       4.2139      2.00000
     66       4.3338      2.00000
     67       4.4234      2.00000
     68       4.4288      2.00000
     69       4.4409      2.00000
     70       4.5433      2.00000
     71       4.5570      2.00000
     72       4.8260      2.00000
     73       4.8667      2.00000
     74       4.9042      2.00000
     75       4.9847      2.00000
     76       5.1935      2.00000
     77       5.2720      2.00000
     78       5.3036      2.00000
     79       5.7626      2.00000
     80       5.7659      2.00000
     81       6.5916      2.00000
     82       7.0657      2.03882
     83       7.2568      1.93674
     84       7.3669      1.29016
     85       7.4107      0.92513
     86       7.4401      0.68279
     87       7.4943      0.30260
     88       7.4956      0.29500
     89       7.5035      0.25047
     90       7.5220      0.15923
     91       7.5450      0.06928
     92       7.5499      0.05360
     93       7.5628      0.01751
     94       7.5723     -0.00461
     95       7.5728     -0.00560
     96       7.5828     -0.02445
     97       7.5875     -0.03196
     98       7.5903     -0.03610
     99       7.5997     -0.04794
    100       7.6010     -0.04944
    101       7.6011     -0.04952
    102       7.6034     -0.05189
    103       7.6254     -0.06687
    104       7.6552     -0.07040

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4935      2.00000
      2     -27.4876      2.00000
      3     -27.4582      2.00000
      4     -27.4554      2.00000
      5     -27.4395      2.00000
      6     -27.4380      2.00000
      7     -27.4278      2.00000
      8     -27.4257      2.00000
      9     -10.9244      2.00000
     10     -10.9232      2.00000
     11     -10.8203      2.00000
     12     -10.7322      2.00000
     13     -10.6807      2.00000
     14     -10.6067      2.00000
     15     -10.5557      2.00000
     16     -10.4915      2.00000
     17     -10.4797      2.00000
     18     -10.3563      2.00000
     19     -10.3410      2.00000
     20     -10.3261      2.00000
     21     -10.2963      2.00000
     22     -10.2478      2.00000
     23     -10.2470      2.00000
     24     -10.2314      2.00000
     25     -10.2236      2.00000
     26     -10.2166      2.00000
     27     -10.1996      2.00000
     28     -10.1896      2.00000
     29     -10.1754      2.00000
     30     -10.1606      2.00000
     31     -10.1574      2.00000
     32     -10.1247      2.00000
     33      -6.1309      2.00000
     34      -5.6740      2.00000
     35      -5.5395      2.00000
     36      -5.1931      2.00000
     37      -5.1137      2.00000
     38      -5.0097      2.00000
     39      -5.0027      2.00000
     40      -4.9887      2.00000
     41      -4.9009      2.00000
     42      -4.7743      2.00000
     43      -4.7130      2.00000
     44      -4.6103      2.00000
     45       2.0536      2.00000
     46       2.1674      2.00000
     47       2.3424      2.00000
     48       2.6112      2.00000
     49       2.6680      2.00000
     50       2.9241      2.00000
     51       3.0863      2.00000
     52       3.1792      2.00000
     53       3.2080      2.00000
     54       3.3095      2.00000
     55       3.3584      2.00000
     56       3.3855      2.00000
     57       3.4065      2.00000
     58       3.6955      2.00000
     59       3.8382      2.00000
     60       3.8521      2.00000
     61       3.9195      2.00000
     62       3.9246      2.00000
     63       3.9785      2.00000
     64       4.0385      2.00000
     65       4.1132      2.00000
     66       4.1313      2.00000
     67       4.1610      2.00000
     68       4.3292      2.00000
     69       4.4208      2.00000
     70       4.5326      2.00000
     71       4.7042      2.00000
     72       4.8235      2.00000
     73       4.8264      2.00000
     74       4.8375      2.00000
     75       4.9665      2.00000
     76       5.1192      2.00000
     77       5.2126      2.00000
     78       5.2902      2.00000
     79       5.6550      2.00000
     80       5.7101      2.00000
     81       6.8137      2.00026
     82       7.1823      2.06504
     83       7.2826      1.83670
     84       7.4055      0.96924
     85       7.4304      0.76068
     86       7.4510      0.59706
     87       7.4765      0.41415
     88       7.4812      0.38311
     89       7.5097      0.21799
     90       7.5235      0.15238
     91       7.5330      0.11308
     92       7.5354      0.10352
     93       7.5369      0.09808
     94       7.5619      0.01966
     95       7.5685      0.00381
     96       7.5699      0.00065
     97       7.5809     -0.02126
     98       7.5940     -0.04116
     99       7.5948     -0.04221
    100       7.5979     -0.04597
    101       7.5983     -0.04642
    102       7.6138     -0.06054
    103       7.6227     -0.06571
    104       7.6607     -0.06956

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4815      2.00000
      2     -27.4772      2.00000
      3     -27.4484      2.00000
      4     -27.4461      2.00000
      5     -27.4291      2.00000
      6     -27.4283      2.00000
      7     -27.4203      2.00000
      8     -27.4183      2.00000
      9     -10.8089      2.00000
     10     -10.8015      2.00000
     11     -10.7511      2.00000
     12     -10.7104      2.00000
     13     -10.7019      2.00000
     14     -10.6654      2.00000
     15     -10.6562      2.00000
     16     -10.5280      2.00000
     17     -10.5148      2.00000
     18     -10.5145      2.00000
     19     -10.4899      2.00000
     20     -10.4569      2.00000
     21     -10.3771      2.00000
     22     -10.3749      2.00000
     23     -10.3712      2.00000
     24     -10.3177      2.00000
     25     -10.3075      2.00000
     26     -10.2919      2.00000
     27     -10.2234      2.00000
     28     -10.2210      2.00000
     29     -10.2174      2.00000
     30     -10.1630      2.00000
     31     -10.1429      2.00000
     32     -10.1117      2.00000
     33      -5.6803      2.00000
     34      -5.4675      2.00000
     35      -5.3359      2.00000
     36      -5.2675      2.00000
     37      -5.1350      2.00000
     38      -5.0989      2.00000
     39      -5.0579      2.00000
     40      -5.0000      2.00000
     41      -4.8696      2.00000
     42      -4.8464      2.00000
     43      -4.8452      2.00000
     44      -4.8061      2.00000
     45       2.4154      2.00000
     46       2.4799      2.00000
     47       2.5805      2.00000
     48       2.6553      2.00000
     49       2.7036      2.00000
     50       2.8189      2.00000
     51       2.8495      2.00000
     52       2.9103      2.00000
     53       3.0179      2.00000
     54       3.1409      2.00000
     55       3.2901      2.00000
     56       3.4100      2.00000
     57       3.4648      2.00000
     58       3.5124      2.00000
     59       3.7680      2.00000
     60       3.7825      2.00000
     61       3.8936      2.00000
     62       3.8955      2.00000
     63       3.9874      2.00000
     64       4.0741      2.00000
     65       4.0765      2.00000
     66       4.1214      2.00000
     67       4.1880      2.00000
     68       4.2145      2.00000
     69       4.4777      2.00000
     70       4.4895      2.00000
     71       4.5428      2.00000
     72       4.7317      2.00000
     73       4.8830      2.00000
     74       4.8949      2.00000
     75       4.8952      2.00000
     76       4.9727      2.00000
     77       5.0530      2.00000
     78       5.2800      2.00000
     79       5.3165      2.00000
     80       5.5271      2.00000
     81       7.2018      2.05028
     82       7.3378      1.51250
     83       7.3645      1.30953
     84       7.4461      0.63537
     85       7.4549      0.56812
     86       7.4624      0.51219
     87       7.4627      0.51016
     88       7.4730      0.43768
     89       7.4967      0.28869
     90       7.5064      0.23520
     91       7.5119      0.20701
     92       7.5241      0.14971
     93       7.5295      0.12696
     94       7.5328      0.11370
     95       7.5427      0.07727
     96       7.5572      0.03209
     97       7.5663      0.00880
     98       7.5962     -0.04387
     99       7.5977     -0.04577
    100       7.6119     -0.05917
    101       7.6198     -0.06425
    102       7.6283     -0.06794
    103       7.6420     -0.07074
    104       7.6547     -0.07046

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4692      2.00000
      2     -27.4670      2.00000
      3     -27.4382      2.00000
      4     -27.4369      2.00000
      5     -27.4178      2.00000
      6     -27.4173      2.00000
      7     -27.4133      2.00000
      8     -27.4115      2.00000
      9     -10.9645      2.00000
     10     -10.9435      2.00000
     11     -10.7676      2.00000
     12     -10.7423      2.00000
     13     -10.6742      2.00000
     14     -10.6718      2.00000
     15     -10.6703      2.00000
     16     -10.6410      2.00000
     17     -10.6090      2.00000
     18     -10.5845      2.00000
     19     -10.5471      2.00000
     20     -10.5069      2.00000
     21     -10.4315      2.00000
     22     -10.4131      2.00000
     23     -10.3661      2.00000
     24     -10.3502      2.00000
     25     -10.2738      2.00000
     26     -10.2677      2.00000
     27     -10.2618      2.00000
     28     -10.2548      2.00000
     29     -10.2048      2.00000
     30     -10.1772      2.00000
     31     -10.1195      2.00000
     32     -10.1020      2.00000
     33      -5.6244      2.00000
     34      -5.5617      2.00000
     35      -5.3163      2.00000
     36      -5.2173      2.00000
     37      -5.1807      2.00000
     38      -5.1450      2.00000
     39      -5.1336      2.00000
     40      -4.9508      2.00000
     41      -4.8325      2.00000
     42      -4.8009      2.00000
     43      -4.7890      2.00000
     44      -4.7488      2.00000
     45       2.3489      2.00000
     46       2.3770      2.00000
     47       2.4293      2.00000
     48       2.5250      2.00000
     49       2.5834      2.00000
     50       2.7836      2.00000
     51       2.7951      2.00000
     52       3.0325      2.00000
     53       3.0713      2.00000
     54       3.0852      2.00000
     55       3.2416      2.00000
     56       3.3399      2.00000
     57       3.4644      2.00000
     58       3.6753      2.00000
     59       3.6854      2.00000
     60       3.7818      2.00000
     61       3.8367      2.00000
     62       3.9979      2.00000
     63       4.0228      2.00000
     64       4.1338      2.00000
     65       4.1606      2.00000
     66       4.1691      2.00000
     67       4.2029      2.00000
     68       4.2499      2.00000
     69       4.3692      2.00000
     70       4.5412      2.00000
     71       4.6583      2.00000
     72       4.6602      2.00000
     73       4.7426      2.00000
     74       4.8162      2.00000
     75       4.8726      2.00000
     76       4.9555      2.00000
     77       4.9813      2.00000
     78       5.0718      2.00000
     79       5.1973      2.00000
     80       5.3122      2.00000
     81       7.3789      1.19211
     82       7.4072      0.95415
     83       7.4209      0.83958
     84       7.4251      0.80421
     85       7.4326      0.74264
     86       7.4674      0.47644
     87       7.4714      0.44875
     88       7.4782      0.40317
     89       7.4953      0.29642
     90       7.5054      0.24051
     91       7.5071      0.23164
     92       7.5175      0.18000
     93       7.5184      0.17540
     94       7.5209      0.16401
     95       7.5765     -0.01313
     96       7.5815     -0.02219
     97       7.5826     -0.02421
     98       7.5856     -0.02907
     99       7.6123     -0.05946
    100       7.6314     -0.06891
    101       7.6405     -0.07060
    102       7.6409     -0.07064
    103       7.6655     -0.06853
    104       7.6666     -0.06827

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.4634      2.00000
      2     -27.4634      2.00000
      3     -27.4334      2.00000
      4     -27.4334      2.00000
      5     -27.4119      2.00000
      6     -27.4119      2.00000
      7     -27.4105      2.00000
      8     -27.4105      2.00000
      9     -11.0450      2.00000
     10     -11.0450      2.00000
     11     -10.8240      2.00000
     12     -10.8240      2.00000
     13     -10.7412      2.00000
     14     -10.7412      2.00000
     15     -10.6403      2.00000
     16     -10.6403      2.00000
     17     -10.5945      2.00000
     18     -10.5945      2.00000
     19     -10.4451      2.00000
     20     -10.4451      2.00000
     21     -10.4425      2.00000
     22     -10.4425      2.00000
     23     -10.3281      2.00000
     24     -10.3281      2.00000
     25     -10.3201      2.00000
     26     -10.3201      2.00000
     27     -10.2199      2.00000
     28     -10.2199      2.00000
     29     -10.2161      2.00000
     30     -10.2161      2.00000
     31     -10.1036      2.00000
     32     -10.1036      2.00000
     33      -5.7036      2.00000
     34      -5.7036      2.00000
     35      -5.3144      2.00000
     36      -5.3144      2.00000
     37      -5.2135      2.00000
     38      -5.2135      2.00000
     39      -4.8919      2.00000
     40      -4.8919      2.00000
     41      -4.7862      2.00000
     42      -4.7862      2.00000
     43      -4.7333      2.00000
     44      -4.7333      2.00000
     45       2.2312      2.00000
     46       2.2312      2.00000
     47       2.4573      2.00000
     48       2.4573      2.00000
     49       2.5220      2.00000
     50       2.5220      2.00000
     51       2.8450      2.00000
     52       2.8450      2.00000
     53       3.0963      2.00000
     54       3.0963      2.00000
     55       3.4467      2.00000
     56       3.4467      2.00000
     57       3.6734      2.00000
     58       3.6734      2.00000
     59       3.7688      2.00000
     60       3.7688      2.00000
     61       3.9739      2.00000
     62       3.9739      2.00000
     63       4.0122      2.00000
     64       4.0122      2.00000
     65       4.1294      2.00000
     66       4.1294      2.00000
     67       4.3085      2.00000
     68       4.3085      2.00000
     69       4.4018      2.00000
     70       4.4018      2.00000
     71       4.5488      2.00000
     72       4.5488      2.00000
     73       4.8517      2.00000
     74       4.8517      2.00000
     75       4.8984      2.00000
     76       4.8985      2.00000
     77       5.0300      2.00000
     78       5.0300      2.00000
     79       5.1959      2.00000
     80       5.1959      2.00000
     81       7.3944      1.06307
     82       7.3944      1.06304
     83       7.3954      1.05389
     84       7.3954      1.05388
     85       7.4644      0.49816
     86       7.4644      0.49816
     87       7.5005      0.26680
     88       7.5006      0.26677
     89       7.5021      0.25800
     90       7.5021      0.25798
     91       7.5132      0.20052
     92       7.5132      0.20051
     93       7.5222      0.15806
     94       7.5222      0.15805
     95       7.5680      0.00486
     96       7.5680      0.00485
     97       7.6115     -0.05891
     98       7.6115     -0.05892
     99       7.6395     -0.07048
    100       7.6395     -0.07048
    101       7.6423     -0.07076
    102       7.6424     -0.07076
    103       7.6707     -0.06720
    104       7.6707     -0.06719

 k-point     6 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4929      2.00000
      2     -27.4867      2.00000
      3     -27.4670      2.00000
      4     -27.4632      2.00000
      5     -27.4443      2.00000
      6     -27.4406      2.00000
      7     -27.4326      2.00000
      8     -27.4299      2.00000
      9     -10.9530      2.00000
     10     -10.8913      2.00000
     11     -10.8655      2.00000
     12     -10.7417      2.00000
     13     -10.6632      2.00000
     14     -10.6282      2.00000
     15     -10.5667      2.00000
     16     -10.5066      2.00000
     17     -10.4586      2.00000
     18     -10.3423      2.00000
     19     -10.3160      2.00000
     20     -10.2905      2.00000
     21     -10.2380      2.00000
     22     -10.2287      2.00000
     23     -10.2065      2.00000
     24     -10.1894      2.00000
     25     -10.1812      2.00000
     26     -10.1679      2.00000
     27     -10.1671      2.00000
     28     -10.1585      2.00000
     29     -10.1404      2.00000
     30     -10.1402      2.00000
     31     -10.1248      2.00000
     32     -10.1082      2.00000
     33      -6.1393      2.00000
     34      -5.7067      2.00000
     35      -5.5348      2.00000
     36      -5.3173      2.00000
     37      -5.2127      2.00000
     38      -5.0810      2.00000
     39      -5.0250      2.00000
     40      -4.9622      2.00000
     41      -4.8909      2.00000
     42      -4.7464      2.00000
     43      -4.6054      2.00000
     44      -4.5979      2.00000
     45       2.0001      2.00000
     46       2.1329      2.00000
     47       2.2953      2.00000
     48       2.6521      2.00000
     49       2.8734      2.00000
     50       3.0156      2.00000
     51       3.1008      2.00000
     52       3.2251      2.00000
     53       3.2304      2.00000
     54       3.3032      2.00000
     55       3.3068      2.00000
     56       3.3822      2.00000
     57       3.4747      2.00000
     58       3.5514      2.00000
     59       3.5943      2.00000
     60       3.6441      2.00000
     61       3.8777      2.00000
     62       3.8917      2.00000
     63       3.9521      2.00000
     64       4.0381      2.00000
     65       4.0552      2.00000
     66       4.0850      2.00000
     67       4.3324      2.00000
     68       4.4454      2.00000
     69       4.5628      2.00000
     70       4.6022      2.00000
     71       4.6771      2.00000
     72       4.7484      2.00000
     73       4.9566      2.00000
     74       5.0315      2.00000
     75       5.1483      2.00000
     76       5.2783      2.00000
     77       5.3101      2.00000
     78       5.5170      2.00000
     79       5.5224      2.00000
     80       5.6009      2.00000
     81       6.8354      2.00046
     82       7.1864      2.06279
     83       7.2251      2.01699
     84       7.3821      1.16635
     85       7.4237      0.81567
     86       7.4373      0.70517
     87       7.4753      0.42247
     88       7.4920      0.31579
     89       7.4994      0.27339
     90       7.5186      0.17486
     91       7.5421      0.07915
     92       7.5483      0.05859
     93       7.5564      0.03451
     94       7.5565      0.03418
     95       7.5787     -0.01712
     96       7.5793     -0.01836
     97       7.5847     -0.02770
     98       7.5940     -0.04112
     99       7.5969     -0.04477
    100       7.6041     -0.05251
    101       7.6101     -0.05783
    102       7.6153     -0.06154
    103       7.6300     -0.06850
    104       7.6674     -0.06807

 k-point     7 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4882      2.00000
      2     -27.4825      2.00000
      3     -27.4628      2.00000
      4     -27.4594      2.00000
      5     -27.4399      2.00000
      6     -27.4367      2.00000
      7     -27.4294      2.00000
      8     -27.4268      2.00000
      9     -10.9091      2.00000
     10     -10.8533      2.00000
     11     -10.8237      2.00000
     12     -10.7126      2.00000
     13     -10.6595      2.00000
     14     -10.6216      2.00000
     15     -10.5717      2.00000
     16     -10.5033      2.00000
     17     -10.4581      2.00000
     18     -10.3774      2.00000
     19     -10.3407      2.00000
     20     -10.3141      2.00000
     21     -10.2855      2.00000
     22     -10.2755      2.00000
     23     -10.2682      2.00000
     24     -10.2495      2.00000
     25     -10.2238      2.00000
     26     -10.2208      2.00000
     27     -10.2127      2.00000
     28     -10.1960      2.00000
     29     -10.1810      2.00000
     30     -10.1734      2.00000
     31     -10.1587      2.00000
     32     -10.1562      2.00000
     33      -5.9745      2.00000
     34      -5.5781      2.00000
     35      -5.4704      2.00000
     36      -5.2312      2.00000
     37      -5.1494      2.00000
     38      -5.1157      2.00000
     39      -5.0082      2.00000
     40      -5.0016      2.00000
     41      -4.9131      2.00000
     42      -4.8188      2.00000
     43      -4.6969      2.00000
     44      -4.6906      2.00000
     45       2.1445      2.00000
     46       2.2415      2.00000
     47       2.3063      2.00000
     48       2.7477      2.00000
     49       2.7867      2.00000
     50       2.9131      2.00000
     51       2.9364      2.00000
     52       3.1130      2.00000
     53       3.1780      2.00000
     54       3.2380      2.00000
     55       3.3530      2.00000
     56       3.3751      2.00000
     57       3.5492      2.00000
     58       3.5930      2.00000
     59       3.6224      2.00000
     60       3.6336      2.00000
     61       3.8069      2.00000
     62       3.8158      2.00000
     63       3.9905      2.00000
     64       4.0318      2.00000
     65       4.0835      2.00000
     66       4.1322      2.00000
     67       4.3592      2.00000
     68       4.4138      2.00000
     69       4.4341      2.00000
     70       4.6018      2.00000
     71       4.7779      2.00000
     72       4.8511      2.00000
     73       4.9079      2.00000
     74       4.9478      2.00000
     75       4.9621      2.00000
     76       5.1366      2.00000
     77       5.1500      2.00000
     78       5.4739      2.00000
     79       5.5518      2.00000
     80       5.6415      2.00000
     81       6.9886      2.01284
     82       7.2502      1.95713
     83       7.2704      1.88800
     84       7.4192      0.85320
     85       7.4452      0.64189
     86       7.4500      0.60505
     87       7.4599      0.53081
     88       7.4838      0.36676
     89       7.5042      0.24669
     90       7.5152      0.19087
     91       7.5276      0.13479
     92       7.5319      0.11735
     93       7.5547      0.03911
     94       7.5562      0.03504
     95       7.5613      0.02111
     96       7.5727     -0.00530
     97       7.5791     -0.01800
     98       7.5944     -0.04163
     99       7.5959     -0.04351
    100       7.6054     -0.05379
    101       7.6109     -0.05844
    102       7.6173     -0.06284
    103       7.6323     -0.06915
    104       7.6470     -0.07092

 k-point     8 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4766      2.00000
      2     -27.4723      2.00000
      3     -27.4527      2.00000
      4     -27.4503      2.00000
      5     -27.4290      2.00000
      6     -27.4272      2.00000
      7     -27.4215      2.00000
      8     -27.4192      2.00000
      9     -10.8010      2.00000
     10     -10.7580      2.00000
     11     -10.7573      2.00000
     12     -10.7187      2.00000
     13     -10.6788      2.00000
     14     -10.6720      2.00000
     15     -10.6503      2.00000
     16     -10.5610      2.00000
     17     -10.5310      2.00000
     18     -10.4818      2.00000
     19     -10.4456      2.00000
     20     -10.4413      2.00000
     21     -10.4081      2.00000
     22     -10.3734      2.00000
     23     -10.3571      2.00000
     24     -10.3203      2.00000
     25     -10.3012      2.00000
     26     -10.2923      2.00000
     27     -10.2614      2.00000
     28     -10.2329      2.00000
     29     -10.2265      2.00000
     30     -10.1633      2.00000
     31     -10.1596      2.00000
     32     -10.1448      2.00000
     33      -5.6115      2.00000
     34      -5.4411      2.00000
     35      -5.3073      2.00000
     36      -5.2752      2.00000
     37      -5.1199      2.00000
     38      -5.0965      2.00000
     39      -5.0436      2.00000
     40      -5.0062      2.00000
     41      -4.9166      2.00000
     42      -4.8948      2.00000
     43      -4.8519      2.00000
     44      -4.8129      2.00000
     45       2.2760      2.00000
     46       2.4304      2.00000
     47       2.4730      2.00000
     48       2.5931      2.00000
     49       2.6400      2.00000
     50       2.7945      2.00000
     51       2.8376      2.00000
     52       2.9416      2.00000
     53       3.1845      2.00000
     54       3.2462      2.00000
     55       3.2955      2.00000
     56       3.3594      2.00000
     57       3.3740      2.00000
     58       3.5668      2.00000
     59       3.5679      2.00000
     60       3.7622      2.00000
     61       3.8228      2.00000
     62       3.8801      2.00000
     63       3.9243      2.00000
     64       4.0108      2.00000
     65       4.1114      2.00000
     66       4.1122      2.00000
     67       4.3638      2.00000
     68       4.4281      2.00000
     69       4.4315      2.00000
     70       4.5112      2.00000
     71       4.6034      2.00000
     72       4.8105      2.00000
     73       4.8587      2.00000
     74       4.8840      2.00000
     75       4.9291      2.00000
     76       5.0567      2.00000
     77       5.1691      2.00000
     78       5.2570      2.00000
     79       5.3976      2.00000
     80       5.5863      2.00000
     81       7.2579      1.93289
     82       7.2933      1.78497
     83       7.3986      1.02752
     84       7.4095      0.93529
     85       7.4636      0.50365
     86       7.4664      0.48392
     87       7.4719      0.44565
     88       7.4881      0.33972
     89       7.5081      0.22647
     90       7.5092      0.22057
     91       7.5099      0.21692
     92       7.5252      0.14516
     93       7.5367      0.09872
     94       7.5491      0.05620
     95       7.5540      0.04124
     96       7.5557      0.03631
     97       7.5666      0.00823
     98       7.5907     -0.03678
     99       7.6012     -0.04963
    100       7.6054     -0.05373
    101       7.6238     -0.06619
    102       7.6282     -0.06793
    103       7.6329     -0.06929
    104       7.6372     -0.07016

 k-point     9 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4646      2.00000
      2     -27.4624      2.00000
      3     -27.4425      2.00000
      4     -27.4412      2.00000
      5     -27.4176      2.00000
      6     -27.4172      2.00000
      7     -27.4140      2.00000
      8     -27.4123      2.00000
      9     -10.9399      2.00000
     10     -10.9126      2.00000
     11     -10.8083      2.00000
     12     -10.8012      2.00000
     13     -10.6949      2.00000
     14     -10.6783      2.00000
     15     -10.6571      2.00000
     16     -10.6221      2.00000
     17     -10.5892      2.00000
     18     -10.5454      2.00000
     19     -10.5369      2.00000
     20     -10.5154      2.00000
     21     -10.4400      2.00000
     22     -10.3958      2.00000
     23     -10.3413      2.00000
     24     -10.3249      2.00000
     25     -10.2940      2.00000
     26     -10.2662      2.00000
     27     -10.2562      2.00000
     28     -10.2504      2.00000
     29     -10.2299      2.00000
     30     -10.1718      2.00000
     31     -10.1463      2.00000
     32     -10.1363      2.00000
     33      -5.5640      2.00000
     34      -5.4939      2.00000
     35      -5.4189      2.00000
     36      -5.2308      2.00000
     37      -5.2005      2.00000
     38      -5.1467      2.00000
     39      -5.0609      2.00000
     40      -5.0037      2.00000
     41      -4.8815      2.00000
     42      -4.7921      2.00000
     43      -4.7423      2.00000
     44      -4.7344      2.00000
     45       2.2178      2.00000
     46       2.3342      2.00000
     47       2.4204      2.00000
     48       2.5862      2.00000
     49       2.6231      2.00000
     50       2.7455      2.00000
     51       2.8242      2.00000
     52       2.9560      2.00000
     53       3.0187      2.00000
     54       3.0230      2.00000
     55       3.1850      2.00000
     56       3.3471      2.00000
     57       3.4258      2.00000
     58       3.5694      2.00000
     59       3.6461      2.00000
     60       3.7036      2.00000
     61       3.7848      2.00000
     62       3.8762      2.00000
     63       3.9997      2.00000
     64       4.0403      2.00000
     65       4.1732      2.00000
     66       4.2357      2.00000
     67       4.2510      2.00000
     68       4.4025      2.00000
     69       4.4112      2.00000
     70       4.5073      2.00000
     71       4.6191      2.00000
     72       4.7800      2.00000
     73       4.8176      2.00000
     74       4.8870      2.00000
     75       4.9431      2.00000
     76       5.0181      2.00000
     77       5.0546      2.00000
     78       5.1527      2.00000
     79       5.3748      2.00000
     80       5.3751      2.00000
     81       7.3475      1.44147
     82       7.3619      1.33070
     83       7.4003      1.01292
     84       7.4289      0.77298
     85       7.4412      0.67389
     86       7.4755      0.42068
     87       7.4804      0.38846
     88       7.4934      0.30779
     89       7.5072      0.23103
     90       7.5090      0.22164
     91       7.5189      0.17314
     92       7.5309      0.12142
     93       7.5357      0.10266
     94       7.5416      0.08102
     95       7.5709     -0.00159
     96       7.5814     -0.02213
     97       7.5825     -0.02405
     98       7.5992     -0.04742
     99       7.6087     -0.05667
    100       7.6158     -0.06188
    101       7.6287     -0.06809
    102       7.6373     -0.07018
    103       7.6436     -0.07084
    104       7.6456     -0.07091

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.4590      2.00000
      2     -27.4590      2.00000
      3     -27.4377      2.00000
      4     -27.4377      2.00000
      5     -27.4119      2.00000
      6     -27.4119      2.00000
      7     -27.4111      2.00000
      8     -27.4111      2.00000
      9     -11.0121      2.00000
     10     -11.0121      2.00000
     11     -10.8678      2.00000
     12     -10.8678      2.00000
     13     -10.7507      2.00000
     14     -10.7507      2.00000
     15     -10.6697      2.00000
     16     -10.6697      2.00000
     17     -10.5355      2.00000
     18     -10.5355      2.00000
     19     -10.4564      2.00000
     20     -10.4564      2.00000
     21     -10.4469      2.00000
     22     -10.4469      2.00000
     23     -10.2983      2.00000
     24     -10.2983      2.00000
     25     -10.2975      2.00000
     26     -10.2975      2.00000
     27     -10.2475      2.00000
     28     -10.2475      2.00000
     29     -10.2060      2.00000
     30     -10.2060      2.00000
     31     -10.1354      2.00000
     32     -10.1354      2.00000
     33      -5.6159      2.00000
     34      -5.6159      2.00000
     35      -5.3835      2.00000
     36      -5.3835      2.00000
     37      -5.2351      2.00000
     38      -5.2351      2.00000
     39      -4.9164      2.00000
     40      -4.9164      2.00000
     41      -4.7846      2.00000
     42      -4.7846      2.00000
     43      -4.6971      2.00000
     44      -4.6971      2.00000
     45       2.3027      2.00000
     46       2.3027      2.00000
     47       2.4311      2.00000
     48       2.4311      2.00000
     49       2.5303      2.00000
     50       2.5303      2.00000
     51       2.8628      2.00000
     52       2.8628      2.00000
     53       2.9749      2.00000
     54       2.9749      2.00000
     55       3.3000      2.00000
     56       3.3000      2.00000
     57       3.5764      2.00000
     58       3.5764      2.00000
     59       3.6694      2.00000
     60       3.6694      2.00000
     61       3.8941      2.00000
     62       3.8941      2.00000
     63       3.9464      2.00000
     64       3.9464      2.00000
     65       4.3033      2.00000
     66       4.3033      2.00000
     67       4.3199      2.00000
     68       4.3199      2.00000
     69       4.4355      2.00000
     70       4.4355      2.00000
     71       4.6218      2.00000
     72       4.6218      2.00000
     73       4.8720      2.00000
     74       4.8720      2.00000
     75       4.8951      2.00000
     76       4.8951      2.00000
     77       5.1765      2.00000
     78       5.1765      2.00000
     79       5.3219      2.00000
     80       5.3219      2.00000
     81       7.3656      1.30066
     82       7.3656      1.30063
     83       7.3927      1.07707
     84       7.3927      1.07703
     85       7.4777      0.40595
     86       7.4777      0.40594
     87       7.4934      0.30756
     88       7.4934      0.30755
     89       7.5044      0.24572
     90       7.5044      0.24570
     91       7.5279      0.13378
     92       7.5279      0.13376
     93       7.5363      0.10023
     94       7.5363      0.10023
     95       7.5929     -0.03967
     96       7.5929     -0.03967
     97       7.5948     -0.04224
     98       7.5948     -0.04224
     99       7.6346     -0.06968
    100       7.6346     -0.06968
    101       7.6382     -0.07031
    102       7.6382     -0.07031
    103       7.6526     -0.07066
    104       7.6526     -0.07066

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4799      2.00000
      2     -27.4799      2.00000
      3     -27.4745      2.00000
      4     -27.4745      2.00000
      5     -27.4413      2.00000
      6     -27.4413      2.00000
      7     -27.4329      2.00000
      8     -27.4329      2.00000
      9     -10.9057      2.00000
     10     -10.9057      2.00000
     11     -10.7217      2.00000
     12     -10.7217      2.00000
     13     -10.6649      2.00000
     14     -10.6649      2.00000
     15     -10.5455      2.00000
     16     -10.5455      2.00000
     17     -10.4617      2.00000
     18     -10.4617      2.00000
     19     -10.2890      2.00000
     20     -10.2890      2.00000
     21     -10.2514      2.00000
     22     -10.2514      2.00000
     23     -10.2041      2.00000
     24     -10.2041      2.00000
     25     -10.1754      2.00000
     26     -10.1754      2.00000
     27     -10.1727      2.00000
     28     -10.1727      2.00000
     29     -10.1522      2.00000
     30     -10.1522      2.00000
     31     -10.1178      2.00000
     32     -10.1178      2.00000
     33      -5.7260      2.00000
     34      -5.7260      2.00000
     35      -5.4192      2.00000
     36      -5.4192      2.00000
     37      -5.1912      2.00000
     38      -5.1912      2.00000
     39      -5.1272      2.00000
     40      -5.1272      2.00000
     41      -4.8201      2.00000
     42      -4.8201      2.00000
     43      -4.6356      2.00000
     44      -4.6356      2.00000
     45       2.3188      2.00000
     46       2.3188      2.00000
     47       2.5022      2.00000
     48       2.5022      2.00000
     49       2.8441      2.00000
     50       2.8441      2.00000
     51       3.1930      2.00000
     52       3.1930      2.00000
     53       3.3134      2.00000
     54       3.3134      2.00000
     55       3.3172      2.00000
     56       3.3172      2.00000
     57       3.4422      2.00000
     58       3.4422      2.00000
     59       3.6495      2.00000
     60       3.6495      2.00000
     61       3.6833      2.00000
     62       3.6834      2.00000
     63       3.6861      2.00000
     64       3.6861      2.00000
     65       4.2352      2.00000
     66       4.2352      2.00000
     67       4.3591      2.00000
     68       4.3591      2.00000
     69       4.6422      2.00000
     70       4.6422      2.00000
     71       4.8903      2.00000
     72       4.8903      2.00000
     73       4.9950      2.00000
     74       4.9950      2.00000
     75       5.1673      2.00000
     76       5.1673      2.00000
     77       5.2868      2.00000
     78       5.2868      2.00000
     79       5.6353      2.00000
     80       5.6353      2.00000
     81       7.1741      2.06834
     82       7.1741      2.06834
     83       7.3353      1.52975
     84       7.3353      1.52974
     85       7.4487      0.61503
     86       7.4487      0.61502
     87       7.4733      0.43587
     88       7.4733      0.43586
     89       7.4882      0.33886
     90       7.4882      0.33885
     91       7.5169      0.18258
     92       7.5169      0.18257
     93       7.5714     -0.00267
     94       7.5714     -0.00267
     95       7.5814     -0.02200
     96       7.5814     -0.02201
     97       7.5881     -0.03299
     98       7.5881     -0.03299
     99       7.5972     -0.04515
    100       7.5972     -0.04515
    101       7.6183     -0.06339
    102       7.6183     -0.06339
    103       7.6594     -0.06979
    104       7.6594     -0.06979

 k-point    12 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4755      2.00000
      2     -27.4755      2.00000
      3     -27.4705      2.00000
      4     -27.4705      2.00000
      5     -27.4371      2.00000
      6     -27.4371      2.00000
      7     -27.4298      2.00000
      8     -27.4298      2.00000
      9     -10.8637      2.00000
     10     -10.8637      2.00000
     11     -10.7003      2.00000
     12     -10.7003      2.00000
     13     -10.6639      2.00000
     14     -10.6639      2.00000
     15     -10.5486      2.00000
     16     -10.5486      2.00000
     17     -10.4468      2.00000
     18     -10.4468      2.00000
     19     -10.3020      2.00000
     20     -10.3020      2.00000
     21     -10.2881      2.00000
     22     -10.2881      2.00000
     23     -10.2667      2.00000
     24     -10.2666      2.00000
     25     -10.2448      2.00000
     26     -10.2448      2.00000
     27     -10.2139      2.00000
     28     -10.2139      2.00000
     29     -10.1919      2.00000
     30     -10.1919      2.00000
     31     -10.1615      2.00000
     32     -10.1615      2.00000
     33      -5.6268      2.00000
     34      -5.6268      2.00000
     35      -5.3577      2.00000
     36      -5.3577      2.00000
     37      -5.1274      2.00000
     38      -5.1274      2.00000
     39      -5.1086      2.00000
     40      -5.1086      2.00000
     41      -4.8827      2.00000
     42      -4.8827      2.00000
     43      -4.7202      2.00000
     44      -4.7202      2.00000
     45       2.2941      2.00000
     46       2.2941      2.00000
     47       2.5108      2.00000
     48       2.5108      2.00000
     49       2.8463      2.00000
     50       2.8463      2.00000
     51       2.9772      2.00000
     52       2.9772      2.00000
     53       3.2402      2.00000
     54       3.2402      2.00000
     55       3.3637      2.00000
     56       3.3637      2.00000
     57       3.4516      2.00000
     58       3.4516      2.00000
     59       3.6774      2.00000
     60       3.6774      2.00000
     61       3.7496      2.00000
     62       3.7496      2.00000
     63       3.8904      2.00000
     64       3.8904      2.00000
     65       3.9655      2.00000
     66       3.9655      2.00000
     67       4.5000      2.00000
     68       4.5000      2.00000
     69       4.6964      2.00000
     70       4.6964      2.00000
     71       4.8397      2.00000
     72       4.8397      2.00000
     73       4.9788      2.00000
     74       4.9788      2.00000
     75       5.0871      2.00000
     76       5.0871      2.00000
     77       5.2425      2.00000
     78       5.2425      2.00000
     79       5.6011      2.00000
     80       5.6011      2.00000
     81       7.2216      2.02323
     82       7.2216      2.02323
     83       7.3765      1.21220
     84       7.3765      1.21219
     85       7.4527      0.58463
     86       7.4527      0.58463
     87       7.4785      0.40080
     88       7.4785      0.40080
     89       7.4915      0.31920
     90       7.4915      0.31920
     91       7.5135      0.19887
     92       7.5135      0.19887
     93       7.5583      0.02921
     94       7.5583      0.02921
     95       7.5817     -0.02259
     96       7.5817     -0.02259
     97       7.5863     -0.03024
     98       7.5863     -0.03024
     99       7.5983     -0.04637
    100       7.5983     -0.04637
    101       7.6161     -0.06206
    102       7.6161     -0.06206
    103       7.6407     -0.07062
    104       7.6407     -0.07062

 k-point    13 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4646      2.00000
      2     -27.4646      2.00000
      3     -27.4609      2.00000
      4     -27.4609      2.00000
      5     -27.4272      2.00000
      6     -27.4272      2.00000
      7     -27.4217      2.00000
      8     -27.4217      2.00000
      9     -10.7590      2.00000
     10     -10.7590      2.00000
     11     -10.7348      2.00000
     12     -10.7348      2.00000
     13     -10.6856      2.00000
     14     -10.6856      2.00000
     15     -10.6069      2.00000
     16     -10.6069      2.00000
     17     -10.4765      2.00000
     18     -10.4765      2.00000
     19     -10.4044      2.00000
     20     -10.4044      2.00000
     21     -10.3975      2.00000
     22     -10.3975      2.00000
     23     -10.3771      2.00000
     24     -10.3771      2.00000
     25     -10.2976      2.00000
     26     -10.2976      2.00000
     27     -10.2601      2.00000
     28     -10.2601      2.00000
     29     -10.2229      2.00000
     30     -10.2229      2.00000
     31     -10.1561      2.00000
     32     -10.1561      2.00000
     33      -5.4754      2.00000
     34      -5.4754      2.00000
     35      -5.2804      2.00000
     36      -5.2804      2.00000
     37      -5.0936      2.00000
     38      -5.0936      2.00000
     39      -5.0122      2.00000
     40      -5.0122      2.00000
     41      -4.9711      2.00000
     42      -4.9711      2.00000
     43      -4.8396      2.00000
     44      -4.8396      2.00000
     45       2.2334      2.00000
     46       2.2334      2.00000
     47       2.5129      2.00000
     48       2.5129      2.00000
     49       2.6424      2.00000
     50       2.6424      2.00000
     51       3.0200      2.00000
     52       3.0200      2.00000
     53       3.1315      2.00000
     54       3.1315      2.00000
     55       3.2762      2.00000
     56       3.2762      2.00000
     57       3.5261      2.00000
     58       3.5261      2.00000
     59       3.6167      2.00000
     60       3.6167      2.00000
     61       3.8352      2.00000
     62       3.8352      2.00000
     63       3.8917      2.00000
     64       3.8917      2.00000
     65       4.1546      2.00000
     66       4.1546      2.00000
     67       4.4304      2.00000
     68       4.4304      2.00000
     69       4.6212      2.00000
     70       4.6212      2.00000
     71       4.7442      2.00000
     72       4.7443      2.00000
     73       4.8992      2.00000
     74       4.8992      2.00000
     75       4.9972      2.00000
     76       4.9972      2.00000
     77       5.2023      2.00000
     78       5.2023      2.00000
     79       5.6014      2.00000
     80       5.6014      2.00000
     81       7.2822      1.83844
     82       7.2822      1.83844
     83       7.4283      0.77838
     84       7.4283      0.77838
     85       7.4486      0.61582
     86       7.4486      0.61582
     87       7.4952      0.29749
     88       7.4952      0.29749
     89       7.5013      0.26255
     90       7.5013      0.26254
     91       7.5263      0.14056
     92       7.5263      0.14056
     93       7.5468      0.06358
     94       7.5468      0.06357
     95       7.5689      0.00295
     96       7.5689      0.00295
     97       7.5810     -0.02143
     98       7.5810     -0.02143
     99       7.5894     -0.03487
    100       7.5894     -0.03487
    101       7.6218     -0.06528
    102       7.6218     -0.06528
    103       7.6241     -0.06632
    104       7.6241     -0.06632

 k-point    14 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4537      2.00000
      2     -27.4537      2.00000
      3     -27.4515      2.00000
      4     -27.4515      2.00000
      5     -27.4170      2.00000
      6     -27.4170      2.00000
      7     -27.4139      2.00000
      8     -27.4139      2.00000
      9     -10.8803      2.00000
     10     -10.8803      2.00000
     11     -10.8534      2.00000
     12     -10.8534      2.00000
     13     -10.6934      2.00000
     14     -10.6934      2.00000
     15     -10.6546      2.00000
     16     -10.6546      2.00000
     17     -10.5899      2.00000
     18     -10.5899      2.00000
     19     -10.4445      2.00000
     20     -10.4445      2.00000
     21     -10.3867      2.00000
     22     -10.3867      2.00000
     23     -10.3611      2.00000
     24     -10.3611      2.00000
     25     -10.2892      2.00000
     26     -10.2892      2.00000
     27     -10.2620      2.00000
     28     -10.2620      2.00000
     29     -10.2065      2.00000
     30     -10.2065      2.00000
     31     -10.1600      2.00000
     32     -10.1600      2.00000
     33      -5.4791      2.00000
     34      -5.4791      2.00000
     35      -5.3609      2.00000
     36      -5.3609      2.00000
     37      -5.1494      2.00000
     38      -5.1494      2.00000
     39      -5.0892      2.00000
     40      -5.0892      2.00000
     41      -4.8171      2.00000
     42      -4.8171      2.00000
     43      -4.7234      2.00000
     44      -4.7234      2.00000
     45       2.2960      2.00000
     46       2.2960      2.00000
     47       2.3599      2.00000
     48       2.3599      2.00000
     49       2.6128      2.00000
     50       2.6128      2.00000
     51       2.9625      2.00000
     52       2.9625      2.00000
     53       3.1021      2.00000
     54       3.1021      2.00000
     55       3.2075      2.00000
     56       3.2075      2.00000
     57       3.3228      2.00000
     58       3.3228      2.00000
     59       3.6855      2.00000
     60       3.6855      2.00000
     61       3.8380      2.00000
     62       3.8380      2.00000
     63       3.9019      2.00000
     64       3.9019      2.00000
     65       4.2455      2.00000
     66       4.2455      2.00000
     67       4.4522      2.00000
     68       4.4522      2.00000
     69       4.5246      2.00000
     70       4.5246      2.00000
     71       4.6786      2.00000
     72       4.6786      2.00000
     73       4.7916      2.00000
     74       4.7916      2.00000
     75       5.0169      2.00000
     76       5.0169      2.00000
     77       5.1467      2.00000
     78       5.1467      2.00000
     79       5.5998      2.00000
     80       5.5998      2.00000
     81       7.3220      1.61920
     82       7.3220      1.61920
     83       7.4151      0.88753
     84       7.4151      0.88752
     85       7.4641      0.50013
     86       7.4641      0.50012
     87       7.5025      0.25620
     88       7.5025      0.25618
     89       7.5227      0.15612
     90       7.5227      0.15612
     91       7.5273      0.13628
     92       7.5273      0.13628
     93       7.5463      0.06521
     94       7.5463      0.06521
     95       7.5623      0.01855
     96       7.5623      0.01855
     97       7.5937     -0.04073
     98       7.5937     -0.04074
     99       7.6031     -0.05157
    100       7.6031     -0.05157
    101       7.6356     -0.06988
    102       7.6356     -0.06988
    103       7.6457     -0.07091
    104       7.6457     -0.07091

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -27.4485      2.00000
      2     -27.4485      2.00000
      3     -27.4485      2.00000
      4     -27.4485      2.00000
      5     -27.4117      2.00000
      6     -27.4117      2.00000
      7     -27.4117      2.00000
      8     -27.4117      2.00000
      9     -10.9400      2.00000
     10     -10.9400      2.00000
     11     -10.9400      2.00000
     12     -10.9400      2.00000
     13     -10.7322      2.00000
     14     -10.7322      2.00000
     15     -10.7322      2.00000
     16     -10.7322      2.00000
     17     -10.4870      2.00000
     18     -10.4870      2.00000
     19     -10.4870      2.00000
     20     -10.4870      2.00000
     21     -10.3500      2.00000
     22     -10.3500      2.00000
     23     -10.3500      2.00000
     24     -10.3500      2.00000
     25     -10.2748      2.00000
     26     -10.2748      2.00000
     27     -10.2748      2.00000
     28     -10.2748      2.00000
     29     -10.1795      2.00000
     30     -10.1795      2.00000
     31     -10.1795      2.00000
     32     -10.1795      2.00000
     33      -5.4796      2.00000
     34      -5.4796      2.00000
     35      -5.4796      2.00000
     36      -5.4796      2.00000
     37      -5.1391      2.00000
     38      -5.1391      2.00000
     39      -5.1391      2.00000
     40      -5.1391      2.00000
     41      -4.6923      2.00000
     42      -4.6923      2.00000
     43      -4.6923      2.00000
     44      -4.6923      2.00000
     45       2.3397      2.00000
     46       2.3397      2.00000
     47       2.3397      2.00000
     48       2.3397      2.00000
     49       2.7408      2.00000
     50       2.7408      2.00000
     51       2.7408      2.00000
     52       2.7408      2.00000
     53       3.0398      2.00000
     54       3.0398      2.00000
     55       3.0398      2.00000
     56       3.0398      2.00000
     57       3.5533      2.00000
     58       3.5533      2.00000
     59       3.5533      2.00000
     60       3.5533      2.00000
     61       3.9107      2.00000
     62       3.9107      2.00000
     63       3.9107      2.00000
     64       3.9107      2.00000
     65       4.2906      2.00000
     66       4.2906      2.00000
     67       4.2906      2.00000
     68       4.2906      2.00000
     69       4.5466      2.00000
     70       4.5466      2.00000
     71       4.5466      2.00000
     72       4.5466      2.00000
     73       4.8916      2.00000
     74       4.8916      2.00000
     75       4.8916      2.00000
     76       4.8916      2.00000
     77       5.4293      2.00000
     78       5.4293      2.00000
     79       5.4293      2.00000
     80       5.4293      2.00000
     81       7.3714      1.25423
     82       7.3714      1.25422
     83       7.3714      1.25419
     84       7.3714      1.25417
     85       7.4842      0.36420
     86       7.4842      0.36419
     87       7.4842      0.36419
     88       7.4842      0.36417
     89       7.5289      0.12935
     90       7.5289      0.12934
     91       7.5289      0.12933
     92       7.5289      0.12932
     93       7.5531      0.04384
     94       7.5531      0.04384
     95       7.5531      0.04383
     96       7.5531      0.04383
     97       7.6231     -0.06588
     98       7.6231     -0.06589
     99       7.6231     -0.06590
    100       7.6232     -0.06593
    101       7.6545     -0.07047
    102       7.6546     -0.07047
    103       7.6547     -0.07045
    104       7.6557     -0.07034

 k-point    16 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4953      2.00000
      2     -27.4953      2.00000
      3     -27.4603      2.00000
      4     -27.4603      2.00000
      5     -27.4432      2.00000
      6     -27.4432      2.00000
      7     -27.4298      2.00000
      8     -27.4298      2.00000
      9     -10.9623      2.00000
     10     -10.9623      2.00000
     11     -10.8024      2.00000
     12     -10.8024      2.00000
     13     -10.7285      2.00000
     14     -10.7285      2.00000
     15     -10.4928      2.00000
     16     -10.4928      2.00000
     17     -10.3256      2.00000
     18     -10.3256      2.00000
     19     -10.2822      2.00000
     20     -10.2822      2.00000
     21     -10.2398      2.00000
     22     -10.2398      2.00000
     23     -10.2109      2.00000
     24     -10.2109      2.00000
     25     -10.1615      2.00000
     26     -10.1615      2.00000
     27     -10.1594      2.00000
     28     -10.1594      2.00000
     29     -10.1370      2.00000
     30     -10.1370      2.00000
     31     -10.1102      2.00000
     32     -10.1102      2.00000
     33      -6.1474      2.00000
     34      -6.1474      2.00000
     35      -5.3587      2.00000
     36      -5.3587      2.00000
     37      -5.1326      2.00000
     38      -5.1326      2.00000
     39      -4.9314      2.00000
     40      -4.9314      2.00000
     41      -4.7651      2.00000
     42      -4.7651      2.00000
     43      -4.5646      2.00000
     44      -4.5646      2.00000
     45       1.8627      2.00000
     46       1.8627      2.00000
     47       2.4925      2.00000
     48       2.4925      2.00000
     49       2.8855      2.00000
     50       2.8855      2.00000
     51       3.1549      2.00000
     52       3.1549      2.00000
     53       3.1583      2.00000
     54       3.1583      2.00000
     55       3.5570      2.00000
     56       3.5571      2.00000
     57       3.5970      2.00000
     58       3.5970      2.00000
     59       3.6937      2.00000
     60       3.6937      2.00000
     61       3.8363      2.00000
     62       3.8364      2.00000
     63       4.0197      2.00000
     64       4.0197      2.00000
     65       4.3306      2.00000
     66       4.3306      2.00000
     67       4.3592      2.00000
     68       4.3592      2.00000
     69       4.5023      2.00000
     70       4.5023      2.00000
     71       4.7081      2.00000
     72       4.7081      2.00000
     73       4.8928      2.00000
     74       4.8928      2.00000
     75       5.2833      2.00000
     76       5.2833      2.00000
     77       5.3471      2.00000
     78       5.3471      2.00000
     79       5.5523      2.00000
     80       5.5523      2.00000
     81       6.8175      2.00029
     82       6.8175      2.00029
     83       7.3533      1.39773
     84       7.3533      1.39770
     85       7.4159      0.88130
     86       7.4159      0.88127
     87       7.4846      0.36159
     88       7.4846      0.36159
     89       7.5288      0.13002
     90       7.5288      0.13002
     91       7.5469      0.06302
     92       7.5469      0.06302
     93       7.5655      0.01089
     94       7.5655      0.01088
     95       7.5760     -0.01202
     96       7.5760     -0.01203
     97       7.5882     -0.03313
     98       7.5882     -0.03313
     99       7.5941     -0.04126
    100       7.5941     -0.04126
    101       7.5996     -0.04792
    102       7.5996     -0.04792
    103       7.6462     -0.07091
    104       7.6462     -0.07091

 k-point    17 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4907      2.00000
      2     -27.4907      2.00000
      3     -27.4563      2.00000
      4     -27.4563      2.00000
      5     -27.4392      2.00000
      6     -27.4392      2.00000
      7     -27.4265      2.00000
      8     -27.4265      2.00000
      9     -10.9171      2.00000
     10     -10.9171      2.00000
     11     -10.7643      2.00000
     12     -10.7643      2.00000
     13     -10.7105      2.00000
     14     -10.7105      2.00000
     15     -10.4968      2.00000
     16     -10.4968      2.00000
     17     -10.3832      2.00000
     18     -10.3832      2.00000
     19     -10.3328      2.00000
     20     -10.3328      2.00000
     21     -10.2634      2.00000
     22     -10.2634      2.00000
     23     -10.2390      2.00000
     24     -10.2390      2.00000
     25     -10.2185      2.00000
     26     -10.2185      2.00000
     27     -10.2085      2.00000
     28     -10.2084      2.00000
     29     -10.1749      2.00000
     30     -10.1749      2.00000
     31     -10.1453      2.00000
     32     -10.1453      2.00000
     33      -5.9744      2.00000
     34      -5.9744      2.00000
     35      -5.2818      2.00000
     36      -5.2818      2.00000
     37      -5.0845      2.00000
     38      -5.0845      2.00000
     39      -4.9777      2.00000
     40      -4.9777      2.00000
     41      -4.8606      2.00000
     42      -4.8606      2.00000
     43      -4.6462      2.00000
     44      -4.6462      2.00000
     45       2.0787      2.00000
     46       2.0787      2.00000
     47       2.4551      2.00000
     48       2.4551      2.00000
     49       2.9246      2.00000
     50       2.9246      2.00000
     51       3.0935      2.00000
     52       3.0935      2.00000
     53       3.2707      2.00000
     54       3.2707      2.00000
     55       3.3793      2.00000
     56       3.3793      2.00000
     57       3.5401      2.00000
     58       3.5401      2.00000
     59       3.6571      2.00000
     60       3.6571      2.00000
     61       3.9881      2.00000
     62       3.9881      2.00000
     63       3.9951      2.00000
     64       3.9951      2.00000
     65       4.0958      2.00000
     66       4.0958      2.00000
     67       4.3877      2.00000
     68       4.3877      2.00000
     69       4.5004      2.00000
     70       4.5004      2.00000
     71       4.6150      2.00000
     72       4.6150      2.00000
     73       4.9012      2.00000
     74       4.9012      2.00000
     75       5.0180      2.00000
     76       5.0180      2.00000
     77       5.4434      2.00000
     78       5.4434      2.00000
     79       5.5423      2.00000
     80       5.5423      2.00000
     81       6.9766      2.01042
     82       6.9766      2.01042
     83       7.3843      1.14771
     84       7.3843      1.14770
     85       7.4321      0.74677
     86       7.4321      0.74676
     87       7.4675      0.47616
     88       7.4675      0.47615
     89       7.5243      0.14911
     90       7.5243      0.14910
     91       7.5329      0.11326
     92       7.5329      0.11326
     93       7.5628      0.01741
     94       7.5628      0.01740
     95       7.5717     -0.00317
     96       7.5717     -0.00318
     97       7.5754     -0.01093
     98       7.5754     -0.01093
     99       7.5924     -0.03909
    100       7.5924     -0.03909
    101       7.6010     -0.04945
    102       7.6010     -0.04945
    103       7.6431     -0.07081
    104       7.6431     -0.07081

 k-point    18 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4795      2.00000
      2     -27.4795      2.00000
      3     -27.4471      2.00000
      4     -27.4471      2.00000
      5     -27.4289      2.00000
      6     -27.4289      2.00000
      7     -27.4191      2.00000
      8     -27.4191      2.00000
      9     -10.7989      2.00000
     10     -10.7989      2.00000
     11     -10.7462      2.00000
     12     -10.7462      2.00000
     13     -10.6777      2.00000
     14     -10.6777      2.00000
     15     -10.5985      2.00000
     16     -10.5985      2.00000
     17     -10.5186      2.00000
     18     -10.5186      2.00000
     19     -10.4834      2.00000
     20     -10.4834      2.00000
     21     -10.3716      2.00000
     22     -10.3716      2.00000
     23     -10.3359      2.00000
     24     -10.3359      2.00000
     25     -10.2621      2.00000
     26     -10.2621      2.00000
     27     -10.2284      2.00000
     28     -10.2284      2.00000
     29     -10.2085      2.00000
     30     -10.2085      2.00000
     31     -10.1297      2.00000
     32     -10.1297      2.00000
     33      -5.6002      2.00000
     34      -5.6001      2.00000
     35      -5.2692      2.00000
     36      -5.2692      2.00000
     37      -5.1249      2.00000
     38      -5.1249      2.00000
     39      -5.0238      2.00000
     40      -5.0238      2.00000
     41      -4.8686      2.00000
     42      -4.8686      2.00000
     43      -4.8185      2.00000
     44      -4.8185      2.00000
     45       2.4117      2.00000
     46       2.4117      2.00000
     47       2.6148      2.00000
     48       2.6148      2.00000
     49       2.8097      2.00000
     50       2.8097      2.00000
     51       2.8863      2.00000
     52       2.8863      2.00000
     53       3.1047      2.00000
     54       3.1047      2.00000
     55       3.2980      2.00000
     56       3.2980      2.00000
     57       3.5193      2.00000
     58       3.5193      2.00000
     59       3.7818      2.00000
     60       3.7818      2.00000
     61       3.8553      2.00000
     62       3.8553      2.00000
     63       3.9236      2.00000
     64       3.9237      2.00000
     65       4.1858      2.00000
     66       4.1858      2.00000
     67       4.3584      2.00000
     68       4.3584      2.00000
     69       4.4483      2.00000
     70       4.4483      2.00000
     71       4.6113      2.00000
     72       4.6113      2.00000
     73       4.6459      2.00000
     74       4.6459      2.00000
     75       5.0094      2.00000
     76       5.0094      2.00000
     77       5.2167      2.00000
     78       5.2167      2.00000
     79       5.4866      2.00000
     80       5.4866      2.00000
     81       7.2541      1.94531
     82       7.2541      1.94530
     83       7.4246      0.80857
     84       7.4246      0.80856
     85       7.4522      0.58828
     86       7.4522      0.58828
     87       7.4704      0.45575
     88       7.4704      0.45573
     89       7.4958      0.29362
     90       7.4958      0.29362
     91       7.5157      0.18845
     92       7.5157      0.18844
     93       7.5424      0.07816
     94       7.5424      0.07815
     95       7.5448      0.06998
     96       7.5448      0.06998
     97       7.5866     -0.03072
     98       7.5866     -0.03072
     99       7.6054     -0.05375
    100       7.6054     -0.05375
    101       7.6146     -0.06109
    102       7.6146     -0.06110
    103       7.6471     -0.07092
    104       7.6471     -0.07092

 k-point    19 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4682      2.00000
      2     -27.4682      2.00000
      3     -27.4376      2.00000
      4     -27.4376      2.00000
      5     -27.4178      2.00000
      6     -27.4178      2.00000
      7     -27.4124      2.00000
      8     -27.4123      2.00000
      9     -10.9539      2.00000
     10     -10.9539      2.00000
     11     -10.7356      2.00000
     12     -10.7356      2.00000
     13     -10.7123      2.00000
     14     -10.7123      2.00000
     15     -10.6568      2.00000
     16     -10.6568      2.00000
     17     -10.5762      2.00000
     18     -10.5762      2.00000
     19     -10.5070      2.00000
     20     -10.5070      2.00000
     21     -10.4546      2.00000
     22     -10.4546      2.00000
     23     -10.3571      2.00000
     24     -10.3571      2.00000
     25     -10.2617      2.00000
     26     -10.2617      2.00000
     27     -10.2386      2.00000
     28     -10.2386      2.00000
     29     -10.2054      2.00000
     30     -10.2054      2.00000
     31     -10.1136      2.00000
     32     -10.1135      2.00000
     33      -5.5996      2.00000
     34      -5.5996      2.00000
     35      -5.2666      2.00000
     36      -5.2666      2.00000
     37      -5.1506      2.00000
     38      -5.1506      2.00000
     39      -5.0643      2.00000
     40      -5.0643      2.00000
     41      -4.7987      2.00000
     42      -4.7987      2.00000
     43      -4.7706      2.00000
     44      -4.7706      2.00000
     45       2.3853      2.00000
     46       2.3853      2.00000
     47       2.4898      2.00000
     48       2.4898      2.00000
     49       2.6060      2.00000
     50       2.6060      2.00000
     51       2.9150      2.00000
     52       2.9150      2.00000
     53       3.0597      2.00000
     54       3.0597      2.00000
     55       3.3429      2.00000
     56       3.3429      2.00000
     57       3.6122      2.00000
     58       3.6122      2.00000
     59       3.7070      2.00000
     60       3.7070      2.00000
     61       3.8911      2.00000
     62       3.8911      2.00000
     63       4.0559      2.00000
     64       4.0559      2.00000
     65       4.1518      2.00000
     66       4.1518      2.00000
     67       4.3070      2.00000
     68       4.3070      2.00000
     69       4.4366      2.00000
     70       4.4366      2.00000
     71       4.6948      2.00000
     72       4.6948      2.00000
     73       4.7403      2.00000
     74       4.7403      2.00000
     75       4.9139      2.00000
     76       4.9139      2.00000
     77       4.9607      2.00000
     78       4.9607      2.00000
     79       5.3191      2.00000
     80       5.3191      2.00000
     81       7.3973      1.03827
     82       7.3973      1.03826
     83       7.4248      0.80704
     84       7.4248      0.80703
     85       7.4507      0.59996
     86       7.4507      0.59993
     87       7.4659      0.48743
     88       7.4659      0.48743
     89       7.4973      0.28523
     90       7.4973      0.28522
     91       7.5241      0.14970
     92       7.5241      0.14969
     93       7.5335      0.11115
     94       7.5335      0.11115
     95       7.5394      0.08880
     96       7.5394      0.08880
     97       7.6079     -0.05597
     98       7.6079     -0.05597
     99       7.6197     -0.06418
    100       7.6197     -0.06419
    101       7.6393     -0.07047
    102       7.6394     -0.07047
    103       7.6662     -0.06838
    104       7.6666     -0.06827

 k-point    20 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -27.4635      2.00000
      2     -27.4635      2.00000
      3     -27.4335      2.00000
      4     -27.4335      2.00000
      5     -27.4122      2.00000
      6     -27.4122      2.00000
      7     -27.4106      2.00000
      8     -27.4106      2.00000
      9     -11.0445      2.00000
     10     -11.0445      2.00000
     11     -10.7986      2.00000
     12     -10.7986      2.00000
     13     -10.7827      2.00000
     14     -10.7827      2.00000
     15     -10.6272      2.00000
     16     -10.6272      2.00000
     17     -10.5921      2.00000
     18     -10.5921      2.00000
     19     -10.4593      2.00000
     20     -10.4593      2.00000
     21     -10.4122      2.00000
     22     -10.4122      2.00000
     23     -10.3460      2.00000
     24     -10.3460      2.00000
     25     -10.3218      2.00000
     26     -10.3217      2.00000
     27     -10.2293      2.00000
     28     -10.2293      2.00000
     29     -10.1999      2.00000
     30     -10.1999      2.00000
     31     -10.1069      2.00000
     32     -10.1069      2.00000
     33      -5.7042      2.00000
     34      -5.7042      2.00000
     35      -5.2872      2.00000
     36      -5.2872      2.00000
     37      -5.2499      2.00000
     38      -5.2498      2.00000
     39      -4.8439      2.00000
     40      -4.8439      2.00000
     41      -4.8228      2.00000
     42      -4.8228      2.00000
     43      -4.7351      2.00000
     44      -4.7351      2.00000
     45       2.2377      2.00000
     46       2.2377      2.00000
     47       2.4395      2.00000
     48       2.4395      2.00000
     49       2.6059      2.00000
     50       2.6059      2.00000
     51       2.7645      2.00000
     52       2.7645      2.00000
     53       3.0739      2.00000
     54       3.0739      2.00000
     55       3.5329      2.00000
     56       3.5329      2.00000
     57       3.5831      2.00000
     58       3.5831      2.00000
     59       3.7114      2.00000
     60       3.7114      2.00000
     61       3.9528      2.00000
     62       3.9528      2.00000
     63       4.0624      2.00000
     64       4.0624      2.00000
     65       4.1915      2.00000
     66       4.1915      2.00000
     67       4.3238      2.00000
     68       4.3238      2.00000
     69       4.4605      2.00000
     70       4.4605      2.00000
     71       4.5325      2.00000
     72       4.5325      2.00000
     73       4.8623      2.00000
     74       4.8623      2.00000
     75       4.8843      2.00000
     76       4.8844      2.00000
     77       4.9880      2.00000
     78       4.9880      2.00000
     79       5.1820      2.00000
     80       5.1820      2.00000
     81       7.3968      1.04240
     82       7.3968      1.04237
     83       7.4054      0.96985
     84       7.4054      0.96984
     85       7.4595      0.53336
     86       7.4595      0.53335
     87       7.4856      0.35498
     88       7.4856      0.35494
     89       7.5102      0.21569
     90       7.5102      0.21568
     91       7.5170      0.18233
     92       7.5170      0.18231
     93       7.5373      0.09648
     94       7.5373      0.09647
     95       7.5437      0.07389
     96       7.5437      0.07388
     97       7.6205     -0.06459
     98       7.6205     -0.06461
     99       7.6386     -0.07038
    100       7.6387     -0.07038
    101       7.6443     -0.07087
    102       7.6443     -0.07087
    103       7.6740     -0.06620
    104       7.6811     -0.06381

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4900      2.00000
      2     -27.4900      2.00000
      3     -27.4646      2.00000
      4     -27.4646      2.00000
      5     -27.4424      2.00000
      6     -27.4424      2.00000
      7     -27.4311      2.00000
      8     -27.4311      2.00000
      9     -10.9188      2.00000
     10     -10.9188      2.00000
     11     -10.8009      2.00000
     12     -10.8009      2.00000
     13     -10.7048      2.00000
     14     -10.7048      2.00000
     15     -10.4935      2.00000
     16     -10.4935      2.00000
     17     -10.3694      2.00000
     18     -10.3694      2.00000
     19     -10.2835      2.00000
     20     -10.2835      2.00000
     21     -10.2484      2.00000
     22     -10.2484      2.00000
     23     -10.2265      2.00000
     24     -10.2265      2.00000
     25     -10.1693      2.00000
     26     -10.1693      2.00000
     27     -10.1604      2.00000
     28     -10.1604      2.00000
     29     -10.1481      2.00000
     30     -10.1481      2.00000
     31     -10.1138      2.00000
     32     -10.1138      2.00000
     33      -5.9832      2.00000
     34      -5.9832      2.00000
     35      -5.3439      2.00000
     36      -5.3439      2.00000
     37      -5.1719      2.00000
     38      -5.1719      2.00000
     39      -5.0185      2.00000
     40      -5.0185      2.00000
     41      -4.7728      2.00000
     42      -4.7728      2.00000
     43      -4.6191      2.00000
     44      -4.6191      2.00000
     45       2.0108      2.00000
     46       2.0108      2.00000
     47       2.5619      2.00000
     48       2.5619      2.00000
     49       2.9690      2.00000
     50       2.9690      2.00000
     51       3.1477      2.00000
     52       3.1477      2.00000
     53       3.2645      2.00000
     54       3.2645      2.00000
     55       3.2969      2.00000
     56       3.2969      2.00000
     57       3.4658      2.00000
     58       3.4658      2.00000
     59       3.6016      2.00000
     60       3.6016      2.00000
     61       3.8580      2.00000
     62       3.8580      2.00000
     63       3.9135      2.00000
     64       3.9135      2.00000
     65       4.2429      2.00000
     66       4.2429      2.00000
     67       4.4788      2.00000
     68       4.4788      2.00000
     69       4.6689      2.00000
     70       4.6689      2.00000
     71       4.6814      2.00000
     72       4.6814      2.00000
     73       4.9146      2.00000
     74       4.9146      2.00000
     75       5.1470      2.00000
     76       5.1470      2.00000
     77       5.2869      2.00000
     78       5.2869      2.00000
     79       5.6832      2.00000
     80       5.6832      2.00000
     81       6.9809      2.01124
     82       6.9809      2.01124
     83       7.3577      1.36323
     84       7.3577      1.36320
     85       7.4216      0.83311
     86       7.4216      0.83307
     87       7.4789      0.39815
     88       7.4789      0.39814
     89       7.5162      0.18607
     90       7.5162      0.18606
     91       7.5414      0.08161
     92       7.5414      0.08160
     93       7.5567      0.03363
     94       7.5567      0.03363
     95       7.5788     -0.01738
     96       7.5788     -0.01738
     97       7.5911     -0.03727
     98       7.5911     -0.03727
     99       7.5969     -0.04479
    100       7.5969     -0.04479
    101       7.6103     -0.05797
    102       7.6103     -0.05797
    103       7.6476     -0.07091
    104       7.6476     -0.07091

 k-point    22 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4856      2.00000
      2     -27.4856      2.00000
      3     -27.4609      2.00000
      4     -27.4609      2.00000
      5     -27.4383      2.00000
      6     -27.4383      2.00000
      7     -27.4279      2.00000
      8     -27.4279      2.00000
      9     -10.8778      2.00000
     10     -10.8778      2.00000
     11     -10.7655      2.00000
     12     -10.7655      2.00000
     13     -10.6921      2.00000
     14     -10.6921      2.00000
     15     -10.4878      2.00000
     16     -10.4878      2.00000
     17     -10.4203      2.00000
     18     -10.4203      2.00000
     19     -10.3264      2.00000
     20     -10.3264      2.00000
     21     -10.2713      2.00000
     22     -10.2713      2.00000
     23     -10.2343      2.00000
     24     -10.2343      2.00000
     25     -10.2300      2.00000
     26     -10.2300      2.00000
     27     -10.2168      2.00000
     28     -10.2168      2.00000
     29     -10.1869      2.00000
     30     -10.1869      2.00000
     31     -10.1643      2.00000
     32     -10.1643      2.00000
     33      -5.8378      2.00000
     34      -5.8378      2.00000
     35      -5.2780      2.00000
     36      -5.2780      2.00000
     37      -5.1365      2.00000
     38      -5.1365      2.00000
     39      -5.0189      2.00000
     40      -5.0189      2.00000
     41      -4.8480      2.00000
     42      -4.8480      2.00000
     43      -4.7048      2.00000
     44      -4.7048      2.00000
     45       2.1486      2.00000
     46       2.1486      2.00000
     47       2.5114      2.00000
     48       2.5114      2.00000
     49       2.9569      2.00000
     50       2.9569      2.00000
     51       3.0572      2.00000
     52       3.0572      2.00000
     53       3.1483      2.00000
     54       3.1483      2.00000
     55       3.3748      2.00000
     56       3.3748      2.00000
     57       3.5251      2.00000
     58       3.5251      2.00000
     59       3.5853      2.00000
     60       3.5853      2.00000
     61       3.8241      2.00000
     62       3.8241      2.00000
     63       3.9894      2.00000
     64       3.9894      2.00000
     65       4.1406      2.00000
     66       4.1406      2.00000
     67       4.4655      2.00000
     68       4.4656      2.00000
     69       4.5725      2.00000
     70       4.5725      2.00000
     71       4.7546      2.00000
     72       4.7546      2.00000
     73       4.8415      2.00000
     74       4.8415      2.00000
     75       5.0326      2.00000
     76       5.0326      2.00000
     77       5.3475      2.00000
     78       5.3475      2.00000
     79       5.6155      2.00000
     80       5.6155      2.00000
     81       7.0964      2.05287
     82       7.0964      2.05287
     83       7.3832      1.15710
     84       7.3832      1.15709
     85       7.4461      0.63525
     86       7.4461      0.63522
     87       7.4634      0.50495
     88       7.4634      0.50495
     89       7.5119      0.20675
     90       7.5119      0.20674
     91       7.5344      0.10746
     92       7.5344      0.10746
     93       7.5521      0.04701
     94       7.5521      0.04701
     95       7.5701      0.00022
     96       7.5701      0.00022
     97       7.5834     -0.02544
     98       7.5834     -0.02545
     99       7.6018     -0.05025
    100       7.6018     -0.05025
    101       7.6129     -0.05995
    102       7.6129     -0.05996
    103       7.6399     -0.07053
    104       7.6399     -0.07053

 k-point    23 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4746      2.00000
      2     -27.4746      2.00000
      3     -27.4515      2.00000
      4     -27.4515      2.00000
      5     -27.4283      2.00000
      6     -27.4283      2.00000
      7     -27.4202      2.00000
      8     -27.4202      2.00000
      9     -10.7767      2.00000
     10     -10.7767      2.00000
     11     -10.7388      2.00000
     12     -10.7388      2.00000
     13     -10.6831      2.00000
     14     -10.6831      2.00000
     15     -10.6087      2.00000
     16     -10.6087      2.00000
     17     -10.5103      2.00000
     18     -10.5103      2.00000
     19     -10.4474      2.00000
     20     -10.4474      2.00000
     21     -10.3879      2.00000
     22     -10.3878      2.00000
     23     -10.3382      2.00000
     24     -10.3382      2.00000
     25     -10.2716      2.00000
     26     -10.2716      2.00000
     27     -10.2369      2.00000
     28     -10.2369      2.00000
     29     -10.2112      2.00000
     30     -10.2112      2.00000
     31     -10.1584      2.00000
     32     -10.1584      2.00000
     33      -5.5430      2.00000
     34      -5.5430      2.00000
     35      -5.2780      2.00000
     36      -5.2780      2.00000
     37      -5.1067      2.00000
     38      -5.1067      2.00000
     39      -5.0209      2.00000
     40      -5.0209      2.00000
     41      -4.8940      2.00000
     42      -4.8940      2.00000
     43      -4.8462      2.00000
     44      -4.8462      2.00000
     45       2.3692      2.00000
     46       2.3692      2.00000
     47       2.4884      2.00000
     48       2.4884      2.00000
     49       2.6755      2.00000
     50       2.6755      2.00000
     51       2.9948      2.00000
     52       2.9948      2.00000
     53       3.1557      2.00000
     54       3.1557      2.00000
     55       3.3377      2.00000
     56       3.3377      2.00000
     57       3.5208      2.00000
     58       3.5208      2.00000
     59       3.6535      2.00000
     60       3.6535      2.00000
     61       3.8324      2.00000
     62       3.8324      2.00000
     63       3.9008      2.00000
     64       3.9008      2.00000
     65       4.1564      2.00000
     66       4.1564      2.00000
     67       4.4344      2.00000
     68       4.4344      2.00000
     69       4.5049      2.00000
     70       4.5049      2.00000
     71       4.6782      2.00000
     72       4.6782      2.00000
     73       4.7501      2.00000
     74       4.7501      2.00000
     75       5.0301      2.00000
     76       5.0301      2.00000
     77       5.2881      2.00000
     78       5.2881      2.00000
     79       5.4733      2.00000
     80       5.4733      2.00000
     81       7.2823      1.83780
     82       7.2823      1.83779
     83       7.4046      0.97664
     84       7.4046      0.97663
     85       7.4514      0.59400
     86       7.4514      0.59399
     87       7.4903      0.32600
     88       7.4903      0.32599
     89       7.5016      0.26085
     90       7.5016      0.26085
     91       7.5200      0.16824
     92       7.5200      0.16823
     93       7.5369      0.09806
     94       7.5369      0.09805
     95       7.5608      0.02244
     96       7.5608      0.02244
     97       7.5834     -0.02548
     98       7.5834     -0.02548
     99       7.6065     -0.05480
    100       7.6065     -0.05480
    101       7.6259     -0.06708
    102       7.6259     -0.06708
    103       7.6342     -0.06960
    104       7.6343     -0.06962

 k-point    24 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4636      2.00000
      2     -27.4636      2.00000
      3     -27.4417      2.00000
      4     -27.4417      2.00000
      5     -27.4174      2.00000
      6     -27.4174      2.00000
      7     -27.4130      2.00000
      8     -27.4130      2.00000
      9     -10.9263      2.00000
     10     -10.9263      2.00000
     11     -10.7813      2.00000
     12     -10.7813      2.00000
     13     -10.7390      2.00000
     14     -10.7390      2.00000
     15     -10.6293      2.00000
     16     -10.6293      2.00000
     17     -10.5544      2.00000
     18     -10.5544      2.00000
     19     -10.5011      2.00000
     20     -10.5011      2.00000
     21     -10.4445      2.00000
     22     -10.4445      2.00000
     23     -10.3320      2.00000
     24     -10.3320      2.00000
     25     -10.2766      2.00000
     26     -10.2766      2.00000
     27     -10.2473      2.00000
     28     -10.2473      2.00000
     29     -10.1995      2.00000
     30     -10.1994      2.00000
     31     -10.1458      2.00000
     32     -10.1458      2.00000
     33      -5.5391      2.00000
     34      -5.5391      2.00000
     35      -5.3267      2.00000
     36      -5.3267      2.00000
     37      -5.1736      2.00000
     38      -5.1736      2.00000
     39      -5.0234      2.00000
     40      -5.0234      2.00000
     41      -4.8348      2.00000
     42      -4.8348      2.00000
     43      -4.7371      2.00000
     44      -4.7371      2.00000
     45       2.2756      2.00000
     46       2.2756      2.00000
     47       2.4715      2.00000
     48       2.4715      2.00000
     49       2.7384      2.00000
     50       2.7384      2.00000
     51       2.8538      2.00000
     52       2.8538      2.00000
     53       3.0188      2.00000
     54       3.0188      2.00000
     55       3.2937      2.00000
     56       3.2937      2.00000
     57       3.4545      2.00000
     58       3.4545      2.00000
     59       3.6668      2.00000
     60       3.6668      2.00000
     61       3.9048      2.00000
     62       3.9048      2.00000
     63       3.9584      2.00000
     64       3.9584      2.00000
     65       4.2351      2.00000
     66       4.2351      2.00000
     67       4.3094      2.00000
     68       4.3094      2.00000
     69       4.5032      2.00000
     70       4.5032      2.00000
     71       4.7013      2.00000
     72       4.7013      2.00000
     73       4.7909      2.00000
     74       4.7909      2.00000
     75       4.9743      2.00000
     76       4.9743      2.00000
     77       5.1160      2.00000
     78       5.1160      2.00000
     79       5.4026      2.00000
     80       5.4026      2.00000
     81       7.3472      1.44401
     82       7.3472      1.44400
     83       7.4192      0.85322
     84       7.4192      0.85322
     85       7.4621      0.51426
     86       7.4622      0.51424
     87       7.4824      0.37569
     88       7.4824      0.37568
     89       7.5100      0.21672
     90       7.5100      0.21671
     91       7.5276      0.13480
     92       7.5276      0.13479
     93       7.5406      0.08464
     94       7.5406      0.08464
     95       7.5565      0.03406
     96       7.5565      0.03406
     97       7.6048     -0.05318
     98       7.6048     -0.05318
     99       7.6158     -0.06189
    100       7.6158     -0.06190
    101       7.6335     -0.06943
    102       7.6335     -0.06943
    103       7.6438     -0.07085
    104       7.6438     -0.07085

 k-point    25 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -27.4591      2.00000
      2     -27.4591      2.00000
      3     -27.4377      2.00000
      4     -27.4377      2.00000
      5     -27.4120      2.00000
      6     -27.4120      2.00000
      7     -27.4110      2.00000
      8     -27.4110      2.00000
      9     -11.0116      2.00000
     10     -11.0116      2.00000
     11     -10.8499      2.00000
     12     -10.8499      2.00000
     13     -10.7870      2.00000
     14     -10.7870      2.00000
     15     -10.6602      2.00000
     16     -10.6602      2.00000
     17     -10.5324      2.00000
     18     -10.5324      2.00000
     19     -10.4635      2.00000
     20     -10.4635      2.00000
     21     -10.4155      2.00000
     22     -10.4155      2.00000
     23     -10.3188      2.00000
     24     -10.3187      2.00000
     25     -10.2971      2.00000
     26     -10.2971      2.00000
     27     -10.2533      2.00000
     28     -10.2533      2.00000
     29     -10.1961      2.00000
     30     -10.1961      2.00000
     31     -10.1387      2.00000
     32     -10.1386      2.00000
     33      -5.6171      2.00000
     34      -5.6171      2.00000
     35      -5.3608      2.00000
     36      -5.3608      2.00000
     37      -5.2631      2.00000
     38      -5.2631      2.00000
     39      -4.9160      2.00000
     40      -4.9160      2.00000
     41      -4.7575      2.00000
     42      -4.7575      2.00000
     43      -4.7180      2.00000
     44      -4.7180      2.00000
     45       2.2870      2.00000
     46       2.2870      2.00000
     47       2.4014      2.00000
     48       2.4014      2.00000
     49       2.6279      2.00000
     50       2.6279      2.00000
     51       2.8046      2.00000
     52       2.8046      2.00000
     53       3.0728      2.00000
     54       3.0728      2.00000
     55       3.2468      2.00000
     56       3.2468      2.00000
     57       3.3894      2.00000
     58       3.3894      2.00000
     59       3.7347      2.00000
     60       3.7347      2.00000
     61       3.9766      2.00000
     62       3.9766      2.00000
     63       3.9950      2.00000
     64       3.9950      2.00000
     65       4.2166      2.00000
     66       4.2166      2.00000
     67       4.3049      2.00000
     68       4.3049      2.00000
     69       4.5194      2.00000
     70       4.5194      2.00000
     71       4.6071      2.00000
     72       4.6071      2.00000
     73       4.8460      2.00000
     74       4.8460      2.00000
     75       4.9093      2.00000
     76       4.9093      2.00000
     77       5.1848      2.00000
     78       5.1848      2.00000
     79       5.3166      2.00000
     80       5.3166      2.00000
     81       7.3594      1.34997
     82       7.3594      1.34995
     83       7.3927      1.07705
     84       7.3927      1.07701
     85       7.4865      0.34959
     86       7.4865      0.34957
     87       7.4883      0.33877
     88       7.4883      0.33875
     89       7.5103      0.21482
     90       7.5103      0.21481
     91       7.5262      0.14098
     92       7.5262      0.14097
     93       7.5419      0.07994
     94       7.5419      0.07994
     95       7.5611      0.02186
     96       7.5611      0.02185
     97       7.6161     -0.06209
     98       7.6161     -0.06209
     99       7.6363     -0.07000
    100       7.6363     -0.07000
    101       7.6391     -0.07043
    102       7.6391     -0.07043
    103       7.6573     -0.07012
    104       7.6573     -0.07012

 k-point    26 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4791      2.00000
      2     -27.4791      2.00000
      3     -27.4755      2.00000
      4     -27.4755      2.00000
      5     -27.4406      2.00000
      6     -27.4406      2.00000
      7     -27.4336      2.00000
      8     -27.4336      2.00000
      9     -10.8773      2.00000
     10     -10.8773      2.00000
     11     -10.7944      2.00000
     12     -10.7944      2.00000
     13     -10.6153      2.00000
     14     -10.6152      2.00000
     15     -10.5688      2.00000
     16     -10.5688      2.00000
     17     -10.4379      2.00000
     18     -10.4379      2.00000
     19     -10.2672      2.00000
     20     -10.2672      2.00000
     21     -10.2522      2.00000
     22     -10.2522      2.00000
     23     -10.2006      2.00000
     24     -10.2006      2.00000
     25     -10.1998      2.00000
     26     -10.1998      2.00000
     27     -10.1839      2.00000
     28     -10.1839      2.00000
     29     -10.1446      2.00000
     30     -10.1446      2.00000
     31     -10.1205      2.00000
     32     -10.1205      2.00000
     33      -5.6639      2.00000
     34      -5.6639      2.00000
     35      -5.5346      2.00000
     36      -5.5346      2.00000
     37      -5.1835      2.00000
     38      -5.1835      2.00000
     39      -5.0730      2.00000
     40      -5.0730      2.00000
     41      -4.7995      2.00000
     42      -4.7995      2.00000
     43      -4.6648      2.00000
     44      -4.6648      2.00000
     45       2.3261      2.00000
     46       2.3261      2.00000
     47       2.4941      2.00000
     48       2.4941      2.00000
     49       2.8008      2.00000
     50       2.8008      2.00000
     51       3.2490      2.00000
     52       3.2490      2.00000
     53       3.3101      2.00000
     54       3.3101      2.00000
     55       3.3387      2.00000
     56       3.3387      2.00000
     57       3.4031      2.00000
     58       3.4031      2.00000
     59       3.5589      2.00000
     60       3.5589      2.00000
     61       3.7560      2.00000
     62       3.7560      2.00000
     63       3.8541      2.00000
     64       3.8541      2.00000
     65       4.1947      2.00000
     66       4.1947      2.00000
     67       4.2309      2.00000
     68       4.2309      2.00000
     69       4.6550      2.00000
     70       4.6550      2.00000
     71       4.7652      2.00000
     72       4.7652      2.00000
     73       5.0214      2.00000
     74       5.0214      2.00000
     75       5.2763      2.00000
     76       5.2763      2.00000
     77       5.3960      2.00000
     78       5.3960      2.00000
     79       5.5186      2.00000
     80       5.5186      2.00000
     81       7.1716      2.06907
     82       7.1716      2.06907
     83       7.3472      1.44400
     84       7.3472      1.44399
     85       7.4600      0.53024
     86       7.4600      0.53024
     87       7.4632      0.50645
     88       7.4632      0.50645
     89       7.4884      0.33784
     90       7.4884      0.33784
     91       7.5139      0.19687
     92       7.5139      0.19686
     93       7.5753     -0.01071
     94       7.5753     -0.01072
     95       7.5756     -0.01119
     96       7.5756     -0.01119
     97       7.5928     -0.03956
     98       7.5928     -0.03956
     99       7.5934     -0.04036
    100       7.5934     -0.04036
    101       7.6175     -0.06291
    102       7.6175     -0.06292
    103       7.6615     -0.06940
    104       7.6615     -0.06940

 k-point    27 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4749      2.00000
      2     -27.4749      2.00000
      3     -27.4715      2.00000
      4     -27.4715      2.00000
      5     -27.4366      2.00000
      6     -27.4366      2.00000
      7     -27.4302      2.00000
      8     -27.4302      2.00000
      9     -10.8390      2.00000
     10     -10.8390      2.00000
     11     -10.7657      2.00000
     12     -10.7657      2.00000
     13     -10.6073      2.00000
     14     -10.6073      2.00000
     15     -10.5808      2.00000
     16     -10.5808      2.00000
     17     -10.4282      2.00000
     18     -10.4281      2.00000
     19     -10.3077      2.00000
     20     -10.3077      2.00000
     21     -10.2768      2.00000
     22     -10.2768      2.00000
     23     -10.2638      2.00000
     24     -10.2638      2.00000
     25     -10.2326      2.00000
     26     -10.2326      2.00000
     27     -10.2071      2.00000
     28     -10.2071      2.00000
     29     -10.1965      2.00000
     30     -10.1965      2.00000
     31     -10.1870      2.00000
     32     -10.1870      2.00000
     33      -5.5847      2.00000
     34      -5.5847      2.00000
     35      -5.4442      2.00000
     36      -5.4442      2.00000
     37      -5.1256      2.00000
     38      -5.1256      2.00000
     39      -5.0510      2.00000
     40      -5.0510      2.00000
     41      -4.8744      2.00000
     42      -4.8744      2.00000
     43      -4.7434      2.00000
     44      -4.7434      2.00000
     45       2.3106      2.00000
     46       2.3106      2.00000
     47       2.4904      2.00000
     48       2.4904      2.00000
     49       2.7811      2.00000
     50       2.7811      2.00000
     51       3.0450      2.00000
     52       3.0450      2.00000
     53       3.2929      2.00000
     54       3.2929      2.00000
     55       3.3985      2.00000
     56       3.3985      2.00000
     57       3.4147      2.00000
     58       3.4147      2.00000
     59       3.5592      2.00000
     60       3.5592      2.00000
     61       3.8466      2.00000
     62       3.8466      2.00000
     63       3.8592      2.00000
     64       3.8592      2.00000
     65       3.9925      2.00000
     66       3.9925      2.00000
     67       4.4833      2.00000
     68       4.4833      2.00000
     69       4.7817      2.00000
     70       4.7817      2.00000
     71       4.8466      2.00000
     72       4.8466      2.00000
     73       4.8521      2.00000
     74       4.8521      2.00000
     75       5.0305      2.00000
     76       5.0305      2.00000
     77       5.3285      2.00000
     78       5.3285      2.00000
     79       5.5868      2.00000
     80       5.5868      2.00000
     81       7.2262      2.01479
     82       7.2262      2.01479
     83       7.3879      1.11762
     84       7.3879      1.11761
     85       7.4580      0.54486
     86       7.4580      0.54486
     87       7.4642      0.49937
     88       7.4642      0.49937
     89       7.4890      0.33447
     90       7.4890      0.33446
     91       7.5174      0.18035
     92       7.5174      0.18035
     93       7.5586      0.02836
     94       7.5586      0.02836
     95       7.5768     -0.01363
     96       7.5768     -0.01364
     97       7.5939     -0.04104
     98       7.5939     -0.04104
     99       7.5952     -0.04266
    100       7.5952     -0.04266
    101       7.6172     -0.06275
    102       7.6172     -0.06275
    103       7.6393     -0.07046
    104       7.6393     -0.07046

 k-point    28 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4641      2.00000
      2     -27.4641      2.00000
      3     -27.4616      2.00000
      4     -27.4616      2.00000
      5     -27.4268      2.00000
      6     -27.4268      2.00000
      7     -27.4220      2.00000
      8     -27.4220      2.00000
      9     -10.7483      2.00000
     10     -10.7483      2.00000
     11     -10.7356      2.00000
     12     -10.7356      2.00000
     13     -10.6704      2.00000
     14     -10.6704      2.00000
     15     -10.6516      2.00000
     16     -10.6516      2.00000
     17     -10.4409      2.00000
     18     -10.4409      2.00000
     19     -10.4323      2.00000
     20     -10.4323      2.00000
     21     -10.3860      2.00000
     22     -10.3859      2.00000
     23     -10.3802      2.00000
     24     -10.3802      2.00000
     25     -10.2928      2.00000
     26     -10.2928      2.00000
     27     -10.2528      2.00000
     28     -10.2528      2.00000
     29     -10.2101      2.00000
     30     -10.2101      2.00000
     31     -10.1776      2.00000
     32     -10.1776      2.00000
     33      -5.4643      2.00000
     34      -5.4643      2.00000
     35      -5.3072      2.00000
     36      -5.3072      2.00000
     37      -5.0891      2.00000
     38      -5.0891      2.00000
     39      -5.0124      2.00000
     40      -5.0124      2.00000
     41      -4.9206      2.00000
     42      -4.9206      2.00000
     43      -4.8787      2.00000
     44      -4.8787      2.00000
     45       2.2863      2.00000
     46       2.2863      2.00000
     47       2.4295      2.00000
     48       2.4295      2.00000
     49       2.6540      2.00000
     50       2.6540      2.00000
     51       2.9904      2.00000
     52       2.9904      2.00000
     53       3.1526      2.00000
     54       3.1526      2.00000
     55       3.3648      2.00000
     56       3.3648      2.00000
     57       3.4781      2.00000
     58       3.4781      2.00000
     59       3.6232      2.00000
     60       3.6232      2.00000
     61       3.8118      2.00000
     62       3.8118      2.00000
     63       3.8693      2.00000
     64       3.8693      2.00000
     65       4.1589      2.00000
     66       4.1589      2.00000
     67       4.4919      2.00000
     68       4.4919      2.00000
     69       4.5831      2.00000
     70       4.5831      2.00000
     71       4.8214      2.00000
     72       4.8214      2.00000
     73       4.8893      2.00000
     74       4.8893      2.00000
     75       4.9631      2.00000
     76       4.9631      2.00000
     77       5.1518      2.00000
     78       5.1518      2.00000
     79       5.6079      2.00000
     80       5.6079      2.00000
     81       7.2907      1.79795
     82       7.2907      1.79794
     83       7.4381      0.69844
     84       7.4381      0.69843
     85       7.4429      0.66065
     86       7.4429      0.66065
     87       7.4679      0.47282
     88       7.4679      0.47282
     89       7.5211      0.16300
     90       7.5211      0.16300
     91       7.5213      0.16222
     92       7.5213      0.16222
     93       7.5439      0.07310
     94       7.5439      0.07310
     95       7.5788     -0.01742
     96       7.5788     -0.01742
     97       7.5846     -0.02749
     98       7.5846     -0.02749
     99       7.5895     -0.03501
    100       7.5895     -0.03501
    101       7.6222     -0.06544
    102       7.6222     -0.06544
    103       7.6244     -0.06647
    104       7.6244     -0.06647

 k-point    29 :       0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4533      2.00000
      2     -27.4533      2.00000
      3     -27.4519      2.00000
      4     -27.4519      2.00000
      5     -27.4168      2.00000
      6     -27.4168      2.00000
      7     -27.4141      2.00000
      8     -27.4141      2.00000
      9     -10.8723      2.00000
     10     -10.8723      2.00000
     11     -10.8507      2.00000
     12     -10.8507      2.00000
     13     -10.7081      2.00000
     14     -10.7081      2.00000
     15     -10.6922      2.00000
     16     -10.6922      2.00000
     17     -10.5162      2.00000
     18     -10.5162      2.00000
     19     -10.4812      2.00000
     20     -10.4812      2.00000
     21     -10.3764      2.00000
     22     -10.3764      2.00000
     23     -10.3645      2.00000
     24     -10.3645      2.00000
     25     -10.2843      2.00000
     26     -10.2843      2.00000
     27     -10.2695      2.00000
     28     -10.2695      2.00000
     29     -10.1918      2.00000
     30     -10.1918      2.00000
     31     -10.1748      2.00000
     32     -10.1748      2.00000
     33      -5.4518      2.00000
     34      -5.4518      2.00000
     35      -5.3945      2.00000
     36      -5.3945      2.00000
     37      -5.1322      2.00000
     38      -5.1322      2.00000
     39      -5.1086      2.00000
     40      -5.1086      2.00000
     41      -4.7804      2.00000
     42      -4.7804      2.00000
     43      -4.7515      2.00000
     44      -4.7515      2.00000
     45       2.3371      2.00000
     46       2.3371      2.00000
     47       2.3427      2.00000
     48       2.3427      2.00000
     49       2.5702      2.00000
     50       2.5702      2.00000
     51       2.9366      2.00000
     52       2.9366      2.00000
     53       3.1270      2.00000
     54       3.1270      2.00000
     55       3.2441      2.00000
     56       3.2441      2.00000
     57       3.3429      2.00000
     58       3.3429      2.00000
     59       3.6218      2.00000
     60       3.6218      2.00000
     61       3.8828      2.00000
     62       3.8828      2.00000
     63       3.9008      2.00000
     64       3.9008      2.00000
     65       4.2988      2.00000
     66       4.2988      2.00000
     67       4.4163      2.00000
     68       4.4163      2.00000
     69       4.4283      2.00000
     70       4.4283      2.00000
     71       4.6459      2.00000
     72       4.6459      2.00000
     73       4.9214      2.00000
     74       4.9214      2.00000
     75       4.9425      2.00000
     76       4.9425      2.00000
     77       5.2157      2.00000
     78       5.2157      2.00000
     79       5.5747      2.00000
     80       5.5747      2.00000
     81       7.3143      1.66770
     82       7.3143      1.66769
     83       7.4193      0.85282
     84       7.4193      0.85282
     85       7.4760      0.41722
     86       7.4760      0.41722
     87       7.4798      0.39239
     88       7.4798      0.39239
     89       7.5241      0.14987
     90       7.5241      0.14987
     91       7.5293      0.12772
     92       7.5293      0.12772
     93       7.5529      0.04447
     94       7.5529      0.04447
     95       7.5587      0.02822
     96       7.5587      0.02821
     97       7.6022     -0.05062
     98       7.6022     -0.05062
     99       7.6051     -0.05345
    100       7.6051     -0.05353
    101       7.6345     -0.06965
    102       7.6345     -0.06966
    103       7.6452     -0.07090
    104       7.6491     -0.07087

 k-point    30 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -27.4484      2.00000
      2     -27.4484      2.00000
      3     -27.4484      2.00000
      4     -27.4484      2.00000
      5     -27.4116      2.00000
      6     -27.4116      2.00000
      7     -27.4116      2.00000
      8     -27.4116      2.00000
      9     -10.9361      2.00000
     10     -10.9361      2.00000
     11     -10.9361      2.00000
     12     -10.9361      2.00000
     13     -10.7444      2.00000
     14     -10.7444      2.00000
     15     -10.7444      2.00000
     16     -10.7443      2.00000
     17     -10.4705      2.00000
     18     -10.4705      2.00000
     19     -10.4705      2.00000
     20     -10.4705      2.00000
     21     -10.3531      2.00000
     22     -10.3531      2.00000
     23     -10.3531      2.00000
     24     -10.3531      2.00000
     25     -10.2796      2.00000
     26     -10.2796      2.00000
     27     -10.2796      2.00000
     28     -10.2796      2.00000
     29     -10.1801      2.00000
     30     -10.1801      2.00000
     31     -10.1801      2.00000
     32     -10.1801      2.00000
     33      -5.4762      2.00000
     34      -5.4762      2.00000
     35      -5.4762      2.00000
     36      -5.4762      2.00000
     37      -5.1445      2.00000
     38      -5.1445      2.00000
     39      -5.1445      2.00000
     40      -5.1445      2.00000
     41      -4.6902      2.00000
     42      -4.6902      2.00000
     43      -4.6902      2.00000
     44      -4.6902      2.00000
     45       2.3180      2.00000
     46       2.3180      2.00000
     47       2.3180      2.00000
     48       2.3180      2.00000
     49       2.8388      2.00000
     50       2.8388      2.00000
     51       2.8388      2.00000
     52       2.8388      2.00000
     53       2.9663      2.00000
     54       2.9663      2.00000
     55       2.9663      2.00000
     56       2.9663      2.00000
     57       3.5388      2.00000
     58       3.5388      2.00000
     59       3.5388      2.00000
     60       3.5388      2.00000
     61       3.9468      2.00000
     62       3.9468      2.00000
     63       3.9468      2.00000
     64       3.9468      2.00000
     65       4.2065      2.00000
     66       4.2065      2.00000
     67       4.2065      2.00000
     68       4.2065      2.00000
     69       4.6089      2.00000
     70       4.6089      2.00000
     71       4.6089      2.00000
     72       4.6089      2.00000
     73       4.8886      2.00000
     74       4.8886      2.00000
     75       4.8886      2.00000
     76       4.8886      2.00000
     77       5.4369      2.00000
     78       5.4369      2.00000
     79       5.4369      2.00000
     80       5.4369      2.00000
     81       7.3655      1.30194
     82       7.3655      1.30192
     83       7.3655      1.30190
     84       7.3655      1.30188
     85       7.4877      0.34240
     86       7.4877      0.34238
     87       7.4877      0.34238
     88       7.4877      0.34237
     89       7.5248      0.14696
     90       7.5248      0.14695
     91       7.5248      0.14695
     92       7.5248      0.14693
     93       7.5557      0.03641
     94       7.5557      0.03640
     95       7.5557      0.03640
     96       7.5557      0.03640
     97       7.6229     -0.06578
     98       7.6229     -0.06578
     99       7.6229     -0.06578
    100       7.6229     -0.06578
    101       7.6558     -0.07033
    102       7.6558     -0.07032
    103       7.6558     -0.07032
    104       7.6558     -0.07032


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


 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
 23.273 -17.219   0.022   0.002  -0.000  -0.013  -0.002   0.000
-17.219   8.633  -0.011  -0.001   0.000   0.008   0.001  -0.000
  0.022  -0.011  12.071   0.000   0.000  -5.957  -0.001  -0.000
  0.002  -0.001   0.000  12.076   0.000  -0.001  -5.965  -0.000
 -0.000   0.000   0.000   0.000  12.082  -0.000  -0.000  -5.966
 -0.013   0.008  -5.957  -0.001  -0.000  14.237   0.001  -0.000
 -0.002   0.001  -0.001  -5.965  -0.000   0.001  14.247  -0.000
  0.000  -0.000  -0.000  -0.000  -5.966  -0.000  -0.000  14.246
  0.000  -0.000  -0.000   0.000   0.007   0.000   0.000  -0.004
  0.000   0.000   0.000   0.008   0.000  -0.000  -0.004   0.000
  0.001   0.000  -0.003   0.003   0.000   0.002  -0.001   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.004  -0.001  -0.006  -0.000  -0.000   0.003   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.015   0.000  -0.000   0.008
 -0.000  -0.000  -0.000  -0.015  -0.000   0.001   0.008  -0.000
 -0.002  -0.001   0.007  -0.005  -0.000  -0.003   0.003  -0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
 -0.007   0.002   0.012   0.000   0.000  -0.006  -0.000   0.000
 -0.002   0.001  -0.002   0.003  -0.000   0.001  -0.001   0.000
 -0.000   0.000  -0.000  -0.000   0.006   0.000   0.000  -0.002
 -0.000   0.000   0.002   0.000   0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004   0.000   0.001  -0.004  -0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.000   0.000  -0.001
  0.002  -0.001   0.001  -0.002  -0.000  -0.000   0.002   0.000
 -0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000   0.001
 -0.002   0.001  -0.001   0.003  -0.000   0.001  -0.001   0.000
 -0.000   0.000  -0.000  -0.000   0.006   0.000   0.000  -0.002
 -0.000   0.000   0.002   0.000   0.000  -0.002  -0.001  -0.000
 -0.002   0.001  -0.003   0.004   0.000   0.001  -0.004  -0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.000   0.000  -0.001
  0.002  -0.001   0.001  -0.002  -0.000  -0.000   0.002   0.000
 -0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.961  -0.109   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.002  -0.001  -0.000   0.001  -0.000   0.000   0.001
 -0.109   0.632  -0.001  -0.001   0.000   0.001   0.001  -0.000   0.000   0.032   0.002   0.000   0.027   0.000   0.006   0.001
  0.001  -0.001   2.027   0.002   0.000  -0.019  -0.002   0.000  -0.000  -0.011   0.008  -0.000  -0.019   0.000  -0.001   0.001
  0.000  -0.001   0.002   2.029   0.000  -0.002  -0.020   0.000   0.000   0.006  -0.008   0.000   0.014   0.000  -0.001  -0.001
  0.000   0.000   0.000   0.000   2.026  -0.000   0.000  -0.018  -0.031   0.000   0.000   0.024  -0.000  -0.005   0.000  -0.000
 -0.000   0.001  -0.019  -0.002   0.000   0.008   0.001   0.000  -0.000   0.005  -0.003   0.000   0.007   0.000   0.001  -0.001
  0.000   0.001  -0.002  -0.020   0.000   0.001   0.008   0.000   0.000  -0.004   0.002   0.000  -0.005   0.000  -0.001   0.000
  0.000  -0.000   0.000   0.000  -0.018  -0.000   0.000   0.008   0.011   0.000   0.000  -0.009   0.000   0.002   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.031  -0.000   0.000   0.011   0.422   0.000  -0.000   0.173   0.000   0.065   0.000  -0.000
 -0.002   0.032  -0.011   0.006   0.000   0.005  -0.004   0.000   0.000   0.388  -0.083   0.000   0.081  -0.000   0.060  -0.015
 -0.001   0.002   0.008  -0.008   0.000  -0.003   0.002  -0.000  -0.000  -0.083   0.434   0.000  -0.001  -0.000  -0.015   0.065
 -0.000   0.000  -0.000   0.000   0.024   0.000   0.000  -0.009   0.173   0.000  -0.000   0.424  -0.000   0.031   0.000   0.000
  0.001   0.027  -0.019   0.014  -0.000   0.007  -0.005   0.000  -0.000   0.081  -0.001  -0.000   0.376   0.000   0.016   0.001
 -0.000   0.000   0.000   0.000  -0.005   0.000   0.000   0.002   0.065  -0.000  -0.000   0.031   0.000   0.011   0.000  -0.000
  0.000   0.006  -0.001  -0.001   0.000   0.001  -0.001   0.000   0.000   0.060  -0.015   0.000   0.016   0.000   0.010  -0.003
  0.001   0.001   0.001  -0.001  -0.000  -0.001   0.000  -0.000  -0.000  -0.015   0.065   0.000   0.001  -0.000  -0.003   0.010
  0.000   0.000  -0.000   0.000   0.003  -0.000  -0.000  -0.002   0.031   0.000  -0.000   0.067   0.000   0.006   0.000   0.000
  0.001   0.004  -0.001   0.002   0.000   0.001  -0.001   0.000   0.000   0.016   0.001  -0.000   0.056  -0.000   0.003   0.000
  0.021  -0.206   0.001   0.091  -0.000  -0.014  -0.053  -0.000  -0.000  -0.010   0.341   0.000   0.236   0.000  -0.000   0.054
  0.000  -0.000  -0.000   0.000   0.160   0.000   0.000  -0.087  -0.114   0.000  -0.000   0.091  -0.000  -0.016   0.000  -0.000
  0.003   0.101   0.005  -0.054  -0.000  -0.001   0.032   0.000   0.000   0.176   0.230  -0.000   0.271   0.000   0.028   0.035
  0.009  -0.092  -0.080   0.007  -0.000   0.041   0.001   0.000   0.000   0.165  -0.394   0.000  -0.156   0.000   0.023  -0.062
  0.000   0.000   0.000  -0.000   0.039   0.000   0.000  -0.013   0.233   0.000  -0.000   0.246   0.000   0.040   0.000  -0.000
 -0.013   0.178   0.069  -0.000   0.000  -0.044  -0.010  -0.000   0.000   0.127  -0.018   0.000   0.160  -0.000   0.020  -0.002
  0.000  -0.000   0.000   0.000  -0.043  -0.000  -0.000   0.012   0.224   0.000   0.000   0.214   0.000   0.035   0.000  -0.000
 -0.023   0.228  -0.009  -0.111   0.000   0.018   0.059   0.000  -0.000   0.044  -0.373   0.000  -0.306   0.000   0.003  -0.060
  0.000  -0.000   0.000  -0.000  -0.195  -0.000  -0.000   0.099   0.171   0.000   0.000  -0.127   0.000   0.022   0.000   0.000
 -0.002  -0.110  -0.003   0.068   0.000  -0.001  -0.037  -0.000   0.000  -0.219  -0.281   0.000  -0.290   0.000  -0.033  -0.041
 -0.009   0.084   0.098  -0.011   0.000  -0.047   0.001  -0.000  -0.000  -0.201   0.436   0.000   0.178   0.000  -0.028   0.069
  0.000  -0.000   0.000   0.000  -0.043  -0.000  -0.000   0.014  -0.261  -0.000   0.000  -0.290  -0.000  -0.044  -0.000   0.000
  0.014  -0.201  -0.089  -0.006  -0.000   0.051   0.013   0.000   0.000  -0.155   0.015   0.000  -0.175   0.000  -0.024   0.002
  0.000  -0.000  -0.000   0.000   0.046   0.000  -0.000  -0.013  -0.266   0.000  -0.000  -0.243   0.000  -0.041   0.000  -0.000


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


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0665: real time      0.0665
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.6572: real time      0.6573
    STRESS:  cpu time      1.0781: real time      1.0795
    FORCOR:  cpu time      0.0070: real time      0.0070
    FORHAR:  cpu time      0.0020: real time      0.0020
    MIXING:  cpu time      0.0006: real time      0.0006
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   625.32328   625.32328   625.32328
  Ewald   -3471.44107 -3713.32469 -3621.41285     0.00000    -0.00002    -0.00000
  Hartree   548.78970   444.29420   486.82648    -0.00000     0.00000    -0.00000
  E(xc)    -690.14191  -690.93386  -690.78554    -0.00000     0.00000    -0.00000
  Local    -667.68669  -322.52801  -456.36229    -0.00000     0.00001    -0.00000
  n-local  1396.19006  1397.85730  1397.43223    -0.48314    -0.00066    -0.00007
  augment  -371.02778  -369.02077  -368.37480    -0.00000    -0.00000    -0.00000
  Kinetic  2629.82574  2628.10548  2627.51743     1.13053     0.00166     0.00060
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16867    -0.22706     0.16393     0.00000     0.00000     0.00000
  in kB      -0.58993    -0.79418     0.57337     0.00000     0.00000     0.00000
  external pressure =       -0.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      458.07
      direct lattice vectors                 reciprocal lattice vectors
     4.010517966  0.000000000  0.000000000     0.249344351 -0.000000000  0.000000000
     0.000000000  7.448371341  0.000000000    -0.000000000  0.134257538  0.000000000
     0.000000000  0.000000000 15.334569839     0.000000000  0.000000000  0.065212132

  length of vectors
     4.010517966  7.448371341 15.334569839     0.249344351  0.134257538  0.065212132


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.271E-13 -.318E+02 -.595E+01   0.368E-14 0.307E+02 0.591E+01   0.805E-17 0.112E+01 0.501E-01   0.129E-13 0.569E-02 -.117E-01
   0.719E-13 0.318E+02 0.595E+01   -.424E-13 -.307E+02 -.591E+01   0.178E-16 -.112E+01 -.501E-01   -.200E-13 -.569E-02 0.117E-01
   -.123E-13 -.318E+02 0.595E+01   0.140E-13 0.307E+02 -.591E+01   0.808E-17 0.112E+01 -.501E-01   0.464E-13 0.569E-02 0.117E-01
   0.436E-13 0.318E+02 -.595E+01   0.132E-13 -.307E+02 0.591E+01   0.180E-16 -.112E+01 0.501E-01   -.869E-13 -.569E-02 -.117E-01
   -.526E-14 -.167E+01 -.422E+01   -.334E-13 0.121E+01 0.390E+01   0.379E-17 0.451E+00 0.315E+00   0.485E-13 -.754E-04 0.121E-01
   0.279E-13 0.167E+01 0.422E+01   0.162E-15 -.121E+01 -.390E+01   -.415E-17 -.451E+00 -.315E+00   -.622E-13 0.754E-04 -.121E-01
   0.245E-13 -.167E+01 0.422E+01   0.380E-15 0.121E+01 -.390E+01   0.435E-17 0.451E+00 -.315E+00   -.563E-13 -.754E-04 -.121E-01
   0.786E-13 0.167E+01 -.422E+01   -.301E-13 -.121E+01 0.390E+01   -.361E-17 -.451E+00 0.315E+00   0.536E-13 0.754E-04 0.121E-01
   0.312E-14 0.476E+01 -.133E+02   0.261E-13 -.429E+01 0.137E+02   -.249E-18 -.457E+00 -.306E+00   -.237E-13 0.235E-02 -.125E-01
   -.873E-14 -.476E+01 0.133E+02   0.245E-13 0.429E+01 -.137E+02   0.305E-17 0.457E+00 0.306E+00   0.998E-14 -.235E-02 0.125E-01
   -.114E-13 0.476E+01 0.133E+02   0.106E-13 -.429E+01 -.137E+02   -.331E-17 -.457E+00 0.306E+00   0.247E-13 0.235E-02 0.125E-01
   -.145E-13 -.476E+01 -.133E+02   0.112E-13 0.429E+01 0.137E+02   -.359E-17 0.457E+00 -.306E+00   -.258E-13 -.235E-02 -.125E-01
   -.951E-14 0.165E+02 0.122E+00   -.209E-13 -.170E+02 0.359E+00   -.156E-17 0.487E+00 -.504E+00   0.188E-13 0.204E-03 0.235E-01
   -.374E-13 -.165E+02 -.122E+00   0.145E-13 0.170E+02 -.359E+00   -.133E-17 -.487E+00 0.504E+00   -.151E-13 -.204E-03 -.235E-01
   -.320E-14 0.165E+02 -.122E+00   0.228E-13 -.170E+02 -.359E+00   -.847E-18 0.487E+00 0.504E+00   0.166E-13 0.204E-03 -.235E-01
   0.693E-14 -.165E+02 0.122E+00   0.408E-13 0.170E+02 0.359E+00   0.229E-17 -.487E+00 -.504E+00   -.158E-13 -.204E-03 0.235E-01
   -.432E-14 -.229E+02 -.654E+01   -.122E-13 0.219E+02 0.591E+01   0.798E-17 0.934E+00 0.650E+00   0.230E-13 -.630E-02 -.246E-01
   0.160E-13 0.229E+02 0.654E+01   0.542E-14 -.219E+02 -.591E+01   -.789E-17 -.934E+00 -.650E+00   -.241E-13 0.630E-02 0.246E-01
   -.145E-13 -.229E+02 0.654E+01   0.943E-14 0.219E+02 -.591E+01   0.760E-17 0.934E+00 -.650E+00   0.469E-14 -.630E-02 0.246E-01
   -.201E-13 0.229E+02 -.654E+01   0.283E-14 -.219E+02 0.591E+01   -.785E-17 -.934E+00 0.650E+00   -.956E-14 0.630E-02 -.246E-01
 -----------------------------------------------------------------------------------------------
   0.158E-12 0.264E-02 -.186E-02   0.605E-13 0.000E+00 -.746E-13   0.466E-16 0.111E-15 -.222E-15   -.803E-13 0.125E-07 0.522E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.00263      1.91652      0.65008         0.000000      0.014046     -0.004123
      3.00789      5.53186     14.68449        -0.000000     -0.014046      0.004123
      1.00263      5.64070      7.01720         0.000000      0.014046      0.004123
      3.00789      1.80767      8.31737        -0.000000     -0.014046     -0.004123
      1.00263      0.99050     12.13654        -0.000000     -0.013522      0.011706
      3.00789      6.45787      3.19803         0.000000      0.013522     -0.011706
      1.00263      4.71468     10.86532        -0.000000     -0.013522     -0.011706
      3.00789      2.73369      4.46925         0.000000      0.013522      0.011706
      1.00263      1.10908      3.38655         0.000000      0.009624     -0.007016
      3.00789      6.33929     11.94802        -0.000000     -0.009624      0.007016
      1.00263      4.83327      4.28074         0.000000      0.009624      0.007016
      3.00789      2.61511     11.05383        -0.000000     -0.009624     -0.007016
      1.00263      2.75585      6.59837         0.000000      0.019672      0.001119
      3.00789      4.69252      8.73620        -0.000000     -0.019672     -0.001119
      1.00263      6.48004      1.06892         0.000000      0.019672     -0.001119
      3.00789      0.96833     14.26565        -0.000000     -0.019672      0.001119
      3.00789      3.64417      1.63858        -0.000000     -0.005351     -0.002831
      1.00263      3.80420     13.69599         0.000000      0.005351      0.002831
      3.00789      7.36836      6.02871        -0.000000     -0.005351      0.002831
      1.00263      0.08001      9.30586         0.000000      0.005351     -0.002831
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.002641     -0.001856


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -136.82183185 eV

  energy  without entropy=     -136.67724076  energy(sigma->0) =     -136.77363482
 
 d Force = 0.6119783E-03[ 0.395E-03, 0.829E-03]  d Energy = 0.6072468E-03 0.473E-05
 d Force =-0.6867656E+00[-0.691E+00,-0.682E+00]  d Ewald  =-0.6305588E+01 0.562E+01


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


    POTLOK:  cpu time      0.0113: real time      0.0128


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


 stress matrix after NEB project (eV)
     -0.16867      0.00000      0.00000
      0.00000     -0.22706      0.00000
      0.00000      0.00000      0.16393
  FORCES: max atom, RMS     0.019704    0.014839
  FORCE total and by dimension    0.066360    0.019672
  Stress total and by dimension    0.326922    0.227061


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     43.9487: real time     44.2120
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    60343. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      20070. kBytes
   fftplans  :        731. kBytes
   grid      :       1109. kBytes
   one-center:        147. kBytes
   wavefun   :       8286. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      594.311
                            User time (sec):      579.693
                          System time (sec):       14.618
                         Elapsed time (sec):      602.015
  
                   Maximum memory used (kb):      239328.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        82052
                          Major page faults:           23
                 Voluntary context switches:        13701
