 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.10.28  11:37:15
 running    4 mpi-ranks, on    1 nodes
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


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


 INCAR:
   SYSTEM = ZnS labelled qNEP teaching frame
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = 8
   NSW = 1
   ISIF = 3
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 2
   LCALCEPS = .FALSE.
   LEPSILON = .TRUE.
   NFREE = 2
   POTIM = 0.015

 POTCAR:    PAW_PBE S 06Sep2000                   
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE S 06Sep2000                   
   SHA256 =  0fc7481fb0695f01bdc6462160264c5c84044ae9ec85a907d398b887a2bc3132 S/POTCAR              
   COPYR  = (c) Copyright 06Sep2000 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   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
 
 POTCAR:    PAW_PBE Zn 06Sep2000                  
   SHA256 =  501fddbd8274dd8e9725d4f3de27861d7f1e553a7e18441bc79fed8f346e7f23 Zn/POTCAR             
   COPYR  = (c) Copyright 06Sep2000 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Zn: d10 p2                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =  1748.8345 eV,  128.5357 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Zn 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.000    partial core radius                                                         
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)                               
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                                          
   RCLOC  =    1.828    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  575.892                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.347    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.324    radius for radial grids                                                     
   RDEPT  =    1.788    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -9524.6913   2.0000                                                             
     2  0  0.50     -1158.1882   2.0000                                                             
     2  1  1.50     -1003.8506   6.0000                                                             
     3  0  0.50      -129.2194   2.0000                                                             
     3  1  1.50       -83.3890   6.0000                                                             
     3  2  2.50       -10.1410  10.0000                                                             
     4  0  0.50        -5.9785   2.0000                                                             
     4  1  0.50        -4.0817   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2    -10.1410010     23  2.300                                                                 
     2    -11.5015836     23  2.300                                                                 
     0     -5.9785163     23  2.300                                                                 
     0      1.1858015     23  2.300                                                                 
     1     -2.7211652     23  2.300                                                                 
     1     13.2444212     23  2.300                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           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=           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  =           6
   number of lm-projection operators is LMMAX =          18
 
  PAW_PBE S 06Sep2000                   :
 energy of atom  1       EATOM= -276.8230
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE Zn 06Sep2000                  :
 energy of atom  2       EATOM=-1748.8345
 kinetic energy error for atom=    0.0027 (will be added to EATOM!!)
 
 
 POSCAR: S  Zn
  positions in direct lattice
  No initial velocities read in


 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.243  0.257  0.257-   2 2.34   2 2.34   2 2.38   2 2.38
   2  0.000  0.000  0.000-   1 2.34   1 2.34   1 2.38   1 2.38
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


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


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

                                     Primitive cell                                     

  volume of cell :      40.4697

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.725000000  2.725000000    -0.183486239  0.183486239  0.183486239
     2.725000000  0.000000000  2.725000000     0.183486239 -0.183486239  0.183486239
     2.725000000  2.725000000  0.000000000     0.183486239  0.183486239 -0.183486239

  length of vectors
     3.853731957  3.853731957  3.853731957     0.317807488  0.317807488  0.317807488

  position of ions in fractional coordinates (direct lattice)
     0.242660550  0.257339450  0.257339450
     0.000000000  0.000000000  0.000000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2

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

 
 
 KPOINTS: Gamma mesh                              

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    7    7    7

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.026212320  0.026212320  0.026212320     0.142857143  0.000000000  0.000000000
     0.026212320 -0.026212320  0.026212320     0.000000000  0.142857143 -0.000000000
     0.026212320  0.026212320 -0.026212320    -0.000000000 -0.000000000  0.142857143

  Length of vectors
     0.045401070  0.045401070  0.045401070

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     64 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      4.000000
  0.000000  0.142857  0.000000      4.000000
  0.285714  0.000000  0.000000      4.000000
  0.000000  0.285714  0.000000      4.000000
  0.428571  0.000000  0.000000      4.000000
  0.000000  0.428571  0.000000      4.000000
  0.142857  0.142857  0.000000      4.000000
  0.000000  0.142857  0.142857      2.000000
  0.285714  0.142857  0.000000      8.000000
  0.000000  0.285714  0.142857      4.000000
  0.142857  0.000000  0.285714      8.000000
  0.142857 -0.142857 -0.142857      4.000000
  0.428571  0.142857  0.000000      8.000000
  0.000000  0.428571  0.142857      4.000000
  0.142857  0.000000  0.428571      8.000000
  0.285714 -0.142857 -0.142857      4.000000
 -0.428571  0.142857  0.000000      8.000000
  0.000000 -0.428571  0.142857      4.000000
  0.142857  0.000000 -0.428571      8.000000
  0.428571 -0.142857 -0.142857      4.000000
 -0.285714  0.142857  0.000000      8.000000
  0.000000 -0.285714  0.142857      4.000000
  0.142857  0.000000 -0.285714      8.000000
 -0.428571 -0.142857 -0.142857      4.000000
 -0.142857  0.142857  0.000000      8.000000
  0.000000 -0.142857  0.142857      2.000000
 -0.285714 -0.142857 -0.142857      2.000000
  0.285714  0.285714  0.000000      4.000000
  0.000000  0.285714  0.285714      2.000000
  0.428571  0.285714  0.000000      8.000000
  0.000000  0.428571  0.285714      4.000000
  0.285714  0.000000  0.428571      8.000000
  0.142857 -0.285714 -0.285714      4.000000
 -0.428571  0.285714  0.000000      8.000000
  0.000000 -0.428571  0.285714      4.000000
  0.285714  0.000000 -0.428571      8.000000
  0.285714 -0.285714 -0.285714      4.000000
 -0.285714  0.285714  0.000000      8.000000
  0.000000 -0.285714  0.285714      2.000000
  0.428571 -0.285714 -0.285714      2.000000
  0.428571  0.428571  0.000000      4.000000
  0.000000  0.428571  0.428571      2.000000
 -0.428571  0.428571  0.000000      8.000000
  0.000000 -0.428571  0.428571      2.000000
  0.142857 -0.428571 -0.428571      2.000000
  0.428571  0.285714  0.142857      4.000000
  0.142857  0.428571  0.285714      8.000000
  0.285714  0.142857  0.428571      8.000000
  0.142857  0.285714 -0.142857      4.000000
 -0.428571  0.285714  0.142857      8.000000
  0.142857 -0.428571  0.285714      8.000000
  0.285714  0.142857 -0.428571      8.000000
  0.142857  0.428571 -0.142857      8.000000
  0.285714 -0.142857 -0.285714      8.000000
 -0.428571 -0.285714  0.428571      8.000000
 -0.428571  0.428571  0.142857      4.000000
  0.142857 -0.428571  0.428571      8.000000
  0.428571  0.142857 -0.428571      8.000000
  0.285714  0.428571 -0.142857      4.000000
 -0.285714  0.428571  0.142857      8.000000
  0.142857 -0.285714  0.428571      4.000000
  0.428571  0.142857 -0.285714      8.000000
  0.285714 -0.285714 -0.428571      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.026212  0.026212  0.026212      4.000000
  0.026212 -0.026212  0.026212      4.000000
 -0.052425  0.052425  0.052425      4.000000
  0.052425 -0.052425  0.052425      4.000000
 -0.078637  0.078637  0.078637      4.000000
  0.078637 -0.078637  0.078637      4.000000
  0.000000  0.000000  0.052425      4.000000
  0.052425  0.000000  0.000000      2.000000
 -0.026212  0.026212  0.078637      8.000000
  0.078637 -0.026212  0.026212      4.000000
  0.026212  0.078637 -0.026212      8.000000
 -0.078637  0.026212  0.026212      4.000000
 -0.052425  0.052425  0.104849      8.000000
  0.104849 -0.052425  0.052425      4.000000
  0.052425  0.104849 -0.052425      8.000000
 -0.104849  0.052425  0.052425      4.000000
  0.104849 -0.104849 -0.052425      8.000000
 -0.052425  0.104849 -0.104849      4.000000
 -0.104849 -0.052425  0.104849      8.000000
 -0.131062  0.078637  0.078637      4.000000
  0.078637 -0.078637 -0.026212      8.000000
 -0.026212  0.078637 -0.078637      4.000000
 -0.078637 -0.026212  0.078637      8.000000
  0.026212 -0.078637 -0.078637      4.000000
  0.052425 -0.052425  0.000000      8.000000
  0.000000  0.052425 -0.052425      2.000000
  0.000000 -0.052425 -0.052425      2.000000
  0.000000  0.000000  0.104849      4.000000
  0.104849  0.000000  0.000000      2.000000
 -0.026212  0.026212  0.131062      8.000000
  0.131062 -0.026212  0.026212      4.000000
  0.026212  0.131062 -0.026212      8.000000
 -0.131062  0.026212  0.026212      4.000000
  0.131062 -0.131062 -0.026212      8.000000
 -0.026212  0.131062 -0.131062      4.000000
 -0.131062 -0.026212  0.131062      8.000000
 -0.157274  0.052425  0.052425      4.000000
  0.104849 -0.104849  0.000000      8.000000
  0.000000  0.104849 -0.104849      2.000000
 -0.183486  0.078637  0.078637      2.000000
  0.000000  0.000000  0.157274      4.000000
  0.157274  0.000000  0.000000      2.000000
  0.157274 -0.157274  0.000000      8.000000
  0.000000  0.157274 -0.157274      2.000000
 -0.183486  0.026212  0.026212      2.000000
  0.000000  0.052425  0.104849      4.000000
  0.104849  0.000000  0.052425      8.000000
  0.052425  0.104849  0.000000      8.000000
  0.000000 -0.052425  0.104849      4.000000
  0.157274 -0.104849 -0.052425      8.000000
 -0.052425  0.157274 -0.104849      8.000000
 -0.104849 -0.052425  0.157274      8.000000
  0.026212 -0.078637  0.131062      8.000000
 -0.131062  0.026212  0.078637      8.000000
  0.104849  0.052425 -0.209699      8.000000
  0.183486 -0.131062 -0.026212      4.000000
 -0.026212  0.183486 -0.131062      8.000000
 -0.131062 -0.026212  0.183486      8.000000
  0.000000 -0.052425  0.157274      4.000000
  0.157274 -0.104849  0.000000      8.000000
  0.000000  0.157274 -0.104849      4.000000
 -0.104849  0.000000  0.157274      8.000000
 -0.183486  0.026212  0.078637      4.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found    343 k-points in 1st BZ
 the following    343 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.00291545   1 t-inv F
  0.142857  0.000000  0.000000    0.00291545   2 t-inv F
  0.000000  0.142857  0.000000    0.00291545   3 t-inv F
  0.285714  0.000000  0.000000    0.00291545   4 t-inv F
  0.000000  0.285714  0.000000    0.00291545   5 t-inv F
  0.428571  0.000000  0.000000    0.00291545   6 t-inv F
  0.000000  0.428571  0.000000    0.00291545   7 t-inv F
  0.142857  0.142857  0.000000    0.00291545   8 t-inv F
  0.000000  0.142857  0.142857    0.00291545   9 t-inv F
  0.285714  0.142857  0.000000    0.00291545  10 t-inv F
  0.000000  0.285714  0.142857    0.00291545  11 t-inv F
  0.142857  0.000000  0.285714    0.00291545  12 t-inv F
  0.142857 -0.142857 -0.142857    0.00291545  13 t-inv F
  0.428571  0.142857  0.000000    0.00291545  14 t-inv F
  0.000000  0.428571  0.142857    0.00291545  15 t-inv F
  0.142857  0.000000  0.428571    0.00291545  16 t-inv F
  0.285714 -0.142857 -0.142857    0.00291545  17 t-inv F
 -0.428571  0.142857  0.000000    0.00291545  18 t-inv F
  0.000000 -0.428571  0.142857    0.00291545  19 t-inv F
  0.142857  0.000000 -0.428571    0.00291545  20 t-inv F
  0.428571 -0.142857 -0.142857    0.00291545  21 t-inv F
 -0.285714  0.142857  0.000000    0.00291545  22 t-inv F
  0.000000 -0.285714  0.142857    0.00291545  23 t-inv F
  0.142857  0.000000 -0.285714    0.00291545  24 t-inv F
 -0.428571 -0.142857 -0.142857    0.00291545  25 t-inv F
 -0.142857  0.142857  0.000000    0.00291545  26 t-inv F
  0.000000 -0.142857  0.142857    0.00291545  27 t-inv F
 -0.285714 -0.142857 -0.142857    0.00291545  28 t-inv F
  0.285714  0.285714  0.000000    0.00291545  29 t-inv F
  0.000000  0.285714  0.285714    0.00291545  30 t-inv F
  0.428571  0.285714  0.000000    0.00291545  31 t-inv F
  0.000000  0.428571  0.285714    0.00291545  32 t-inv F
  0.285714  0.000000  0.428571    0.00291545  33 t-inv F
  0.142857 -0.285714 -0.285714    0.00291545  34 t-inv F
 -0.428571  0.285714  0.000000    0.00291545  35 t-inv F
  0.000000 -0.428571  0.285714    0.00291545  36 t-inv F
  0.285714  0.000000 -0.428571    0.00291545  37 t-inv F
  0.285714 -0.285714 -0.285714    0.00291545  38 t-inv F
 -0.285714  0.285714  0.000000    0.00291545  39 t-inv F
  0.000000 -0.285714  0.285714    0.00291545  40 t-inv F
  0.428571 -0.285714 -0.285714    0.00291545  41 t-inv F
  0.428571  0.428571  0.000000    0.00291545  42 t-inv F
  0.000000  0.428571  0.428571    0.00291545  43 t-inv F
 -0.428571  0.428571  0.000000    0.00291545  44 t-inv F
  0.000000 -0.428571  0.428571    0.00291545  45 t-inv F
  0.142857 -0.428571 -0.428571    0.00291545  46 t-inv F
  0.428571  0.285714  0.142857    0.00291545  47 t-inv F
  0.142857  0.428571  0.285714    0.00291545  48 t-inv F
  0.285714  0.142857  0.428571    0.00291545  49 t-inv F
  0.142857  0.285714 -0.142857    0.00291545  50 t-inv F
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 -0.142857 -0.428571  0.142857    0.00291545  54 t-inv T
  0.142857 -0.285714  0.285714    0.00291545  54 t-inv T
  0.142857  0.285714 -0.285714    0.00291545  54 t-inv T
 -0.142857  0.142857 -0.428571    0.00291545  54 t-inv T
 -0.285714  0.142857  0.285714    0.00291545  55 t-inv T
  0.285714  0.428571  0.571429    0.00291545  55 t-inv T
  0.285714  0.571429  0.428571    0.00291545  55 t-inv T
 -0.285714  0.285714  0.142857    0.00291545  55 t-inv T
  0.428571  0.285714 -0.428571    0.00291545  56 t-inv T
 -0.428571 -0.142857 -0.857143    0.00291545  56 t-inv T
 -0.428571 -0.857143 -0.142857    0.00291545  56 t-inv T
  0.428571 -0.428571  0.285714    0.00291545  56 t-inv T
 -0.142857  0.428571 -0.428571    0.00291545  58 t-inv T
  0.142857  0.571429 -0.285714    0.00291545  58 t-inv T
  0.142857 -0.285714  0.571429    0.00291545  58 t-inv T
 -0.142857 -0.428571  0.428571    0.00291545  58 t-inv T
 -0.428571 -0.142857  0.428571    0.00291545  59 t-inv T
  0.428571  0.285714  0.857143    0.00291545  59 t-inv T
  0.428571  0.857143  0.285714    0.00291545  59 t-inv T
 -0.428571  0.428571 -0.142857    0.00291545  59 t-inv T
  0.285714 -0.428571 -0.142857    0.00291545  61 t-inv T
 -0.285714 -0.714286 -0.428571    0.00291545  61 t-inv T
 -0.285714 -0.428571 -0.714286    0.00291545  61 t-inv T
  0.285714 -0.142857 -0.428571    0.00291545  61 t-inv T
 -0.428571 -0.142857  0.285714    0.00291545  63 t-inv T
  0.428571  0.285714  0.714286    0.00291545  63 t-inv T
  0.428571  0.714286  0.285714    0.00291545  63 t-inv T
 -0.428571  0.285714 -0.142857    0.00291545  63 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =     64   k-points in BZ     NKDIM =     64   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  27000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  21216
   dimension x,y,z NGX =    30 NGY =   30 NGZ =   30
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=   60
   support grid    NGXF=    60 NGYF=   60 NGZF=   60
   ions per type =               1   1
   NGX,Y,Z   is equivalent  to a cutoff of  12.94, 12.94, 12.94 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.88, 25.88, 25.88 a.u.

 SYSTEM =  ZnS labelled qNEP teaching frame        
 POSCAR =  S  Zn                                   

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    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  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.   7.37  7.37  7.37*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  575.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   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

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      1    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =      8    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      2    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.0150    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 = 0.42E+48 mass=  -0.339E-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 =  32.07 65.39
  Ionic Valenz
   ZVAL   =   6.00 12.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      18.0000    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;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.23       136.55
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.249652  2.361500 21.247275  1.561631
  Thomas-Fermi vector in A             =   2.383683
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 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
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   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
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 Linear response parameters
   LEPSILON=     T    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
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 linear response using symmetry
 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            7
 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)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      550.00
  volume of cell :       40.47
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.725000000  2.725000000    -0.183486239  0.183486239  0.183486239
     2.725000000  0.000000000  2.725000000     0.183486239 -0.183486239  0.183486239
     2.725000000  2.725000000  0.000000000     0.183486239  0.183486239 -0.183486239

  length of vectors
     3.853731957  3.853731957  3.853731957     0.317807488  0.317807488  0.317807488


 
 k-points in units of 2pi/SCALE and weight: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.003
  -0.02621232  0.02621232  0.02621232       0.012
   0.02621232 -0.02621232  0.02621232       0.012
  -0.05242464  0.05242464  0.05242464       0.012
   0.05242464 -0.05242464  0.05242464       0.012
  -0.07863696  0.07863696  0.07863696       0.012
   0.07863696 -0.07863696  0.07863696       0.012
   0.00000000  0.00000000  0.05242464       0.012
   0.05242464  0.00000000  0.00000000       0.006
  -0.02621232  0.02621232  0.07863696       0.023
   0.07863696 -0.02621232  0.02621232       0.012
   0.02621232  0.07863696 -0.02621232       0.023
  -0.07863696  0.02621232  0.02621232       0.012
  -0.05242464  0.05242464  0.10484928       0.023
   0.10484928 -0.05242464  0.05242464       0.012
   0.05242464  0.10484928 -0.05242464       0.023
  -0.10484928  0.05242464  0.05242464       0.012
   0.10484928 -0.10484928 -0.05242464       0.023
  -0.05242464  0.10484928 -0.10484928       0.012
  -0.10484928 -0.05242464  0.10484928       0.023
  -0.13106160  0.07863696  0.07863696       0.012
   0.07863696 -0.07863696 -0.02621232       0.023
  -0.02621232  0.07863696 -0.07863696       0.012
  -0.07863696 -0.02621232  0.07863696       0.023
   0.02621232 -0.07863696 -0.07863696       0.012
   0.05242464 -0.05242464  0.00000000       0.023
   0.00000000  0.05242464 -0.05242464       0.006
   0.00000000 -0.05242464 -0.05242464       0.006
   0.00000000  0.00000000  0.10484928       0.012
   0.10484928  0.00000000  0.00000000       0.006
  -0.02621232  0.02621232  0.13106160       0.023
   0.13106160 -0.02621232  0.02621232       0.012
   0.02621232  0.13106160 -0.02621232       0.023
  -0.13106160  0.02621232  0.02621232       0.012
   0.13106160 -0.13106160 -0.02621232       0.023
  -0.02621232  0.13106160 -0.13106160       0.012
  -0.13106160 -0.02621232  0.13106160       0.023
  -0.15727392  0.05242464  0.05242464       0.012
   0.10484928 -0.10484928  0.00000000       0.023
   0.00000000  0.10484928 -0.10484928       0.006
  -0.18348624  0.07863696  0.07863696       0.006
   0.00000000  0.00000000  0.15727392       0.012
   0.15727392  0.00000000  0.00000000       0.006
   0.15727392 -0.15727392  0.00000000       0.023
   0.00000000  0.15727392 -0.15727392       0.006
  -0.18348624  0.02621232  0.02621232       0.006
   0.00000000  0.05242464  0.10484928       0.012
   0.10484928  0.00000000  0.05242464       0.023
   0.05242464  0.10484928  0.00000000       0.023
   0.00000000 -0.05242464  0.10484928       0.012
   0.15727392 -0.10484928 -0.05242464       0.023
  -0.05242464  0.15727392 -0.10484928       0.023
  -0.10484928 -0.05242464  0.15727392       0.023
   0.02621232 -0.07863696  0.13106160       0.023
  -0.13106160  0.02621232  0.07863696       0.023
   0.10484928  0.05242464 -0.20969856       0.023
   0.18348624 -0.13106160 -0.02621232       0.012
  -0.02621232  0.18348624 -0.13106160       0.023
  -0.13106160 -0.02621232  0.18348624       0.023
   0.00000000 -0.05242464  0.15727392       0.012
   0.15727392 -0.10484928  0.00000000       0.023
   0.00000000  0.15727392 -0.10484928       0.012
  -0.10484928  0.00000000  0.15727392       0.023
  -0.18348624  0.02621232  0.07863696       0.012
 
 k-points in reciprocal lattice and weights: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.003
   0.14285714  0.00000000  0.00000000       0.012
   0.00000000  0.14285714  0.00000000       0.012
   0.28571429  0.00000000  0.00000000       0.012
   0.00000000  0.28571429  0.00000000       0.012
   0.42857143  0.00000000  0.00000000       0.012
   0.00000000  0.42857143  0.00000000       0.012
   0.14285714  0.14285714  0.00000000       0.012
   0.00000000  0.14285714  0.14285714       0.006
   0.28571429  0.14285714  0.00000000       0.023
   0.00000000  0.28571429  0.14285714       0.012
   0.14285714  0.00000000  0.28571429       0.023
   0.14285714 -0.14285714 -0.14285714       0.012
   0.42857143  0.14285714  0.00000000       0.023
   0.00000000  0.42857143  0.14285714       0.012
   0.14285714  0.00000000  0.42857143       0.023
   0.28571429 -0.14285714 -0.14285714       0.012
  -0.42857143  0.14285714  0.00000000       0.023
   0.00000000 -0.42857143  0.14285714       0.012
   0.14285714  0.00000000 -0.42857143       0.023
   0.42857143 -0.14285714 -0.14285714       0.012
  -0.28571429  0.14285714  0.00000000       0.023
   0.00000000 -0.28571429  0.14285714       0.012
   0.14285714  0.00000000 -0.28571429       0.023
  -0.42857143 -0.14285714 -0.14285714       0.012
  -0.14285714  0.14285714  0.00000000       0.023
   0.00000000 -0.14285714  0.14285714       0.006
  -0.28571429 -0.14285714 -0.14285714       0.006
   0.28571429  0.28571429  0.00000000       0.012
   0.00000000  0.28571429  0.28571429       0.006
   0.42857143  0.28571429  0.00000000       0.023
   0.00000000  0.42857143  0.28571429       0.012
   0.28571429  0.00000000  0.42857143       0.023
   0.14285714 -0.28571429 -0.28571429       0.012
  -0.42857143  0.28571429  0.00000000       0.023
   0.00000000 -0.42857143  0.28571429       0.012
   0.28571429  0.00000000 -0.42857143       0.023
   0.28571429 -0.28571429 -0.28571429       0.012
  -0.28571429  0.28571429  0.00000000       0.023
   0.00000000 -0.28571429  0.28571429       0.006
   0.42857143 -0.28571429 -0.28571429       0.006
   0.42857143  0.42857143  0.00000000       0.012
   0.00000000  0.42857143  0.42857143       0.006
  -0.42857143  0.42857143  0.00000000       0.023
   0.00000000 -0.42857143  0.42857143       0.006
   0.14285714 -0.42857143 -0.42857143       0.006
   0.42857143  0.28571429  0.14285714       0.012
   0.14285714  0.42857143  0.28571429       0.023
   0.28571429  0.14285714  0.42857143       0.023
   0.14285714  0.28571429 -0.14285714       0.012
  -0.42857143  0.28571429  0.14285714       0.023
   0.14285714 -0.42857143  0.28571429       0.023
   0.28571429  0.14285714 -0.42857143       0.023
   0.14285714  0.42857143 -0.14285714       0.023
   0.28571429 -0.14285714 -0.28571429       0.023
  -0.42857143 -0.28571429  0.42857143       0.023
  -0.42857143  0.42857143  0.14285714       0.012
   0.14285714 -0.42857143  0.42857143       0.023
   0.42857143  0.14285714 -0.42857143       0.023
   0.28571429  0.42857143 -0.14285714       0.012
  -0.28571429  0.42857143  0.14285714       0.023
   0.14285714 -0.28571429  0.42857143       0.012
   0.42857143  0.14285714 -0.28571429       0.023
   0.28571429 -0.28571429 -0.42857143       0.012
 
 position of ions in fractional coordinates (direct lattice) 
   0.24266055  0.25733945  0.25733945
   0.00000000  0.00000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   1.40250000  1.36250000  1.36250000
   0.00000000  0.00000000  0.00000000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1243
 k-point     2 :   0.1429 0.0000 0.0000  plane waves:    1203
 k-point     3 :   0.0000 0.1429 0.0000  plane waves:    1203
 k-point     4 :   0.2857 0.0000 0.0000  plane waves:    1182
 k-point     5 :   0.0000 0.2857 0.0000  plane waves:    1182
 k-point     6 :   0.4286 0.0000 0.0000  plane waves:    1182
 k-point     7 :   0.0000 0.4286 0.0000  plane waves:    1182
 k-point     8 :   0.1429 0.1429 0.0000  plane waves:    1187
 k-point     9 :   0.0000 0.1429 0.1429  plane waves:    1187
 k-point    10 :   0.2857 0.1429 0.0000  plane waves:    1183
 k-point    11 :   0.0000 0.2857 0.1429  plane waves:    1183
 k-point    12 :   0.1429 0.0000 0.2857  plane waves:    1183
 k-point    13 :   0.1429-0.1429-0.1429  plane waves:    1183
 k-point    14 :   0.4286 0.1429 0.0000  plane waves:    1185
 k-point    15 :   0.0000 0.4286 0.1429  plane waves:    1185
 k-point    16 :   0.1429 0.0000 0.4286  plane waves:    1185
 k-point    17 :   0.2857-0.1429-0.1429  plane waves:    1185
 k-point    18 :  -0.4286 0.1429 0.0000  plane waves:    1185
 k-point    19 :   0.0000-0.4286 0.1429  plane waves:    1185
 k-point    20 :   0.1429 0.0000-0.4286  plane waves:    1185
 k-point    21 :   0.4286-0.1429-0.1429  plane waves:    1185
 k-point    22 :  -0.2857 0.1429 0.0000  plane waves:    1180
 k-point    23 :   0.0000-0.2857 0.1429  plane waves:    1180
 k-point    24 :   0.1429 0.0000-0.2857  plane waves:    1180
 k-point    25 :  -0.4286-0.1429-0.1429  plane waves:    1180
 k-point    26 :  -0.1429 0.1429 0.0000  plane waves:    1191
 k-point    27 :   0.0000-0.1429 0.1429  plane waves:    1191
 k-point    28 :  -0.2857-0.1429-0.1429  plane waves:    1191
 k-point    29 :   0.2857 0.2857 0.0000  plane waves:    1190
 k-point    30 :   0.0000 0.2857 0.2857  plane waves:    1190
 k-point    31 :   0.4286 0.2857 0.0000  plane waves:    1195
 k-point    32 :   0.0000 0.4286 0.2857  plane waves:    1195
 k-point    33 :   0.2857 0.0000 0.4286  plane waves:    1195
 k-point    34 :   0.1429-0.2857-0.2857  plane waves:    1195
 k-point    35 :  -0.4286 0.2857 0.0000  plane waves:    1178
 k-point    36 :   0.0000-0.4286 0.2857  plane waves:    1178
 k-point    37 :   0.2857 0.0000-0.4286  plane waves:    1178
 k-point    38 :   0.2857-0.2857-0.2857  plane waves:    1178
 k-point    39 :  -0.2857 0.2857 0.0000  plane waves:    1173
 k-point    40 :   0.0000-0.2857 0.2857  plane waves:    1173
 k-point    41 :   0.4286-0.2857-0.2857  plane waves:    1173
 k-point    42 :   0.4286 0.4286 0.0000  plane waves:    1190
 k-point    43 :   0.0000 0.4286 0.4286  plane waves:    1190
 k-point    44 :  -0.4286 0.4286 0.0000  plane waves:    1176
 k-point    45 :   0.0000-0.4286 0.4286  plane waves:    1176
 k-point    46 :   0.1429-0.4286-0.4286  plane waves:    1176
 k-point    47 :   0.4286 0.2857 0.1429  plane waves:    1192
 k-point    48 :   0.1429 0.4286 0.2857  plane waves:    1192
 k-point    49 :   0.2857 0.1429 0.4286  plane waves:    1192
 k-point    50 :   0.1429 0.2857-0.1429  plane waves:    1192
 k-point    51 :  -0.4286 0.2857 0.1429  plane waves:    1186
 k-point    52 :   0.1429-0.4286 0.2857  plane waves:    1186
 k-point    53 :   0.2857 0.1429-0.4286  plane waves:    1186
 k-point    54 :   0.1429 0.4286-0.1429  plane waves:    1186
 k-point    55 :   0.2857-0.1429-0.2857  plane waves:    1186
 k-point    56 :  -0.4286-0.2857 0.4286  plane waves:    1186
 k-point    57 :  -0.4286 0.4286 0.1429  plane waves:    1185
 k-point    58 :   0.1429-0.4286 0.4286  plane waves:    1185
 k-point    59 :   0.4286 0.1429-0.4286  plane waves:    1185
 k-point    60 :   0.2857 0.4286-0.1429  plane waves:    1185
 k-point    61 :  -0.2857 0.4286 0.1429  plane waves:    1183
 k-point    62 :   0.1429-0.2857 0.4286  plane waves:    1183
 k-point    63 :   0.4286 0.1429-0.2857  plane waves:    1183
 k-point    64 :   0.2857-0.2857-0.4286  plane waves:    1183

 maximum and minimum number of plane-waves per node :      1243     1173

 maximum number of plane-waves:      1243
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -7


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


 total amount of memory used by VASP MPI-rank0    64385. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      22969. kBytes
   fftplans                                :       1985. kBytes
   grid                                    :       4190. kBytes
   one-center                              :         31. kBytes
   wavefun                                 :       5210. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 60   NGY  = 60   NGZ  = 60)
  gives a total of   3375 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      18.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         5065 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.516
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0010: real time      0.0010


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.0377: real time      0.0378
    SETDIJ:  cpu time      0.1302: real time      0.1302
     EDDAV:  cpu time      1.2003: real time      1.2004
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3695: real time      1.3696

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.9025538E+02  (-0.9180665E+03)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.72675894
  -Hartree energ DENC   =      -696.57220271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24224542
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00119432
  eigenvalues    EBANDS =        39.17971057
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        90.25537845 eV

  energy without entropy =       90.25657278  energy(sigma->0) =       90.25597562


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




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


     EDDAV:  cpu time      1.2928: real time      1.2935
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2933: real time      1.2940

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.9145801E+02  (-0.8533830E+02)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.72675894
  -Hartree energ DENC   =      -696.57220271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24224542
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -52.27949811
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.20263590 eV

  energy without entropy =       -1.20263590  energy(sigma->0) =       -1.20263590


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




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


     EDDAV:  cpu time      1.3917: real time      1.3919
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3923: real time      1.3924

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.6010208E+01  (-0.5985596E+01)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.72675894
  -Hartree energ DENC   =      -696.57220271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24224542
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -58.28970562
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.21284341 eV

  energy without entropy =       -7.21284341  energy(sigma->0) =       -7.21284341


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




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


     EDDAV:  cpu time      1.3304: real time      1.3306
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3308: real time      1.3310

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.6250291E-01  (-0.6249146E-01)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.72675894
  -Hartree energ DENC   =      -696.57220271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24224542
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -58.35220853
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.27534632 eV

  energy without entropy =       -7.27534632  energy(sigma->0) =       -7.27534632


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




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


     EDDAV:  cpu time      1.4057: real time      1.4059
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1082: real time      0.1082
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.5165: real time      1.5166

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.7343265E-03  (-0.7343098E-03)
 number of electron      18.0000007 magnetization 
 augmentation part        7.1319679 magnetization 

 Broyden mixing:
  rms(total) = 0.65690E+00    rms(broyden)= 0.65690E+00
  rms(prec ) = 0.12372E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.72675894
  -Hartree energ DENC   =      -696.57220271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24224542
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -58.35294286
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.27608065 eV

  energy without entropy =       -7.27608065  energy(sigma->0) =       -7.27608065


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




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


    POTLOK:  cpu time      0.0342: real time      0.0343
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      1.6148: real time      1.6148
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1033: real time      0.1033
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8847: real time      1.8848

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.4090906E+00  (-0.7325118E-01)
 number of electron      18.0000007 magnetization 
 augmentation part        7.2451853 magnetization 

 Broyden mixing:
  rms(total) = 0.51633E+00    rms(broyden)= 0.51633E+00
  rms(prec ) = 0.61976E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9414
  1.9414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.72675894
  -Hartree energ DENC   =      -690.10221201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24172056
  PAW double counting   =      1798.61114555    -1970.55153402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -66.84773182
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.86699002 eV

  energy without entropy =       -6.86699002  energy(sigma->0) =       -6.86699002


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




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


    POTLOK:  cpu time      0.0321: real time      0.0322
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      1.3430: real time      1.3430
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6118: real time      1.6119

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) : 0.1920524E-01  (-0.2475022E-01)
 number of electron      18.0000007 magnetization 
 augmentation part        7.2296948 magnetization 

 Broyden mixing:
  rms(total) = 0.26287E+00    rms(broyden)= 0.26287E+00
  rms(prec ) = 0.29679E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7232
  0.9354  2.5111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.72675894
  -Hartree energ DENC   =      -691.25038045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.43252154
  PAW double counting   =      1961.06989070    -2135.13356514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.74787315
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84778477 eV

  energy without entropy =       -6.84778477  energy(sigma->0) =       -6.84778477


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




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


    POTLOK:  cpu time      0.0321: real time      0.0322
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      1.3881: real time      1.3881
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1073: real time      0.1073
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6610: real time      1.6611

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) : 0.7022798E-03  (-0.4922587E-03)
 number of electron      18.0000007 magnetization 
 augmentation part        7.2301712 magnetization 

 Broyden mixing:
  rms(total) = 0.68614E-01    rms(broyden)= 0.68614E-01
  rms(prec ) = 0.83594E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5375
  2.4181  0.9643  1.2300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.72675894
  -Hartree energ DENC   =      -690.47191394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.45094376
  PAW double counting   =      2098.57473402    -2273.28638989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.89607818
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84708249 eV

  energy without entropy =       -6.84708249  energy(sigma->0) =       -6.84708249


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




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


    POTLOK:  cpu time      0.0342: real time      0.0343
    SETDIJ:  cpu time      0.1318: real time      0.1318
     EDDAV:  cpu time      1.3976: real time      1.3977
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1022: real time      0.1022
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6681: real time      1.6682

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.2819500E-03  (-0.1156914E-03)
 number of electron      18.0000007 magnetization 
 augmentation part        7.2297890 magnetization 

 Broyden mixing:
  rms(total) = 0.10459E-01    rms(broyden)= 0.10459E-01
  rms(prec ) = 0.14898E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9193
  2.7256  2.7256  0.9719  1.2540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.72675894
  -Hartree energ DENC   =      -690.17813706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.45295732
  PAW double counting   =      2149.76238133    -2324.70214979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.96403799
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84736444 eV

  energy without entropy =       -6.84736444  energy(sigma->0) =       -6.84736444


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




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


    POTLOK:  cpu time      0.0319: real time      0.0320
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      1.4317: real time      1.4318
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6997: real time      1.6998

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) :-0.1751128E-03  (-0.2204993E-04)
 number of electron      18.0000007 magnetization 
 augmentation part        7.2304309 magnetization 

 Broyden mixing:
  rms(total) = 0.62087E-02    rms(broyden)= 0.62087E-02
  rms(prec ) = 0.74525E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7132
  2.6770  2.6058  1.2845  0.9450  1.0536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.72675894
  -Hartree energ DENC   =      -690.22657129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.45239870
  PAW double counting   =      2136.17217672    -2311.05944777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.96771766
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84753956 eV

  energy without entropy =       -6.84753956  energy(sigma->0) =       -6.84753956


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




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


    POTLOK:  cpu time      0.0317: real time      0.0318
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      1.2658: real time      1.2658
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5335: real time      1.5336

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) : 0.7157128E-05  (-0.3745048E-05)
 number of electron      18.0000007 magnetization 
 augmentation part        7.2298880 magnetization 

 Broyden mixing:
  rms(total) = 0.59277E-03    rms(broyden)= 0.59275E-03
  rms(prec ) = 0.11657E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6464
  2.5678  2.5678  1.7212  1.2040  0.8291  0.9882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.72675894
  -Hartree energ DENC   =      -690.25343251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.45579929
  PAW double counting   =      2140.79192840    -2315.72086071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.90258860
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84753240 eV

  energy without entropy =       -6.84753240  energy(sigma->0) =       -6.84753240


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




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


    POTLOK:  cpu time      0.0324: real time      0.0325
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      1.4655: real time      1.4655
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.6295: real time      1.6297

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.8074176E-06  (-0.4320530E-06)
 number of electron      18.0000007 magnetization 
 augmentation part        7.2298880 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.72675894
  -Hartree energ DENC   =      -690.26004838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.45632949
  PAW double counting   =      2140.76037338    -2315.68607547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.89973396
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84753321 eV

  energy without entropy =       -6.84753321  energy(sigma->0) =       -6.84753321


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




 average (electrostatic) potential at core
  the test charge radii are     0.9698  0.9521
  (the norm of the test charge is              1.0000)
       1 -88.7525       2 -36.4354
 
 
 
 E-fermi :   2.1226     XC(G=0):  -9.5108     alpha+bet : -7.8547

 val. band max:        1.9064299456   @ k =   0.0000   0.0000   0.0000
 cond. band min:       3.8779026233   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.9714726777
 Fermi energy:         2.1225934950

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0937      2.00000
      2      -4.3986      2.00000
      3      -4.3712      2.00000
      4      -4.3440      2.00000
      5      -3.9031      2.00000
      6      -3.9027      2.00000
      7       1.8353      2.00000
      8       1.8761      2.00000
      9       1.9064      2.00000
     10       3.8779      0.00000
     11       8.2696      0.00000
     12       8.2846      0.00000
     13       8.3107      0.00000
     14      13.5959      0.00000
     15      13.6052      0.00000
     16      13.6057      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9506      2.00000
      2      -4.3729      2.00000
      3      -4.3574      2.00000
      4      -4.3292      2.00000
      5      -3.9045      2.00000
      6      -3.9034      2.00000
      7       0.5642      2.00000
      8       1.6553      2.00000
      9       1.7186      2.00000
     10       4.8313      0.00000
     11       8.1729      0.00000
     12       8.5596      0.00000
     13       8.6243      0.00000
     14      12.9426      0.00000
     15      12.9484      0.00000
     16      14.4876      0.00000

 k-point     3 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9482      2.00000
      2      -4.3898      2.00000
      3      -4.3462      2.00000
      4      -4.3190      2.00000
      5      -3.9052      2.00000
      6      -3.9050      2.00000
      7       0.5114      2.00000
      8       1.6724      2.00000
      9       1.7292      2.00000
     10       4.8473      0.00000
     11       8.2006      0.00000
     12       8.5682      0.00000
     13       8.6330      0.00000
     14      12.9124      0.00000
     15      12.9202      0.00000
     16      14.4717      0.00000

 k-point     4 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5972      2.00000
      2      -4.3215      2.00000
      3      -4.3038      2.00000
      4      -4.2509      2.00000
      5      -3.8981      2.00000
      6      -3.8947      2.00000
      7      -1.3255      2.00000
      8       1.2947      2.00000
      9       1.3826      2.00000
     10       5.2564      0.00000
     11       8.8270      0.00000
     12       8.9809      0.00000
     13       9.1008      0.00000
     14      13.0051      0.00000
     15      13.0682      0.00000
     16      13.8124      0.00000

 k-point     5 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.5881      2.00000
      2      -4.3138      2.00000
      3      -4.2776      2.00000
      4      -4.2708      2.00000
      5      -3.9006      2.00000
      6      -3.8980      2.00000
      7      -1.3911      2.00000
      8       1.2918      2.00000
      9       1.3755      2.00000
     10       5.3106      0.00000
     11       8.8790      0.00000
     12       9.0195      0.00000
     13       9.1296      0.00000
     14      12.9484      0.00000
     15      13.0153      0.00000
     16      13.8297      0.00000

 k-point     6 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2728      2.00000
      2      -4.2891      2.00000
      3      -4.2757      2.00000
      4      -3.9061      2.00000
      5      -3.8802      2.00000
      6      -3.8733      2.00000
      7      -2.8335      2.00000
      8       1.0361      2.00000
      9       1.1424      2.00000
     10       5.1245      0.00000
     11       8.7200      0.00000
     12       8.9076      0.00000
     13      10.4262      0.00000
     14      13.7606      0.00000
     15      14.5713      0.00000
     16      14.6698      0.00000

 k-point     7 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -10.2563      2.00000
      2      -4.2580      2.00000
      3      -4.2435      2.00000
      4      -3.9405      2.00000
      5      -3.8816      2.00000
      6      -3.8772      2.00000
      7      -2.9183      2.00000
      8       1.0191      2.00000
      9       1.1227      2.00000
     10       5.1953      0.00000
     11       8.7781      0.00000
     12       8.9671      0.00000
     13      10.4669      0.00000
     14      13.7485      0.00000
     15      14.5462      0.00000
     16      14.6430      0.00000

 k-point     8 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9011      2.00000
      2      -4.4009      2.00000
      3      -4.3227      2.00000
      4      -4.3139      2.00000
      5      -3.9221      2.00000
      6      -3.8896      2.00000
      7       0.5908      2.00000
      8       1.3811      2.00000
      9       1.3834      2.00000
     10       5.2876      0.00000
     11       7.4178      0.00000
     12       9.0626      0.00000
     13       9.0712      0.00000
     14      11.6637      0.00000
     15      13.8654      0.00000
     16      15.2108      0.00000

 k-point     9 :       0.0000    0.1429    0.1429
  band No.  band energies     occupation 
      1     -10.9013      2.00000
      2      -4.3911      2.00000
      3      -4.3507      2.00000
      4      -4.2956      2.00000
      5      -3.9218      2.00000
      6      -3.8898      2.00000
      7       0.5975      2.00000
      8       1.3483      2.00000
      9       1.4094      2.00000
     10       5.2883      0.00000
     11       7.4162      0.00000
     12       9.0481      0.00000
     13       9.0886      0.00000
     14      11.6612      0.00000
     15      13.8661      0.00000
     16      15.2126      0.00000

 k-point    10 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.6166      2.00000
      2      -4.3726      2.00000
      3      -4.2728      2.00000
      4      -4.2573      2.00000
      5      -3.9234      2.00000
      6      -3.8760      2.00000
      7      -0.7822      2.00000
      8       0.9387      2.00000
      9       1.0022      2.00000
     10       5.9914      0.00000
     11       7.4096      0.00000
     12       9.3136      0.00000
     13       9.6346      0.00000
     14      11.6933      0.00000
     15      14.0350      0.00000
     16      15.5701      0.00000

 k-point    11 :       0.0000    0.2857    0.1429
  band No.  band energies     occupation 
      1     -10.6125      2.00000
      2      -4.3667      2.00000
      3      -4.2865      2.00000
      4      -4.2407      2.00000
      5      -3.9262      2.00000
      6      -3.8775      2.00000
      7      -0.8292      2.00000
      8       0.9587      2.00000
      9       0.9950      2.00000
     10       6.0307      0.00000
     11       7.3954      0.00000
     12       9.3818      0.00000
     13       9.6397      0.00000
     14      11.6475      0.00000
     15      14.0001      0.00000
     16      15.6038      0.00000

 k-point    12 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
      1     -10.6105      2.00000
      2      -4.3738      2.00000
      3      -4.2597      2.00000
      4      -4.2550      2.00000
      5      -3.9276      2.00000
      6      -3.8788      2.00000
      7      -0.8598      2.00000
      8       0.9436      2.00000
      9       1.0344      2.00000
     10       6.0124      0.00000
     11       7.4037      0.00000
     12       9.3598      0.00000
     13       9.7212      0.00000
     14      11.6397      0.00000
     15      13.9590      0.00000
     16      15.5715      0.00000

 k-point    13 :       0.1429   -0.1429   -0.1429
  band No.  band energies     occupation 
      1     -10.6152      2.00000
      2      -4.3678      2.00000
      3      -4.2947      2.00000
      4      -4.2342      2.00000
      5      -3.9247      2.00000
      6      -3.8778      2.00000
      7      -0.8084      2.00000
      8       0.9354      2.00000
      9       1.0252      2.00000
     10       5.9743      0.00000
     11       7.4164      0.00000
     12       9.3071      0.00000
     13       9.7040      0.00000
     14      11.6803      0.00000
     15      13.9937      0.00000
     16      15.5402      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2732      2.00000
      2      -4.2988      2.00000
      3      -4.2390      2.00000
      4      -4.0836      2.00000
      5      -3.8671      2.00000
      6      -3.8547      2.00000
      7      -2.2993      2.00000
      8       0.4607      2.00000
      9       0.7834      2.00000
     10       5.9564      0.00000
     11       8.1580      0.00000
     12       9.5529      0.00000
     13       9.6938      0.00000
     14      13.2705      0.00000
     15      15.1360      0.00000
     16      15.1638      0.00000

 k-point    15 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
      1     -10.2618      2.00000
      2      -4.2710      2.00000
      3      -4.2049      2.00000
      4      -4.1187      2.00000
      5      -3.8671      2.00000
      6      -3.8665      2.00000
      7      -2.3706      2.00000
      8       0.4528      2.00000
      9       0.7846      2.00000
     10       6.0183      0.00000
     11       8.2034      0.00000
     12       9.5682      0.00000
     13       9.7152      0.00000
     14      13.2311      0.00000
     15      15.1561      0.00000
     16      15.1582      0.00000

 k-point    16 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
      1     -10.2602      2.00000
      2      -4.2689      2.00000
      3      -4.2181      2.00000
      4      -4.0922      2.00000
      5      -3.8767      2.00000
      6      -3.8674      2.00000
      7      -2.3933      2.00000
      8       0.5220      2.00000
      9       0.7339      2.00000
     10       6.0047      0.00000
     11       8.1058      0.00000
     12       9.6832      0.00000
     13       9.7844      0.00000
     14      13.1958      0.00000
     15      15.0813      0.00000
     16      15.1677      0.00000

 k-point    17 :       0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1     -10.2722      2.00000
      2      -4.2910      2.00000
      3      -4.2541      2.00000
      4      -4.0602      2.00000
      5      -3.8688      2.00000
      6      -3.8638      2.00000
      7      -2.3205      2.00000
      8       0.5447      2.00000
      9       0.7163      2.00000
     10       5.9437      0.00000
     11       8.0666      0.00000
     12       9.6751      0.00000
     13       9.7481      0.00000
     14      13.2313      0.00000
     15      15.0819      0.00000
     16      15.1551      0.00000

 k-point    18 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.1557      2.00000
      2      -4.2760      2.00000
      3      -4.2375      2.00000
      4      -3.9304      2.00000
      5      -3.8801      2.00000
      6      -3.6924      2.00000
      7      -2.9660      2.00000
      8       0.1533      2.00000
      9       0.8898      2.00000
     10       5.9508      0.00000
     11       8.2531      0.00000
     12       9.3067      0.00000
     13      10.5680      0.00000
     14      14.1476      0.00000
     15      14.3425      0.00000
     16      15.4062      0.00000

 k-point    19 :       0.0000   -0.4286    0.1429
  band No.  band energies     occupation 
      1     -10.1404      2.00000
      2      -4.2459      2.00000
      3      -4.2047      2.00000
      4      -3.9294      2.00000
      5      -3.8815      2.00000
      6      -3.7130      2.00000
      7      -3.0715      2.00000
      8       0.1334      2.00000
      9       0.8991      2.00000
     10       6.0111      0.00000
     11       8.3342      0.00000
     12       9.2989      0.00000
     13      10.6231      0.00000
     14      14.0871      0.00000
     15      14.3373      0.00000
     16      15.3762      0.00000

 k-point    20 :       0.1429    0.0000   -0.4286
  band No.  band energies     occupation 
      1     -10.1418      2.00000
      2      -4.2450      2.00000
      3      -4.2162      2.00000
      4      -3.9232      2.00000
      5      -3.8849      2.00000
      6      -3.7103      2.00000
      7      -3.0671      2.00000
      8       0.2033      2.00000
      9       0.8365      2.00000
     10       6.0044      0.00000
     11       8.2209      0.00000
     12       9.4383      0.00000
     13      10.6209      0.00000
     14      14.0624      0.00000
     15      14.2721      0.00000
     16      15.4655      0.00000

 k-point    21 :       0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1     -10.1573      2.00000
      2      -4.2710      2.00000
      3      -4.2515      2.00000
      4      -3.9240      2.00000
      5      -3.8836      2.00000
      6      -3.6911      2.00000
      7      -2.9617      2.00000
      8       0.2313      2.00000
      9       0.8190      2.00000
     10       5.9445      0.00000
     11       8.1508      0.00000
     12       9.4337      0.00000
     13      10.5677      0.00000
     14      14.1277      0.00000
     15      14.2663      0.00000
     16      15.4944      0.00000

 k-point    22 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3802      2.00000
      2      -4.2895      2.00000
      3      -4.2625      2.00000
      4      -4.1552      2.00000
      5      -3.9114      2.00000
      6      -3.8630      2.00000
      7      -1.8498      2.00000
      8       0.2242      2.00000
      9       1.2457      2.00000
     10       6.0721      0.00000
     11       8.5718      0.00000
     12       9.1851      0.00000
     13       9.2817      0.00000
     14      12.4150      0.00000
     15      14.7426      0.00000
     16      15.3548      0.00000

 k-point    23 :       0.0000   -0.2857    0.1429
  band No.  band energies     occupation 
      1     -10.3690      2.00000
      2      -4.2566      2.00000
      3      -4.2355      2.00000
      4      -4.1889      2.00000
      5      -3.9143      2.00000
      6      -3.8718      2.00000
      7      -1.9309      2.00000
      8       0.2087      2.00000
      9       1.2705      2.00000
     10       6.1173      0.00000
     11       8.6560      0.00000
     12       9.1553      0.00000
     13       9.3327      0.00000
     14      12.4012      0.00000
     15      14.6986      0.00000
     16      15.3273      0.00000

 k-point    24 :       0.1429    0.0000   -0.2857
  band No.  band energies     occupation 
      1     -10.3732      2.00000
      2      -4.2682      2.00000
      3      -4.2425      2.00000
      4      -4.1866      2.00000
      5      -3.9151      2.00000
      6      -3.8631      2.00000
      7      -1.9012      2.00000
      8       0.2589      2.00000
      9       1.2133      2.00000
     10       6.1144      0.00000
     11       8.5489      0.00000
     12       9.2627      0.00000
     13       9.3067      0.00000
     14      12.3452      0.00000
     15      14.7462      0.00000
     16      15.3643      0.00000

 k-point    25 :      -0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1     -10.3842      2.00000
      2      -4.2853      2.00000
      3      -4.2794      2.00000
      4      -4.1580      2.00000
      5      -3.9131      2.00000
      6      -3.8541      2.00000
      7      -1.8218      2.00000
      8       0.2822      2.00000
      9       1.1825      2.00000
     10       6.0684      0.00000
     11       8.4800      0.00000
     12       9.2348      0.00000
     13       9.2990      0.00000
     14      12.3617      0.00000
     15      14.7805      0.00000
     16      15.3966      0.00000

 k-point    26 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7328      2.00000
      2      -4.3573      2.00000
      3      -4.3172      2.00000
      4      -4.2823      2.00000
      5      -3.9195      2.00000
      6      -3.8875      2.00000
      7      -0.4143      2.00000
      8       0.8338      2.00000
      9       1.6162      2.00000
     10       5.7215      0.00000
     11       8.0088      0.00000
     12       8.8332      0.00000
     13       9.1292      0.00000
     14      11.9599      0.00000
     15      13.3779      0.00000
     16      15.7600      0.00000

 k-point    27 :       0.0000   -0.1429    0.1429
  band No.  band energies     occupation 
      1     -10.7285      2.00000
      2      -4.3694      2.00000
      3      -4.2893      2.00000
      4      -4.2886      2.00000
      5      -3.9208      2.00000
      6      -3.8907      2.00000
      7      -0.4707      2.00000
      8       0.8214      2.00000
      9       1.6561      2.00000
     10       5.7303      0.00000
     11       8.0589      0.00000
     12       8.7910      0.00000
     13       9.1941      0.00000
     14      11.9572      0.00000
     15      13.3154      0.00000
     16      15.7183      0.00000

 k-point    28 :      -0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1     -10.7369      2.00000
      2      -4.3411      2.00000
      3      -4.3302      2.00000
      4      -4.2948      2.00000
      5      -3.9189      2.00000
      6      -3.8837      2.00000
      7      -0.3614      2.00000
      8       0.8567      2.00000
      9       1.5696      2.00000
     10       5.7110      0.00000
     11       7.9660      0.00000
     12       8.8904      0.00000
     13       9.0435      0.00000
     14      11.9644      0.00000
     15      13.4397      0.00000
     16      15.8008      0.00000

 k-point    29 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.4247      2.00000
      2      -4.4093      2.00000
      3      -4.1962      2.00000
      4      -4.1947      2.00000
      5      -3.9334      2.00000
      6      -3.8599      2.00000
      7      -1.0617      2.00000
      8       0.4693      2.00000
      9       0.4708      2.00000
     10       6.1676      0.00000
     11       6.3862      0.00000
     12      10.7294      0.00000
     13      10.8869      0.00000
     14      10.9205      0.00000
     15      14.5831      0.00000
     16      18.1034      0.00000

 k-point    30 :       0.0000    0.2857    0.2857
  band No.  band energies     occupation 
      1     -10.4253      2.00000
      2      -4.4056      2.00000
      3      -4.2253      2.00000
      4      -4.1681      2.00000
      5      -3.9340      2.00000
      6      -3.8601      2.00000
      7      -1.0557      2.00000
      8       0.4443      2.00000
      9       0.4902      2.00000
     10       6.1458      0.00000
     11       6.4104      0.00000
     12      10.7658      0.00000
     13      10.8582      0.00000
     14      10.9088      0.00000
     15      14.5826      0.00000
     16      18.1095      0.00000

 k-point    31 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.1495      2.00000
      2      -4.3501      2.00000
      3      -4.1473      2.00000
      4      -4.1223      2.00000
      5      -3.8511      2.00000
      6      -3.8385      2.00000
      7      -1.9378      2.00000
      8      -0.2081      2.00000
      9       0.2111      2.00000
     10       6.0395      0.00000
     11       6.8564      0.00000
     12      10.2684      0.00000
     13      11.2910      0.00000
     14      13.0412      0.00000
     15      15.4318      0.00000
     16      17.1100      0.00000

 k-point    32 :       0.0000    0.4286    0.2857
  band No.  band energies     occupation 
      1     -10.1457      2.00000
      2      -4.3379      2.00000
      3      -4.1482      2.00000
      4      -4.1138      2.00000
      5      -3.8514      2.00000
      6      -3.8493      2.00000
      7      -1.9788      2.00000
      8      -0.2068      2.00000
      9       0.2202      2.00000
     10       6.1170      0.00000
     11       6.7971      0.00000
     12      10.3128      0.00000
     13      11.2888      0.00000
     14      13.0353      0.00000
     15      15.4203      0.00000
     16      17.0851      0.00000

 k-point    33 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
      1     -10.1435      2.00000
      2      -4.3420      2.00000
      3      -4.1370      2.00000
      4      -4.1097      2.00000
      5      -3.8566      2.00000
      6      -3.8513      2.00000
      7      -2.0161      2.00000
      8      -0.1409      2.00000
      9       0.1905      2.00000
     10       6.0481      0.00000
     11       6.8406      0.00000
     12      10.3332      0.00000
     13      11.3791      0.00000
     14      12.9888      0.00000
     15      15.3620      0.00000
     16      17.0403      0.00000

 k-point    34 :       0.1429   -0.2857   -0.2857
  band No.  band energies     occupation 
      1     -10.1490      2.00000
      2      -4.3485      2.00000
      3      -4.1697      2.00000
      4      -4.0877      2.00000
      5      -3.8520      2.00000
      6      -3.8462      2.00000
      7      -1.9680      2.00000
      8      -0.1418      2.00000
      9       0.1739      2.00000
     10       5.9718      0.00000
     11       6.9059      0.00000
     12      10.2878      0.00000
     13      11.3743      0.00000
     14      12.9895      0.00000
     15      15.3718      0.00000
     16      17.0694      0.00000

 k-point    35 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.9995      2.00000
      2      -4.2783      2.00000
      3      -4.1449      2.00000
      4      -4.0015      2.00000
      5      -3.8718      2.00000
      6      -3.6162      2.00000
      7      -2.6286      2.00000
      8      -0.9089      2.00000
      9       0.3274      2.00000
     10       6.1926      0.00000
     11       8.0700      0.00000
     12      10.4201      0.00000
     13      10.8640      0.00000
     14      12.9026      0.00000
     15      14.4829      0.00000
     16      17.1562      0.00000

 k-point    36 :       0.0000   -0.4286    0.2857
  band No.  band energies     occupation 
      1      -9.9914      2.00000
      2      -4.2564      2.00000
      3      -4.1131      2.00000
      4      -4.0138      2.00000
      5      -3.8731      2.00000
      6      -3.6244      2.00000
      7      -2.7110      2.00000
      8      -0.9148      2.00000
      9       0.3434      2.00000
     10       6.2764      0.00000
     11       8.0508      0.00000
     12      10.4660      0.00000
     13      10.8331      0.00000
     14      12.8800      0.00000
     15      14.4986      0.00000
     16      17.1151      0.00000

 k-point    37 :       0.2857    0.0000   -0.4286
  band No.  band energies     occupation 
      1      -9.9931      2.00000
      2      -4.2671      2.00000
      3      -4.1343      2.00000
      4      -3.9857      2.00000
      5      -3.8744      2.00000
      6      -3.6236      2.00000
      7      -2.7213      2.00000
      8      -0.8455      2.00000
      9       0.3060      2.00000
     10       6.2041      0.00000
     11       8.0473      0.00000
     12      10.5017      0.00000
     13      10.9457      0.00000
     14      12.8321      0.00000
     15      14.4298      0.00000
     16      17.1097      0.00000

 k-point    38 :       0.2857   -0.2857   -0.2857
  band No.  band energies     occupation 
      1     -10.0024      2.00000
      2      -4.2849      2.00000
      3      -4.1661      2.00000
      4      -3.9763      2.00000
      5      -3.8727      2.00000
      6      -3.6155      2.00000
      7      -2.6361      2.00000
      8      -0.8372      2.00000
      9       0.2847      2.00000
     10       6.1235      0.00000
     11       8.0715      0.00000
     12      10.4527      0.00000
     13      10.9696      0.00000
     14      12.8522      0.00000
     15      14.4107      0.00000
     16      17.1569      0.00000

 k-point    39 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.1074      2.00000
      2      -4.2546      2.00000
      3      -4.1889      2.00000
      4      -3.9746      2.00000
      5      -3.9066      2.00000
      6      -3.7910      2.00000
      7      -2.3327      2.00000
      8      -0.8918      2.00000
      9       0.7541      2.00000
     10       6.5917      0.00000
     11       8.4768      0.00000
     12       9.7377      0.00000
     13      10.1792      0.00000
     14      12.7300      0.00000
     15      13.6624      0.00000
     16      17.5733      0.00000

 k-point    40 :       0.0000   -0.2857    0.2857
  band No.  band energies     occupation 
      1     -10.0993      2.00000
      2      -4.2357      2.00000
      3      -4.1636      2.00000
      4      -3.9685      2.00000
      5      -3.9080      2.00000
      6      -3.8183      2.00000
      7      -2.3996      2.00000
      8      -0.9182      2.00000
      9       0.7899      2.00000
     10       6.6537      0.00000
     11       8.5062      0.00000
     12       9.8034      0.00000
     13      10.0879      0.00000
     14      12.7759      0.00000
     15      13.5904      0.00000
     16      17.4950      0.00000

 k-point    41 :       0.4286   -0.2857   -0.2857
  band No.  band energies     occupation 
      1     -10.1158      2.00000
      2      -4.2681      2.00000
      3      -4.2149      2.00000
      4      -3.9769      2.00000
      5      -3.9058      2.00000
      6      -3.7713      2.00000
      7      -2.2659      2.00000
      8      -0.8611      2.00000
      9       0.7139      2.00000
     10       6.5310      0.00000
     11       8.4514      0.00000
     12       9.6785      0.00000
     13      10.2623      0.00000
     14      12.6894      0.00000
     15      13.7193      0.00000
     16      17.6526      0.00000

 k-point    42 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -9.9858      2.00000
      2      -4.3821      2.00000
      3      -4.0725      2.00000
      4      -4.0682      2.00000
      5      -3.8362      2.00000
      6      -3.7770      2.00000
      7      -2.3440      2.00000
      8      -0.1650      2.00000
      9      -0.1622      2.00000
     10       5.4324      0.00000
     11       6.0308      0.00000
     12      12.2786      0.00000
     13      13.0624      0.00000
     14      13.0675      0.00000
     15      15.4014      0.00000
     16      17.0448      0.00000

 k-point    43 :       0.0000    0.4286    0.4286
  band No.  band energies     occupation 
      1      -9.9871      2.00000
      2      -4.3800      2.00000
      3      -4.1001      2.00000
      4      -4.0402      2.00000
      5      -3.8363      2.00000
      6      -3.7779      2.00000
      7      -2.3391      2.00000
      8      -0.1840      2.00000
      9      -0.1481      2.00000
     10       5.4229      0.00000
     11       6.0439      0.00000
     12      12.2787      0.00000
     13      13.0169      0.00000
     14      13.1055      0.00000
     15      15.3995      0.00000
     16      17.0384      0.00000

 k-point    44 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -9.9175      2.00000
      2      -4.3320      2.00000
      3      -4.0692      2.00000
      4      -4.0421      2.00000
      5      -3.8471      2.00000
      6      -3.6345      2.00000
      7      -2.5938      2.00000
      8      -0.7005      2.00000
      9      -0.1153      2.00000
     10       5.6884      0.00000
     11       6.6186      0.00000
     12      11.9235      0.00000
     13      12.6558      0.00000
     14      13.2255      0.00000
     15      15.1910      0.00000
     16      16.6023      0.00000

 k-point    45 :       0.0000   -0.4286    0.4286
  band No.  band energies     occupation 
      1      -9.9170      2.00000
      2      -4.3236      2.00000
      3      -4.0721      2.00000
      4      -4.0394      2.00000
      5      -3.8477      2.00000
      6      -3.6356      2.00000
      7      -2.5979      2.00000
      8      -0.7329      2.00000
      9      -0.0974      2.00000
     10       5.7584      0.00000
     11       6.5706      0.00000
     12      11.9051      0.00000
     13      12.5855      0.00000
     14      13.3078      0.00000
     15      15.2392      0.00000
     16      16.5424      0.00000

 k-point    46 :       0.1429   -0.4286   -0.4286
  band No.  band energies     occupation 
      1      -9.9204      2.00000
      2      -4.3364      2.00000
      3      -4.0983      2.00000
      4      -4.0137      2.00000
      5      -3.8467      2.00000
      6      -3.6333      2.00000
      7      -2.5813      2.00000
      8      -0.6722      2.00000
      9      -0.1384      2.00000
     10       5.6187      0.00000
     11       6.6744      0.00000
     12      11.9357      0.00000
     13      12.7220      0.00000
     14      13.1425      0.00000
     15      15.1374      0.00000
     16      16.6639      0.00000

 k-point    47 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -10.3325      2.00000
      2      -4.3243      2.00000
      3      -4.2383      2.00000
      4      -4.1614      2.00000
      5      -3.9049      2.00000
      6      -3.8503      2.00000
      7      -1.5358      2.00000
      8      -0.0630      2.00000
      9       0.7220      2.00000
     10       6.7797      0.00000
     11       7.2807      0.00000
     12       8.8718      0.00000
     13      10.7025      0.00000
     14      12.0228      0.00000
     15      15.3586      0.00000
     16      16.7638      0.00000

 k-point    48 :       0.1429    0.4286    0.2857
  band No.  band energies     occupation 
      1     -10.3268      2.00000
      2      -4.3115      2.00000
      3      -4.2363      2.00000
      4      -4.1541      2.00000
      5      -3.9087      2.00000
      6      -3.8578      2.00000
      7      -1.5966      2.00000
      8      -0.0868      2.00000
      9       0.7733      2.00000
     10       6.7786      0.00000
     11       7.2830      0.00000
     12       8.9624      0.00000
     13      10.6795      0.00000
     14      12.0384      0.00000
     15      15.2861      0.00000
     16      16.6943      0.00000

 k-point    49 :       0.2857    0.1429    0.4286
  band No.  band energies     occupation 
      1     -10.3263      2.00000
      2      -4.3172      2.00000
      3      -4.2219      2.00000
      4      -4.1640      2.00000
      5      -3.9079      2.00000
      6      -3.8579      2.00000
      7      -1.5994      2.00000
      8      -0.0861      2.00000
      9       0.7755      2.00000
     10       6.7779      0.00000
     11       7.2809      0.00000
     12       8.9655      0.00000
     13      10.6746      0.00000
     14      12.0449      0.00000
     15      15.2861      0.00000
     16      16.6937      0.00000

 k-point    50 :       0.1429    0.2857   -0.1429
  band No.  band energies     occupation 
      1     -10.3202      2.00000
      2      -4.3061      2.00000
      3      -4.2093      2.00000
      4      -4.1650      2.00000
      5      -3.9133      2.00000
      6      -3.8645      2.00000
      7      -1.6622      2.00000
      8      -0.1024      2.00000
      9       0.8212      2.00000
     10       6.7799      0.00000
     11       7.2817      0.00000
     12       9.0521      0.00000
     13      10.6561      0.00000
     14      12.0613      0.00000
     15      15.2135      0.00000
     16      16.6177      0.00000

 k-point    51 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -10.0798      2.00000
      2      -4.2576      2.00000
      3      -4.2132      2.00000
      4      -3.9982      2.00000
      5      -3.8821      2.00000
      6      -3.7140      2.00000
      7      -2.4914      2.00000
      8      -0.5409      2.00000
      9       0.3418      2.00000
     10       6.8815      0.00000
     11       7.7899      0.00000
     12       9.2270      0.00000
     13      11.0922      0.00000
     14      12.7490      0.00000
     15      15.0622      0.00000
     16      16.5437      0.00000

 k-point    52 :       0.1429   -0.4286    0.2857
  band No.  band energies     occupation 
      1     -10.0694      2.00000
      2      -4.2392      2.00000
      3      -4.1772      2.00000
      4      -4.0042      2.00000
      5      -3.8847      2.00000
      6      -3.7322      2.00000
      7      -2.5765      2.00000
      8      -0.5793      2.00000
      9       0.3942      2.00000
     10       6.9206      0.00000
     11       7.8567      0.00000
     12       9.2400      0.00000
     13      11.0655      0.00000
     14      12.7354      0.00000
     15      15.0212      0.00000
     16      16.5534      0.00000

 k-point    53 :       0.2857    0.1429   -0.4286
  band No.  band energies     occupation 
      1     -10.0696      2.00000
      2      -4.2382      2.00000
      3      -4.1917      2.00000
      4      -3.9863      2.00000
      5      -3.8864      2.00000
      6      -3.7343      2.00000
      7      -2.5931      2.00000
      8      -0.5128      2.00000
      9       0.3480      2.00000
     10       6.9246      0.00000
     11       7.7659      0.00000
     12       9.3003      0.00000
     13      11.1538      0.00000
     14      12.7132      0.00000
     15      14.9936      0.00000
     16      16.4698      0.00000

 k-point    54 :       0.1429    0.4286   -0.1429
  band No.  band energies     occupation 
      1     -10.0662      2.00000
      2      -4.2376      2.00000
      3      -4.1686      2.00000
      4      -3.9871      2.00000
      5      -3.8903      2.00000
      6      -3.7418      2.00000
      7      -2.6105      2.00000
      8      -0.5913      2.00000
      9       0.4205      2.00000
     10       6.9065      0.00000
     11       7.8483      0.00000
     12       9.3055      0.00000
     13      11.0852      0.00000
     14      12.7028      0.00000
     15      15.0077      0.00000
     16      16.4922      0.00000

 k-point    55 :       0.2857   -0.1429   -0.2857
  band No.  band energies     occupation 
      1     -10.0771      2.00000
      2      -4.2536      2.00000
      3      -4.2096      2.00000
      4      -3.9817      2.00000
      5      -3.8866      2.00000
      6      -3.7212      2.00000
      7      -2.5237      2.00000
      8      -0.5567      2.00000
      9       0.3703      2.00000
     10       6.8675      0.00000
     11       7.7850      0.00000
     12       9.2911      0.00000
     13      11.1080      0.00000
     14      12.7140      0.00000
     15      15.0574      0.00000
     16      16.4802      0.00000

 k-point    56 :      -0.4286   -0.2857    0.4286
  band No.  band energies     occupation 
      1     -10.0760      2.00000
      2      -4.2599      2.00000
      3      -4.1881      2.00000
      4      -4.0027      2.00000
      5      -3.8845      2.00000
      6      -3.7191      2.00000
      7      -2.5096      2.00000
      8      -0.6210      2.00000
      9       0.4173      2.00000
     10       6.8595      0.00000
     11       7.8709      0.00000
     12       9.2409      0.00000
     13      11.0188      0.00000
     14      12.7436      0.00000
     15      15.0802      0.00000
     16      16.5598      0.00000

 k-point    57 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1      -9.9714      2.00000
      2      -4.2965      2.00000
      3      -4.1319      2.00000
      4      -4.0371      2.00000
      5      -3.8618      2.00000
      6      -3.6721      2.00000
      7      -2.3928      2.00000
      8      -0.5804      2.00000
      9      -0.3286      2.00000
     10       6.5273      0.00000
     11       6.9239      0.00000
     12      10.1701      0.00000
     13      12.1837      0.00000
     14      13.2200      0.00000
     15      15.7645      0.00000
     16      16.6046      0.00000

 k-point    58 :       0.1429   -0.4286    0.4286
  band No.  band energies     occupation 
      1      -9.9690      2.00000
      2      -4.2910      2.00000
      3      -4.1269      2.00000
      4      -4.0260      2.00000
      5      -3.8643      2.00000
      6      -3.6783      2.00000
      7      -2.4308      2.00000
      8      -0.6059      2.00000
      9      -0.2855      2.00000
     10       6.5148      0.00000
     11       6.9353      0.00000
     12      10.2343      0.00000
     13      12.1566      0.00000
     14      13.2142      0.00000
     15      15.7474      0.00000
     16      16.5571      0.00000

 k-point    59 :       0.4286    0.1429   -0.4286
  band No.  band energies     occupation 
      1      -9.9681      2.00000
      2      -4.2937      2.00000
      3      -4.1150      2.00000
      4      -4.0366      2.00000
      5      -3.8642      2.00000
      6      -3.6782      2.00000
      7      -2.4355      2.00000
      8      -0.6012      2.00000
      9      -0.2852      2.00000
     10       6.5206      0.00000
     11       6.9237      0.00000
     12      10.2397      0.00000
     13      12.1637      0.00000
     14      13.2102      0.00000
     15      15.7484      0.00000
     16      16.5541      0.00000

 k-point    60 :       0.2857    0.4286   -0.1429
  band No.  band energies     occupation 
      1      -9.9651      2.00000
      2      -4.2896      2.00000
      3      -4.1042      2.00000
      4      -4.0303      2.00000
      5      -3.8664      2.00000
      6      -3.6850      2.00000
      7      -2.4748      2.00000
      8      -0.6208      2.00000
      9      -0.2468      2.00000
     10       6.5179      0.00000
     11       6.9246      0.00000
     12      10.3022      0.00000
     13      12.1383      0.00000
     14      13.2068      0.00000
     15      15.7275      0.00000
     16      16.5154      0.00000

 k-point    61 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1      -9.9362      2.00000
      2      -4.2468      2.00000
      3      -4.1273      2.00000
      4      -3.9606      2.00000
      5      -3.9123      2.00000
      6      -3.5589      2.00000
      7      -2.5957      2.00000
      8      -1.0530      2.00000
      9      -0.1921      2.00000
     10       6.9631      0.00000
     11       8.0141      0.00000
     12       9.8046      0.00000
     13      10.7961      0.00000
     14      13.2240      0.00000
     15      14.9724      0.00000
     16      17.0429      0.00000

 k-point    62 :       0.1429   -0.2857    0.4286
  band No.  band energies     occupation 
      1      -9.9326      2.00000
      2      -4.2386      2.00000
      3      -4.1048      2.00000
      4      -3.9719      2.00000
      5      -3.9133      2.00000
      6      -3.5600      2.00000
      7      -2.6313      2.00000
      8      -1.0880      2.00000
      9      -0.1552      2.00000
     10       7.0205      0.00000
     11       7.9994      0.00000
     12       9.8272      0.00000
     13      10.7381      0.00000
     14      13.2327      0.00000
     15      14.9913      0.00000
     16      17.0106      0.00000

 k-point    63 :       0.4286    0.1429   -0.2857
  band No.  band energies     occupation 
      1      -9.9357      2.00000
      2      -4.2484      2.00000
      3      -4.1228      2.00000
      4      -3.9629      2.00000
      5      -3.9129      2.00000
      6      -3.5594      2.00000
      7      -2.5988      2.00000
      8      -1.0500      2.00000
      9      -0.1919      2.00000
     10       6.9596      0.00000
     11       8.0104      0.00000
     12       9.8139      0.00000
     13      10.7993      0.00000
     14      13.2191      0.00000
     15      14.9729      0.00000
     16      17.0368      0.00000

 k-point    64 :       0.2857   -0.2857   -0.4286
  band No.  band energies     occupation 
      1      -9.9403      2.00000
      2      -4.2533      2.00000
      3      -4.1492      2.00000
      4      -3.9489      2.00000
      5      -3.9128      2.00000
      6      -3.5581      2.00000
      7      -2.5587      2.00000
      8      -1.0145      2.00000
      9      -0.2345      2.00000
     10       6.9074      0.00000
     11       8.0304      0.00000
     12       9.7856      0.00000
     13      10.8473      0.00000
     14      13.2145      0.00000
     15      14.9490      0.00000
     16      17.0800      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 40.260  46.237  -0.000  -0.000   0.002  -0.000  -0.000   0.003
 46.237  53.104  -0.000  -0.000   0.003  -0.000  -0.000   0.004
 -0.000  -0.000   8.380  -0.001   0.000  11.358  -0.001   0.000
 -0.000  -0.000  -0.001   8.380   0.000  -0.001  11.358   0.000
  0.002   0.003   0.000   0.000   8.380   0.000   0.000  11.357
 -0.000  -0.000  11.358  -0.001   0.000  15.412  -0.001   0.000
 -0.000  -0.000  -0.001  11.358   0.000  -0.001  15.412   0.000
  0.003   0.004   0.000   0.000  11.357   0.000   0.000  15.412
 total augmentation occupancy for first ion, spin component:           1
 11.067  -6.784  -0.000  -0.000   0.130   0.000   0.000  -0.049
 -6.784   4.808   0.000   0.000  -0.109  -0.000  -0.000   0.037
 -0.000   0.000   3.743  -0.066   0.000  -1.074   0.038  -0.000
 -0.000   0.000  -0.066   3.743  -0.000   0.038  -1.074   0.000
  0.130  -0.109   0.000  -0.000   3.740  -0.000   0.000  -1.073
  0.000  -0.000  -1.074   0.038  -0.000   0.358  -0.017   0.000
  0.000  -0.000   0.038  -1.074   0.000  -0.017   0.358  -0.000
 -0.049   0.037  -0.000   0.000  -1.073   0.000  -0.000   0.357


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


    CHARGE:  cpu time      0.1071: real time      0.1071
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0407: real time      0.0407
    STRESS:  cpu time      0.5379: real time      0.5379
    FORCOR:  cpu time      0.0364: real time      0.0365
    FORHAR:  cpu time      0.0077: real time      0.0077
    MIXING:  cpu time      0.0019: real time      0.0019
    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    69.85475    69.85475    69.85475
  Ewald    -414.59743  -414.06490  -414.06490    -0.00000   -14.04021     0.00000
  Hartree   229.94088   230.16222   230.16222     0.00000    -6.47491     0.00000
  E(xc)     -93.49952   -93.49859   -93.49859    -0.00000    -0.02439    -0.00000
  Local      -5.81748    -6.55052    -6.55052     0.00008    19.95790     0.00008
  n-local    39.58717    39.78157    39.41256     0.65525    -0.17041     0.43530
  augment    23.19108    23.18855    23.18855    -0.00006     0.04043    -0.00006
  Kinetic   151.32229   151.67488   150.93476     1.48567     0.51687     1.09951
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01826    -0.00660    -0.00660     0.00000    -0.19469     0.00000
  in kB      -0.72295    -0.26144    -0.26144     0.00000    -7.70753     0.00000
  external pressure =       -0.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.47
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.725000000  2.725000000    -0.183486239  0.183486239  0.183486239
     2.725000000  0.000000000  2.725000000     0.183486239 -0.183486239  0.183486239
     2.725000000  2.725000000  0.000000000     0.183486239  0.183486239 -0.183486239

  length of vectors
     3.853731957  3.853731957  3.853731957     0.317807488  0.317807488  0.317807488


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.406E+01 0.515E-06 0.572E-06   -.429E+01 0.613E-14 -.134E-13   0.162E-01 0.686E-16 0.603E-16   0.319E-04 0.881E-09 0.881E-09
   -.418E+01 0.773E-06 0.786E-06   0.429E+01 -.366E-14 0.124E-13   0.106E+00 0.129E-16 0.166E-16   -.443E-03 0.184E-07 0.184E-07
 -----------------------------------------------------------------------------------------------
   -.122E+00 0.129E-05 0.136E-05   -.178E-14 0.248E-14 -.105E-14   0.123E+00 0.815E-16 0.769E-16   -.411E-03 0.193E-07 0.193E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.40250      1.36250      1.36250        -0.212842     -0.000000     -0.000000
      0.00000      0.00000      0.00000         0.212842      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006      0.000001      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.84753321 eV

  energy  without entropy=       -6.84753321  energy(sigma->0) =       -6.84753321
 


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


    POTLOK:  cpu time      0.1642: real time      0.1642


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


 
 Found     4 degrees of freedom:
  ----------------------------------------------
 
     directions for atom     1:  y 
     directions for atom     2:  y 
 Linear response reoptimize wavefunctions
 Linear response G [H, r] |phi>, progress :
  Direction:   1


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


    HAMIL1:  cpu time      0.1555: real time      0.1557
    LRDIAG:  cpu time      0.0391: real time      0.0391
    LRDIIS:  cpu time      1.1833: real time      1.1833
    --------------------------------------------
      LOOP:  cpu time      1.3779: real time      1.3782

  free energy    TOTEN  =       -47.18759211 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1562: real time      0.1568
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      1.3224: real time      1.3225
    --------------------------------------------
      LOOP:  cpu time      1.5173: real time      1.5179

  free energy    TOTEN  =       -48.25700192 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1534: real time      0.1538
    LRDIAG:  cpu time      0.0378: real time      0.0378
    LRDIIS:  cpu time      1.3647: real time      1.3648
    --------------------------------------------
      LOOP:  cpu time      1.5560: real time      1.5565

  free energy    TOTEN  =       -48.43776855 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0424: real time      0.0456
    LRDIIS:  cpu time      1.3540: real time      1.3541
    --------------------------------------------
      LOOP:  cpu time      1.3964: real time      1.3997

  free energy    TOTEN  =       -48.44243300 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0383: real time      0.0388
    LRDIIS:  cpu time      1.4062: real time      1.4063
    --------------------------------------------
      LOOP:  cpu time      1.4445: real time      1.4451

  free energy    TOTEN  =       -48.44373458 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0383: real time      0.0387
    LRDIIS:  cpu time      1.3966: real time      1.3967
    --------------------------------------------
      LOOP:  cpu time      1.4349: real time      1.4354

  free energy    TOTEN  =       -48.44374261 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0391: real time      0.0401
    LRDIIS:  cpu time      1.4183: real time      1.4184
    --------------------------------------------
      LOOP:  cpu time      1.4574: real time      1.4585

  free energy    TOTEN  =       -48.44375639 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0384: real time      0.0388
    LRDIIS:  cpu time      1.2724: real time      1.2725
    --------------------------------------------
      LOOP:  cpu time      1.3108: real time      1.3113

  free energy    TOTEN  =       -48.44375659 eV
  ---------------------------------------------------


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




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


 Linear response G [H, r] |phi>, progress :
  Direction:   2


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


    HAMIL1:  cpu time      0.1551: real time      0.1552
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      1.2097: real time      1.2097
    --------------------------------------------
      LOOP:  cpu time      1.4035: real time      1.4037

  free energy    TOTEN  =       -48.18929551 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1566: real time      0.1571
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      1.2949: real time      1.2949
    --------------------------------------------
      LOOP:  cpu time      1.4902: real time      1.4907

  free energy    TOTEN  =       -49.10940912 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1566: real time      0.1571
    LRDIAG:  cpu time      0.0389: real time      0.0389
    LRDIIS:  cpu time      1.3636: real time      1.3637
    --------------------------------------------
      LOOP:  cpu time      1.5591: real time      1.5596

  free energy    TOTEN  =       -49.28419391 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0383: real time      0.0387
    LRDIIS:  cpu time      1.3886: real time      1.3887
    --------------------------------------------
      LOOP:  cpu time      1.4269: real time      1.4274

  free energy    TOTEN  =       -49.28984994 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0385: real time      0.0389
    LRDIIS:  cpu time      1.4202: real time      1.4202
    --------------------------------------------
      LOOP:  cpu time      1.4587: real time      1.4591

  free energy    TOTEN  =       -49.29038126 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0392: real time      0.0396
    LRDIIS:  cpu time      1.4137: real time      1.4137
    --------------------------------------------
      LOOP:  cpu time      1.4529: real time      1.4533

  free energy    TOTEN  =       -49.29044226 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0383: real time      0.0388
    LRDIIS:  cpu time      1.4582: real time      1.4582
    --------------------------------------------
      LOOP:  cpu time      1.4964: real time      1.4970

  free energy    TOTEN  =       -49.29043292 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0388: real time      0.0393
    LRDIIS:  cpu time      1.3107: real time      1.3108
    --------------------------------------------
      LOOP:  cpu time      1.3496: real time      1.3500

  free energy    TOTEN  =       -49.29043610 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0391: real time      0.0395
    LRDIIS:  cpu time      1.1938: real time      1.1938
    --------------------------------------------
      LOOP:  cpu time      1.2329: real time      1.2333

  free energy    TOTEN  =       -49.29043479 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0381: real time      0.0384
    LRDIIS:  cpu time      1.1075: real time      1.1076
    --------------------------------------------
      LOOP:  cpu time      1.1456: real time      1.1460

  free energy    TOTEN  =       -49.29043503 eV
  ---------------------------------------------------


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




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


 Linear response G [H, r] |phi>, progress :
  Direction:   3


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


    HAMIL1:  cpu time      0.1560: real time      0.1561
    LRDIAG:  cpu time      0.0390: real time      0.0390
    LRDIIS:  cpu time      1.1871: real time      1.1871
    --------------------------------------------
      LOOP:  cpu time      1.3821: real time      1.3824

  free energy    TOTEN  =       -46.81878038 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1535: real time      0.1540
    LRDIAG:  cpu time      0.0382: real time      0.0382
    LRDIIS:  cpu time      1.3176: real time      1.3177
    --------------------------------------------
      LOOP:  cpu time      1.5093: real time      1.5098

  free energy    TOTEN  =       -47.38707873 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1551: real time      0.1558
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      1.3604: real time      1.3605
    --------------------------------------------
      LOOP:  cpu time      1.5541: real time      1.5548

  free energy    TOTEN  =       -47.58376752 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0390: real time      0.0397
    LRDIIS:  cpu time      1.3746: real time      1.3747
    --------------------------------------------
      LOOP:  cpu time      1.4136: real time      1.4144

  free energy    TOTEN  =       -47.58951558 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0385: real time      0.0391
    LRDIIS:  cpu time      1.4339: real time      1.4339
    --------------------------------------------
      LOOP:  cpu time      1.4723: real time      1.4730

  free energy    TOTEN  =       -47.59028446 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(   6)  ---------------------------------------


    LRDIAG:  cpu time      0.0388: real time      0.0395
    LRDIIS:  cpu time      1.4093: real time      1.4093
    --------------------------------------------
      LOOP:  cpu time      1.4481: real time      1.4488

  free energy    TOTEN  =       -47.59036365 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(   7)  ---------------------------------------


    LRDIAG:  cpu time      0.0390: real time      0.0397
    LRDIIS:  cpu time      1.4403: real time      1.4403
    --------------------------------------------
      LOOP:  cpu time      1.4792: real time      1.4800

  free energy    TOTEN  =       -47.59034876 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(   8)  ---------------------------------------


    LRDIAG:  cpu time      0.0387: real time      0.0395
    LRDIIS:  cpu time      1.2991: real time      1.2992
    --------------------------------------------
      LOOP:  cpu time      1.3378: real time      1.3387

  free energy    TOTEN  =       -47.59035339 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(   9)  ---------------------------------------


    LRDIAG:  cpu time      0.0446: real time      0.0453
    LRDIIS:  cpu time      1.1742: real time      1.1743
    --------------------------------------------
      LOOP:  cpu time      1.2189: real time      1.2196

  free energy    TOTEN  =       -47.59035068 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(  10)  ---------------------------------------


    LRDIAG:  cpu time      0.0379: real time      0.0385
    LRDIIS:  cpu time      1.0858: real time      1.0858
    --------------------------------------------
      LOOP:  cpu time      1.1237: real time      1.1244

  free energy    TOTEN  =       -47.59035117 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(  11)  ---------------------------------------


    LRDIAG:  cpu time      0.0381: real time      0.0387
    LRDIIS:  cpu time      1.0018: real time      1.0018
    --------------------------------------------
      LOOP:  cpu time      1.0399: real time      1.0406

  free energy    TOTEN  =       -47.59035085 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(  12)  ---------------------------------------


    LRDIAG:  cpu time      0.0531: real time      0.0538
    LRDIIS:  cpu time      0.9047: real time      0.9047
    --------------------------------------------
      LOOP:  cpu time      0.9578: real time      0.9585

  free energy    TOTEN  =       -47.59035095 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(  13)  ---------------------------------------


    LRDIAG:  cpu time      0.0388: real time      0.0394
    LRDIIS:  cpu time      0.8685: real time      0.8685
    --------------------------------------------
      LOOP:  cpu time      0.9073: real time      0.9079

  free energy    TOTEN  =       -47.59035098 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(  14)  ---------------------------------------


    LRDIAG:  cpu time      0.0388: real time      0.0393
    LRDIIS:  cpu time      0.8225: real time      0.8225
    --------------------------------------------
      LOOP:  cpu time      0.8612: real time      0.8618

  free energy    TOTEN  =       -47.59035096 eV
  ---------------------------------------------------


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




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


 Linear response to external field (no local field effect), progress :
  Direction:   1
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


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



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


   POT+DIJ:  cpu time      0.3303: real time      0.3303
    HAMIL1:  cpu time      0.3045: real time      0.3045
    LRDIAG:  cpu time      0.0432: real time      0.0432
    LRDIIS:  cpu time      1.0537: real time      1.0537
    LRDIAG:  cpu time      0.0386: real time      0.0386
    --------------------------------------------
      LOOP:  cpu time      1.7704: real time      1.7707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.58254961
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58254961 eV

  energy without entropy =       -0.58254961


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


   POT+DIJ:  cpu time      0.3262: real time      0.3262
    HAMIL1:  cpu time      0.3111: real time      0.3111
    LRDIAG:  cpu time      0.0424: real time      0.0424
    LRDIIS:  cpu time      1.3418: real time      1.3419
    LRDIAG:  cpu time      0.0387: real time      0.0387
    --------------------------------------------
      LOOP:  cpu time      2.0604: real time      2.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.61610478
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61610478 eV

  energy without entropy =       -0.61610478


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


   POT+DIJ:  cpu time      0.3254: real time      0.3254
    HAMIL1:  cpu time      0.3085: real time      0.3085
    LRDIAG:  cpu time      0.0418: real time      0.0418
    LRDIIS:  cpu time      1.3368: real time      1.3368
    LRDIAG:  cpu time      0.0385: real time      0.0385
    --------------------------------------------
      LOOP:  cpu time      2.0513: real time      2.0515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.61643801
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61643801 eV

  energy without entropy =       -0.61643801


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


   POT+DIJ:  cpu time      0.3245: real time      0.3245
    HAMIL1:  cpu time      0.3065: real time      0.3065
    LRDIAG:  cpu time      0.0426: real time      0.0426
    LRDIIS:  cpu time      1.3438: real time      1.3438
    LRDIAG:  cpu time      0.0535: real time      0.0535
    --------------------------------------------
      LOOP:  cpu time      2.0711: real time      2.0713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.61644749
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61644749 eV

  energy without entropy =       -0.61644749


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


   POT+DIJ:  cpu time      0.3321: real time      0.3321
    HAMIL1:  cpu time      0.3195: real time      0.3195
    LRDIAG:  cpu time      0.0425: real time      0.0425
    LRDIIS:  cpu time      1.3740: real time      1.3740
    LRDIAG:  cpu time      0.0387: real time      0.0387
    --------------------------------------------
      LOOP:  cpu time      2.1071: real time      2.1072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.61644741
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61644741 eV

  energy without entropy =       -0.61644741


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


 change of polarisation eV/A/(eV/A) component  1 :     1.233     0.296     0.141
 dielectric tensor                  component  1 :     6.513     1.323     0.631


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


 Linear response to external field (no local field effect), progress :
  Direction:   2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


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



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


   POT+DIJ:  cpu time      0.3252: real time      0.3252
    HAMIL1:  cpu time      0.3102: real time      0.3102
    LRDIAG:  cpu time      0.0428: real time      0.0428
    LRDIIS:  cpu time      1.0842: real time      1.0843
    LRDIAG:  cpu time      0.0526: real time      0.0526
    --------------------------------------------
      LOOP:  cpu time      1.8152: real time      1.8155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.60977970
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60977970 eV

  energy without entropy =       -0.60977970


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


   POT+DIJ:  cpu time      0.3321: real time      0.3321
    HAMIL1:  cpu time      0.3218: real time      0.3218
    LRDIAG:  cpu time      0.0423: real time      0.0423
    LRDIIS:  cpu time      1.3264: real time      1.3265
    LRDIAG:  cpu time      0.0386: real time      0.0386
    --------------------------------------------
      LOOP:  cpu time      2.0614: real time      2.0616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.64898987
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64898987 eV

  energy without entropy =       -0.64898987


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


   POT+DIJ:  cpu time      0.3248: real time      0.3248
    HAMIL1:  cpu time      0.3123: real time      0.3123
    LRDIAG:  cpu time      0.0424: real time      0.0424
    LRDIIS:  cpu time      1.3460: real time      1.3461
    LRDIAG:  cpu time      0.0386: real time      0.0386
    --------------------------------------------
      LOOP:  cpu time      2.0643: real time      2.0645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.64927196
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64927196 eV

  energy without entropy =       -0.64927196


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


   POT+DIJ:  cpu time      0.3220: real time      0.3220
    HAMIL1:  cpu time      0.3132: real time      0.3132
    LRDIAG:  cpu time      0.0428: real time      0.0428
    LRDIIS:  cpu time      1.3400: real time      1.3401
    LRDIAG:  cpu time      0.0380: real time      0.0380
    --------------------------------------------
      LOOP:  cpu time      2.0562: real time      2.0564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.64927791
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64927791 eV

  energy without entropy =       -0.64927791


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


   POT+DIJ:  cpu time      0.3224: real time      0.3225
    HAMIL1:  cpu time      0.3135: real time      0.3135
    LRDIAG:  cpu time      0.0431: real time      0.0431
    LRDIIS:  cpu time      1.3718: real time      1.3718
    LRDIAG:  cpu time      0.0379: real time      0.0379
    --------------------------------------------
      LOOP:  cpu time      2.0890: real time      2.0892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.64927791
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64927791 eV

  energy without entropy =       -0.64927791


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


 change of polarisation eV/A/(eV/A) component  2 :     0.296     1.299    -0.004
 dielectric tensor                  component  2 :     1.324     6.806    -0.016


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


 Linear response to external field (no local field effect), progress :
  Direction:   3
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


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



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


   POT+DIJ:  cpu time      0.3257: real time      0.3257
    HAMIL1:  cpu time      0.3124: real time      0.3124
    LRDIAG:  cpu time      0.0428: real time      0.0428
    LRDIIS:  cpu time      1.0522: real time      1.0522
    LRDIAG:  cpu time      0.0385: real time      0.0385
    --------------------------------------------
      LOOP:  cpu time      1.7718: real time      1.7720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.54611454
  ---------------------------------------------------
  free energy    TOTEN  =        -0.54611454 eV

  energy without entropy =       -0.54611454


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


   POT+DIJ:  cpu time      0.3233: real time      0.3233
    HAMIL1:  cpu time      0.3026: real time      0.3026
    LRDIAG:  cpu time      0.0413: real time      0.0413
    LRDIIS:  cpu time      1.2990: real time      1.2990
    LRDIAG:  cpu time      0.0376: real time      0.0377
    --------------------------------------------
      LOOP:  cpu time      2.0041: real time      2.0042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.58241005
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58241005 eV

  energy without entropy =       -0.58241005


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


   POT+DIJ:  cpu time      0.3219: real time      0.3219
    HAMIL1:  cpu time      0.3099: real time      0.3099
    LRDIAG:  cpu time      0.0421: real time      0.0421
    LRDIIS:  cpu time      1.3417: real time      1.3417
    LRDIAG:  cpu time      0.0384: real time      0.0384
    --------------------------------------------
      LOOP:  cpu time      2.0540: real time      2.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.58267740
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58267740 eV

  energy without entropy =       -0.58267740


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


   POT+DIJ:  cpu time      0.3243: real time      0.3243
    HAMIL1:  cpu time      0.3134: real time      0.3134
    LRDIAG:  cpu time      0.0430: real time      0.0430
    LRDIIS:  cpu time      1.3430: real time      1.3431
    LRDIAG:  cpu time      0.0380: real time      0.0380
    --------------------------------------------
      LOOP:  cpu time      2.0619: real time      2.0621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.58268320
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58268320 eV

  energy without entropy =       -0.58268320


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


   POT+DIJ:  cpu time      0.3245: real time      0.3245
    HAMIL1:  cpu time      0.3118: real time      0.3118
    LRDIAG:  cpu time      0.0428: real time      0.0428
    LRDIIS:  cpu time      1.3751: real time      1.3751
    LRDIAG:  cpu time      0.0379: real time      0.0379
    --------------------------------------------
      LOOP:  cpu time      2.0922: real time      2.0924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.58268320
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58268320 eV

  energy without entropy =       -0.58268320


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


 change of polarisation eV/A/(eV/A) component  3 :     0.141    -0.003     1.165
 dielectric tensor                  component  3 :     0.631    -0.015     6.211


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


  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


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



 HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
 ------------------------------------------------------
           6.512673     0.000000     0.000000
           0.000000     6.508498    -0.015418
           0.000000    -0.015418     6.508498
 ------------------------------------------------------



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


 Linear response to external field, progress :
  Direction:   1
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


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



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


   POT+DIJ:  cpu time      0.3404: real time      0.3404
    HAMIL1:  cpu time      0.3323: real time      0.3323
    LRDIAG:  cpu time      0.0467: real time      0.0467
    LRDIIS:  cpu time      1.0457: real time      1.0457
    LRDIAG:  cpu time      0.0385: real time      0.0385
    --------------------------------------------
      LOOP:  cpu time      1.8037: real time      1.8040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.58254961
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58254961 eV

  energy without entropy =       -0.58254961


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


   POT+DIJ:  cpu time      0.3240: real time      0.3240
    HAMIL1:  cpu time      0.3047: real time      0.3047
    LRDIAG:  cpu time      0.0420: real time      0.0420
    LRDIIS:  cpu time      1.3468: real time      1.3468
    LRDIAG:  cpu time      0.0380: real time      0.0380
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2598: real time      2.2600

 Broyden mixing:
  rms(total) = 0.14920E+00    rms(broyden)= 0.14920E+00
  rms(prec ) = 0.37938E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.61610445
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61610445 eV

  energy without entropy =       -0.61610445


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


   POT+DIJ:  cpu time      0.3225: real time      0.3225
    HAMIL1:  cpu time      0.3058: real time      0.3058
    LRDIAG:  cpu time      0.0418: real time      0.0418
    LRDIIS:  cpu time      1.3254: real time      1.3255
    LRDIAG:  cpu time      0.0378: real time      0.0378
    MIXING:  cpu time      0.0018: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2369: real time      2.2371

 Broyden mixing:
  rms(total) = 0.81308E-01    rms(broyden)= 0.81308E-01
  rms(prec ) = 0.18670E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0145
  2.0145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01552259
  -V(xc)+E(xc)   XCENC  =         0.00008754
  PAW double counting   =         0.10835924       -0.10866918
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57111398
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58685897 eV

  energy without entropy =       -0.58685897


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


   POT+DIJ:  cpu time      0.3234: real time      0.3234
    HAMIL1:  cpu time      0.3101: real time      0.3101
    LRDIAG:  cpu time      0.0427: real time      0.0427
    LRDIIS:  cpu time      1.3255: real time      1.3256
    LRDIAG:  cpu time      0.0377: real time      0.0377
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2428: real time      2.2429

 Broyden mixing:
  rms(total) = 0.22588E-01    rms(broyden)= 0.22588E-01
  rms(prec ) = 0.52157E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9972
  1.9972  1.9972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05406740
  -V(xc)+E(xc)   XCENC  =         0.00035576
  PAW double counting   =         0.42508686       -0.42604412
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.54899448
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60366337 eV

  energy without entropy =       -0.60366337


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


   POT+DIJ:  cpu time      0.3233: real time      0.3234
    HAMIL1:  cpu time      0.3101: real time      0.3101
    LRDIAG:  cpu time      0.0432: real time      0.0432
    LRDIIS:  cpu time      1.2998: real time      1.2999
    LRDIAG:  cpu time      0.0378: real time      0.0378
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2171: real time      2.2174

 Broyden mixing:
  rms(total) = 0.56441E-02    rms(broyden)= 0.56441E-02
  rms(prec ) = 0.92255E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9746
  2.3544  1.7847  1.7847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06689584
  -V(xc)+E(xc)   XCENC  =         0.00052403
  PAW double counting   =         0.52276707       -0.52397358
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55223240
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61981072 eV

  energy without entropy =       -0.61981072


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


   POT+DIJ:  cpu time      0.3231: real time      0.3232
    HAMIL1:  cpu time      0.3110: real time      0.3111
    LRDIAG:  cpu time      0.0423: real time      0.0423
    LRDIIS:  cpu time      1.3411: real time      1.3412
    LRDIAG:  cpu time      0.0377: real time      0.0377
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2588: real time      2.2589

 Broyden mixing:
  rms(total) = 0.23203E-02    rms(broyden)= 0.23203E-02
  rms(prec ) = 0.53835E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9199
  1.0562  2.8596  1.4984  2.2653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06852318
  -V(xc)+E(xc)   XCENC  =         0.00053226
  PAW double counting   =         0.48789069       -0.48907759
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55140096
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62057877 eV

  energy without entropy =       -0.62057877


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


   POT+DIJ:  cpu time      0.3230: real time      0.3230
    HAMIL1:  cpu time      0.3104: real time      0.3105
    LRDIAG:  cpu time      0.0425: real time      0.0425
    LRDIIS:  cpu time      1.2960: real time      1.2961
    LRDIAG:  cpu time      0.0376: real time      0.0376
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2128: real time      2.2130

 Broyden mixing:
  rms(total) = 0.28650E-03    rms(broyden)= 0.28650E-03
  rms(prec ) = 0.56034E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8364
  2.9867  2.4562  1.4020  1.4020  0.9348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06881221
  -V(xc)+E(xc)   XCENC  =         0.00054432
  PAW double counting   =         0.47104480       -0.47222063
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55240313
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62184685 eV

  energy without entropy =       -0.62184685


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


   POT+DIJ:  cpu time      0.3284: real time      0.3284
    HAMIL1:  cpu time      0.3281: real time      0.3282
    LRDIAG:  cpu time      0.0463: real time      0.0463
    LRDIIS:  cpu time      1.3464: real time      1.3464
    LRDIAG:  cpu time      0.0375: real time      0.0375
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2905: real time      2.2907

 Broyden mixing:
  rms(total) = 0.15964E-03    rms(broyden)= 0.15964E-03
  rms(prec ) = 0.33619E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8224
  3.0733  2.4755  1.8913  1.5846  0.9550  0.9550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06878696
  -V(xc)+E(xc)   XCENC  =         0.00054458
  PAW double counting   =         0.46821785       -0.46939304
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55247366
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62189124 eV

  energy without entropy =       -0.62189124


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


   POT+DIJ:  cpu time      0.3237: real time      0.3237
    HAMIL1:  cpu time      0.3151: real time      0.3151
    LRDIAG:  cpu time      0.0424: real time      0.0424
    LRDIIS:  cpu time      1.3070: real time      1.3070
    LRDIAG:  cpu time      0.0379: real time      0.0379
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2298: real time      2.2300

 Broyden mixing:
  rms(total) = 0.53511E-04    rms(broyden)= 0.53511E-04
  rms(prec ) = 0.72834E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7919
  3.0730  2.4253  2.2186  1.5922  0.9500  1.1420  1.1420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06879706
  -V(xc)+E(xc)   XCENC  =         0.00054449
  PAW double counting   =         0.46894150       -0.47011873
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55245471
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62188452 eV

  energy without entropy =       -0.62188452


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


   POT+DIJ:  cpu time      0.3216: real time      0.3216
    HAMIL1:  cpu time      0.3031: real time      0.3031
    LRDIAG:  cpu time      0.0417: real time      0.0417
    LRDIIS:  cpu time      1.0802: real time      1.0803
    LRDIAG:  cpu time      0.0372: real time      0.0372
    MIXING:  cpu time      0.0020: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9876: real time      1.9878

 Broyden mixing:
  rms(total) = 0.17935E-04    rms(broyden)= 0.17935E-04
  rms(prec ) = 0.36099E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8243
  3.0874  2.6779  2.3987  1.8561  1.5231  0.9518  1.0496  1.0496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06880148
  -V(xc)+E(xc)   XCENC  =         0.00054453
  PAW double counting   =         0.46930620       -0.47048357
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55245488
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62188919 eV

  energy without entropy =       -0.62188919


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


   POT+DIJ:  cpu time      0.3219: real time      0.3219
    HAMIL1:  cpu time      0.3050: real time      0.3050
    LRDIAG:  cpu time      0.0422: real time      0.0422
    LRDIIS:  cpu time      1.0265: real time      1.0265
    LRDIAG:  cpu time      0.0386: real time      0.0386
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9381: real time      1.9382

 Broyden mixing:
  rms(total) = 0.31644E-05    rms(broyden)= 0.31644E-05
  rms(prec ) = 0.56768E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7873
  3.1420  2.5956  2.3197  2.1177  1.4782  1.4782  1.0069  1.0069  0.9406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06879991
  -V(xc)+E(xc)   XCENC  =         0.00054449
  PAW double counting   =         0.46941256       -0.47058986
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55245313
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62188584 eV

  energy without entropy =       -0.62188584


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


   POT+DIJ:  cpu time      0.3240: real time      0.3240
    HAMIL1:  cpu time      0.3099: real time      0.3099
    LRDIAG:  cpu time      0.0420: real time      0.0420
    LRDIIS:  cpu time      0.7629: real time      0.7629
    LRDIAG:  cpu time      0.0468: real time      0.0468
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.6913: real time      1.6914

 Broyden mixing:
  rms(total) = 0.86205E-06    rms(broyden)= 0.86204E-06
  rms(prec ) = 0.19027E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7990
  3.0998  2.8270  2.5154  2.1313  1.6885  1.4804  1.2846  1.0049  1.0049  0.9528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06880014
  -V(xc)+E(xc)   XCENC  =         0.00054449
  PAW double counting   =         0.46943831       -0.47061556
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55245306
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62188595 eV

  energy without entropy =       -0.62188595


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


 change of polarisation eV/A/(eV/A) component  1 :     1.149     0.293     0.138
 dielectric tensor                  component  1 :     6.136     1.312     0.618


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


    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0380: real time      0.0380
    STRESS:  cpu time      0.4991: real time      0.4991
    FORCOR:  cpu time      0.0335: real time      0.0335
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0326: real time      0.0326
    STRESS:  cpu time      0.5023: real time      0.5023
    FORCOR:  cpu time      0.0333: real time      0.0333
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.3538: real time      0.3538

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (e Angst)
 -----------------------------------------------------------------------------
    -0.12522  0.00000  0.00000           ( -0.00190  0.00000  0.00000)
     0.00000 -0.02154 -1.76887           (  0.00000 -0.00130 -0.00394)
    -0.00000 -1.76887 -0.02154           (  0.00000 -0.00394 -0.00130)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (C/m^2)
 -----------------------------------------------------------------------------
    -0.04957  0.00000  0.00000
     0.00000 -0.00853 -0.70029
    -0.00000 -0.70029 -0.00853


      POSITION         DIRECTION 1           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.40250      1.36250      1.36250    -2.08296  0.00000 -0.00000 (  0.81531  6.00000)
      0.00000      0.00000      0.00000     2.04618  0.00000  0.00000 ( -8.04528 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.03678  0.00000 -0.00000




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


 Linear response to external field, progress :
  Direction:   2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


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



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


   POT+DIJ:  cpu time      0.3320: real time      0.3320
    HAMIL1:  cpu time      0.8353: real time      0.8354
    LRDIAG:  cpu time      0.1050: real time      0.1050
    LRDIIS:  cpu time      2.7928: real time      2.7929
    LRDIAG:  cpu time      0.1009: real time      0.1009
    --------------------------------------------
      LOOP:  cpu time      4.1662: real time      4.1665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57794725
  ---------------------------------------------------
  free energy    TOTEN  =        -0.57794725 eV

  energy without entropy =       -0.57794725


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


   POT+DIJ:  cpu time      0.3225: real time      0.3225
    HAMIL1:  cpu time      0.8359: real time      0.8360
    LRDIAG:  cpu time      0.1066: real time      0.1066
    LRDIIS:  cpu time      3.5562: real time      3.5563
    LRDIAG:  cpu time      0.1018: real time      0.1018
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.4525: real time      5.4529

 Broyden mixing:
  rms(total) = 0.14913E+00    rms(broyden)= 0.14913E+00
  rms(prec ) = 0.37930E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.61570029
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61570029 eV

  energy without entropy =       -0.61570029


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


   POT+DIJ:  cpu time      0.3263: real time      0.3263
    HAMIL1:  cpu time      0.8386: real time      0.8386
    LRDIAG:  cpu time      0.1062: real time      0.1062
    LRDIIS:  cpu time      3.5637: real time      3.5638
    LRDIAG:  cpu time      0.1023: real time      0.1023
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.4663: real time      5.4665

 Broyden mixing:
  rms(total) = 0.81126E-01    rms(broyden)= 0.81125E-01
  rms(prec ) = 0.18656E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0120
  2.0120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01551644
  -V(xc)+E(xc)   XCENC  =         0.00008746
  PAW double counting   =         0.10818680       -0.10849877
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57063477
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58637573 eV

  energy without entropy =       -0.58637573


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


   POT+DIJ:  cpu time      0.3226: real time      0.3226
    HAMIL1:  cpu time      0.8111: real time      0.8111
    LRDIAG:  cpu time      0.1058: real time      0.1058
    LRDIIS:  cpu time      3.5202: real time      3.5203
    LRDIAG:  cpu time      0.1416: real time      0.1416
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.4347: real time      5.4350

 Broyden mixing:
  rms(total) = 0.22503E-01    rms(broyden)= 0.22503E-01
  rms(prec ) = 0.52103E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0011
  2.0011  2.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05402770
  -V(xc)+E(xc)   XCENC  =         0.00035527
  PAW double counting   =         0.42284343       -0.42380714
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.54848589
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60312203 eV

  energy without entropy =       -0.60312203


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


   POT+DIJ:  cpu time      0.3280: real time      0.3280
    HAMIL1:  cpu time      0.8651: real time      0.8651
    LRDIAG:  cpu time      0.1067: real time      0.1067
    LRDIIS:  cpu time      3.4827: real time      3.4827
    LRDIAG:  cpu time      0.1018: real time      0.1018
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.4149: real time      5.4150

 Broyden mixing:
  rms(total) = 0.56714E-02    rms(broyden)= 0.56714E-02
  rms(prec ) = 0.92342E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9934
  2.3474  1.8164  1.8164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06688763
  -V(xc)+E(xc)   XCENC  =         0.00052385
  PAW double counting   =         0.51866108       -0.51987790
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55172430
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61930490 eV

  energy without entropy =       -0.61930490


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


   POT+DIJ:  cpu time      0.3259: real time      0.3259
    HAMIL1:  cpu time      0.8396: real time      0.8396
    LRDIAG:  cpu time      0.1068: real time      0.1068
    LRDIIS:  cpu time      3.6524: real time      3.6525
    LRDIAG:  cpu time      0.1172: real time      0.1172
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      5.5732: real time      5.5735

 Broyden mixing:
  rms(total) = 0.23110E-02    rms(broyden)= 0.23110E-02
  rms(prec ) = 0.54788E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9428
  2.9267  1.1206  1.4525  2.2715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06845996
  -V(xc)+E(xc)   XCENC  =         0.00053131
  PAW double counting   =         0.48345273       -0.48464809
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55087364
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61999765 eV

  energy without entropy =       -0.61999765


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


   POT+DIJ:  cpu time      0.3288: real time      0.3288
    HAMIL1:  cpu time      0.8487: real time      0.8487
    LRDIAG:  cpu time      0.1068: real time      0.1068
    LRDIIS:  cpu time      3.4313: real time      3.4314
    LRDIAG:  cpu time      0.1002: real time      0.1002
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.3464: real time      5.3467

 Broyden mixing:
  rms(total) = 0.28188E-03    rms(broyden)= 0.28188E-03
  rms(prec ) = 0.56001E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8343
  3.0351  2.4326  1.4097  1.4097  0.8843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876275
  -V(xc)+E(xc)   XCENC  =         0.00054368
  PAW double counting   =         0.46706903       -0.46825396
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55189002
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62129404 eV

  energy without entropy =       -0.62129404


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


   POT+DIJ:  cpu time      0.3215: real time      0.3215
    HAMIL1:  cpu time      0.8038: real time      0.8038
    LRDIAG:  cpu time      0.1043: real time      0.1043
    LRDIIS:  cpu time      3.5209: real time      3.5209
    LRDIAG:  cpu time      0.0999: real time      0.0999
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      5.3793: real time      5.3795

 Broyden mixing:
  rms(total) = 0.16529E-03    rms(broyden)= 0.16529E-03
  rms(prec ) = 0.35396E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8677
  3.1141  2.5102  2.0986  1.5524  0.9656  0.9656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06873527
  -V(xc)+E(xc)   XCENC  =         0.00054390
  PAW double counting   =         0.46434278       -0.46552708
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55195827
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62133395 eV

  energy without entropy =       -0.62133395


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


   POT+DIJ:  cpu time      0.3208: real time      0.3208
    HAMIL1:  cpu time      0.8080: real time      0.8081
    LRDIAG:  cpu time      0.1267: real time      0.1267
    LRDIIS:  cpu time      3.4435: real time      3.4435
    LRDIAG:  cpu time      0.0999: real time      0.0999
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      5.3289: real time      5.3292

 Broyden mixing:
  rms(total) = 0.53828E-04    rms(broyden)= 0.53828E-04
  rms(prec ) = 0.66772E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7671
  3.0819  2.4581  2.2016  1.5694  0.9369  1.0611  1.0611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06874382
  -V(xc)+E(xc)   XCENC  =         0.00054377
  PAW double counting   =         0.46506257       -0.46624896
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55193772
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62132417 eV

  energy without entropy =       -0.62132417


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


   POT+DIJ:  cpu time      0.3216: real time      0.3216
    HAMIL1:  cpu time      0.7953: real time      0.7953
    LRDIAG:  cpu time      0.1036: real time      0.1036
    LRDIIS:  cpu time      2.8446: real time      2.8447
    LRDIAG:  cpu time      0.0992: real time      0.0992
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.6930: real time      4.6932

 Broyden mixing:
  rms(total) = 0.16017E-04    rms(broyden)= 0.16017E-04
  rms(prec ) = 0.36873E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8649
  3.1060  2.7437  2.4790  2.0891  1.5193  1.0112  1.0112  0.9600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06874962
  -V(xc)+E(xc)   XCENC  =         0.00054382
  PAW double counting   =         0.46550188       -0.46668831
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55193669
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62132891 eV

  energy without entropy =       -0.62132891


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


   POT+DIJ:  cpu time      0.3208: real time      0.3208
    HAMIL1:  cpu time      0.7941: real time      0.7941
    LRDIAG:  cpu time      0.1036: real time      0.1036
    LRDIIS:  cpu time      2.6244: real time      2.6244
    LRDIAG:  cpu time      0.0995: real time      0.0995
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.4712: real time      4.4714

 Broyden mixing:
  rms(total) = 0.21606E-05    rms(broyden)= 0.21606E-05
  rms(prec ) = 0.30991E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7570
  3.1099  2.7612  2.4702  2.0806  1.5257  0.9983  0.9983  0.9342  0.9342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06874748
  -V(xc)+E(xc)   XCENC  =         0.00054377
  PAW double counting   =         0.46561235       -0.46679866
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55193500
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62132502 eV

  energy without entropy =       -0.62132502


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


   POT+DIJ:  cpu time      0.3192: real time      0.3192
    HAMIL1:  cpu time      0.7977: real time      0.7977
    LRDIAG:  cpu time      0.1036: real time      0.1036
    LRDIIS:  cpu time      1.9011: real time      1.9012
    LRDIAG:  cpu time      0.0993: real time      0.0993
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.7494: real time      3.7496

 Broyden mixing:
  rms(total) = 0.75876E-06    rms(broyden)= 0.75876E-06
  rms(prec ) = 0.18883E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8677
  3.1545  2.8637  2.5910  2.4129  2.1149  1.5196  1.0223  1.0223  0.9883  0.9883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06874761
  -V(xc)+E(xc)   XCENC  =         0.00054377
  PAW double counting   =         0.46559593       -0.46678223
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55193479
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62132493 eV

  energy without entropy =       -0.62132493


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


 change of polarisation eV/A/(eV/A) component  2 :     0.000     1.148    -0.002
 dielectric tensor                  component  2 :     0.000     6.131    -0.011


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


    FORLOC:  cpu time      0.0026: real time      0.0026
    FORNL :  cpu time      0.0747: real time      0.0747
    STRESS:  cpu time      1.2870: real time      1.2870
    FORCOR:  cpu time      0.0329: real time      0.0329
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0227: real time      0.0227
    FORNL :  cpu time      0.0942: real time      0.0942
    STRESS:  cpu time      1.2880: real time      1.2881
    FORCOR:  cpu time      0.0348: real time      0.0348
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.9454: real time      0.9454

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (e Angst)
 -----------------------------------------------------------------------------
    -0.00092 -0.05619 -1.74799           ( -0.00000 -0.00033  0.00890)
    -0.05619 -0.00005 -0.00011           ( -0.00033 -0.00000  0.00000)
    -1.74799 -0.00011  0.00045           (  0.00890  0.00000 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00036 -0.02224 -0.69202
    -0.02225 -0.00002 -0.00004
    -0.69202 -0.00004  0.00018


      POSITION         DIRECTION 2           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.40250      1.36250      1.36250    -0.00022 -2.08011 -0.00020 (  0.81531  6.00000)
      0.00000      0.00000      0.00000     0.00010  2.04348  0.00093 ( -8.04528 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.00012 -0.03663  0.00073




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


 Linear response to external field, progress :
  Direction:   3
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


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



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


   POT+DIJ:  cpu time      0.3198: real time      0.3198
    HAMIL1:  cpu time      0.7806: real time      0.7807
    LRDIAG:  cpu time      0.1037: real time      0.1037
    LRDIIS:  cpu time      2.6777: real time      2.6778
    LRDIAG:  cpu time      0.0996: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time      3.9816: real time      3.9819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57794771
  ---------------------------------------------------
  free energy    TOTEN  =        -0.57794771 eV

  energy without entropy =       -0.57794771


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


   POT+DIJ:  cpu time      0.3187: real time      0.3187
    HAMIL1:  cpu time      0.7904: real time      0.7905
    LRDIAG:  cpu time      0.1043: real time      0.1043
    LRDIIS:  cpu time      3.4181: real time      3.4182
    LRDIAG:  cpu time      0.0996: real time      0.0996
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.2605: real time      5.2607

 Broyden mixing:
  rms(total) = 0.14913E+00    rms(broyden)= 0.14913E+00
  rms(prec ) = 0.37930E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.61570091
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61570091 eV

  energy without entropy =       -0.61570091


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


   POT+DIJ:  cpu time      0.3214: real time      0.3215
    HAMIL1:  cpu time      0.8168: real time      0.8168
    LRDIAG:  cpu time      0.1139: real time      0.1139
    LRDIIS:  cpu time      3.4134: real time      3.4135
    LRDIAG:  cpu time      0.0996: real time      0.0996
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.2944: real time      5.2947

 Broyden mixing:
  rms(total) = 0.81127E-01    rms(broyden)= 0.81127E-01
  rms(prec ) = 0.18657E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0120
  2.0120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01551648
  -V(xc)+E(xc)   XCENC  =         0.00008746
  PAW double counting   =         0.10822296       -0.10853492
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57063631
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58637729 eV

  energy without entropy =       -0.58637729


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


   POT+DIJ:  cpu time      0.3214: real time      0.3214
    HAMIL1:  cpu time      0.7975: real time      0.7975
    LRDIAG:  cpu time      0.1038: real time      0.1038
    LRDIIS:  cpu time      3.4093: real time      3.4096
    LRDIAG:  cpu time      0.0995: real time      0.0995
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.2597: real time      5.2601

 Broyden mixing:
  rms(total) = 0.22502E-01    rms(broyden)= 0.22502E-01
  rms(prec ) = 0.52103E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0013
  2.0013  2.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05403133
  -V(xc)+E(xc)   XCENC  =         0.00035530
  PAW double counting   =         0.42294664       -0.42391030
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.54848538
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60312507 eV

  energy without entropy =       -0.60312507


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


   POT+DIJ:  cpu time      0.3209: real time      0.3210
    HAMIL1:  cpu time      0.7963: real time      0.7963
    LRDIAG:  cpu time      0.1038: real time      0.1038
    LRDIIS:  cpu time      3.3382: real time      3.3383
    LRDIAG:  cpu time      0.0996: real time      0.0996
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.1872: real time      5.1876

 Broyden mixing:
  rms(total) = 0.56710E-02    rms(broyden)= 0.56710E-02
  rms(prec ) = 0.92397E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9933
  2.3475  1.8162  1.8162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06688688
  -V(xc)+E(xc)   XCENC  =         0.00052386
  PAW double counting   =         0.51872400       -0.51994067
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55172104
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61930073 eV

  energy without entropy =       -0.61930073


----------------------------------------- Iteration    3(   6)  ---------------------------------------


   POT+DIJ:  cpu time      0.3205: real time      0.3205
    HAMIL1:  cpu time      0.7949: real time      0.7949
    LRDIAG:  cpu time      0.1038: real time      0.1038
    LRDIIS:  cpu time      3.4607: real time      3.4608
    LRDIAG:  cpu time      0.0997: real time      0.0997
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.3078: real time      5.3080

 Broyden mixing:
  rms(total) = 0.23132E-02    rms(broyden)= 0.23132E-02
  rms(prec ) = 0.54855E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9427
  2.9265  1.1207  1.4524  2.2713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06846243
  -V(xc)+E(xc)   XCENC  =         0.00053132
  PAW double counting   =         0.48354555       -0.48474081
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55087181
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61999817 eV

  energy without entropy =       -0.61999817


----------------------------------------- Iteration    3(   7)  ---------------------------------------


   POT+DIJ:  cpu time      0.3207: real time      0.3207
    HAMIL1:  cpu time      0.7963: real time      0.7963
    LRDIAG:  cpu time      0.1039: real time      0.1039
    LRDIIS:  cpu time      3.3689: real time      3.3690
    LRDIAG:  cpu time      0.1056: real time      0.1057
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      5.2249: real time      5.2252

 Broyden mixing:
  rms(total) = 0.28219E-03    rms(broyden)= 0.28219E-03
  rms(prec ) = 0.56054E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8341
  3.0348  2.4326  1.4095  1.4095  0.8843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876354
  -V(xc)+E(xc)   XCENC  =         0.00054368
  PAW double counting   =         0.46715081       -0.46833564
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55188992
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62129460 eV

  energy without entropy =       -0.62129460


----------------------------------------- Iteration    3(   8)  ---------------------------------------


   POT+DIJ:  cpu time      0.3221: real time      0.3221
    HAMIL1:  cpu time      0.7956: real time      0.7956
    LRDIAG:  cpu time      0.1038: real time      0.1038
    LRDIIS:  cpu time      3.5178: real time      3.5178
    LRDIAG:  cpu time      0.1119: real time      0.1119
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      5.3816: real time      5.3819

 Broyden mixing:
  rms(total) = 0.16536E-03    rms(broyden)= 0.16536E-03
  rms(prec ) = 0.35421E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8677
  3.1141  2.5104  2.0984  1.5524  0.9655  0.9655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06873631
  -V(xc)+E(xc)   XCENC  =         0.00054391
  PAW double counting   =         0.46442167       -0.46560587
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55195872
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62133531 eV

  energy without entropy =       -0.62133531


----------------------------------------- Iteration    3(   9)  ---------------------------------------


   POT+DIJ:  cpu time      0.3221: real time      0.3221
    HAMIL1:  cpu time      0.8111: real time      0.8111
    LRDIAG:  cpu time      0.1037: real time      0.1037
    LRDIIS:  cpu time      3.4428: real time      3.4429
    LRDIAG:  cpu time      0.0995: real time      0.0995
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      5.3065: real time      5.3068

 Broyden mixing:
  rms(total) = 0.53899E-04    rms(broyden)= 0.53899E-04
  rms(prec ) = 0.66798E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7671
  3.0818  2.4582  2.2014  1.5694  0.9369  1.0610  1.0610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06874488
  -V(xc)+E(xc)   XCENC  =         0.00054378
  PAW double counting   =         0.46514039       -0.46632667
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55193834
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62132573 eV

  energy without entropy =       -0.62132573


----------------------------------------- Iteration    3(  10)  ---------------------------------------


   POT+DIJ:  cpu time      0.3202: real time      0.3202
    HAMIL1:  cpu time      0.7955: real time      0.7956
    LRDIAG:  cpu time      0.1039: real time      0.1039
    LRDIIS:  cpu time      2.8487: real time      2.8487
    LRDIAG:  cpu time      0.0994: real time      0.0994
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.6969: real time      4.6971

 Broyden mixing:
  rms(total) = 0.16065E-04    rms(broyden)= 0.16065E-04
  rms(prec ) = 0.36951E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8649
  3.1062  2.7433  2.4787  2.0890  1.5193  1.0111  1.0111  0.9602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06875069
  -V(xc)+E(xc)   XCENC  =         0.00054383
  PAW double counting   =         0.46557988       -0.46676620
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55193733
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62133051 eV

  energy without entropy =       -0.62133051


----------------------------------------- Iteration    3(  11)  ---------------------------------------


   POT+DIJ:  cpu time      0.3268: real time      0.3268
    HAMIL1:  cpu time      0.8404: real time      0.8404
    LRDIAG:  cpu time      0.1127: real time      0.1127
    LRDIIS:  cpu time      2.6183: real time      2.6184
    LRDIAG:  cpu time      0.0999: real time      0.0999
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.5278: real time      4.5280

 Broyden mixing:
  rms(total) = 0.21477E-05    rms(broyden)= 0.21477E-05
  rms(prec ) = 0.30985E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7557
  3.1101  2.7608  2.4704  2.0803  1.5256  1.0001  1.0001  0.9271  0.9271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06874855
  -V(xc)+E(xc)   XCENC  =         0.00054378
  PAW double counting   =         0.46569081       -0.46687702
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55193564
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62132662 eV

  energy without entropy =       -0.62132662


----------------------------------------- Iteration    3(  12)  ---------------------------------------


   POT+DIJ:  cpu time      0.3189: real time      0.3190
    HAMIL1:  cpu time      0.8095: real time      0.8095
    LRDIAG:  cpu time      0.1039: real time      0.1039
    LRDIIS:  cpu time      1.8975: real time      1.8975
    LRDIAG:  cpu time      0.0995: real time      0.0995
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.7585: real time      3.7588

 Broyden mixing:
  rms(total) = 0.76022E-06    rms(broyden)= 0.76022E-06
  rms(prec ) = 0.18814E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8668
  3.1534  2.8582  2.5892  2.4110  2.1149  1.5196  1.0232  1.0232  0.9875  0.9875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06874867
  -V(xc)+E(xc)   XCENC  =         0.00054378
  PAW double counting   =         0.46567471       -0.46686091
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55193544
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62132654 eV

  energy without entropy =       -0.62132654


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


 change of polarisation eV/A/(eV/A) component  3 :     0.000    -0.002     1.148
 dielectric tensor                  component  3 :     0.000    -0.010     6.131


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


    FORLOC:  cpu time      0.0029: real time      0.0029
    FORNL :  cpu time      0.0748: real time      0.0748
    STRESS:  cpu time      1.2891: real time      1.2892
    FORCOR:  cpu time      0.0330: real time      0.0330
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0029: real time      0.0029
    FORNL :  cpu time      0.0753: real time      0.0754
    STRESS:  cpu time      1.2920: real time      1.2920
    FORCOR:  cpu time      0.0327: real time      0.0327
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.9447: real time      0.9447

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (e Angst)
 -----------------------------------------------------------------------------
    -0.00136 -1.74784 -0.05485           ( -0.00000  0.00890 -0.00033)
    -1.74784 -0.00031  0.00030           (  0.00890  0.00000  0.00000)
    -0.05485  0.00030  0.00040           ( -0.00033  0.00000 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00054 -0.69196 -0.02171
    -0.69196 -0.00012  0.00012
    -0.02171  0.00012  0.00016


      POSITION         DIRECTION 3           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.40250      1.36250      1.36250    -0.00026 -0.00070 -2.08003 (  0.81531  6.00000)
      0.00000      0.00000      0.00000     0.00011  0.00114  2.04341 ( -8.04528 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.00015  0.00045 -0.03662




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


  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


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



 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
           6.135680     0.000000    -0.000000
           0.000000     6.131250    -0.010490
           0.000000    -0.010490     6.131250
 ------------------------------------------------------



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


 Linear response:
   Degrees of freedom DOF   =            4
 Linear response progress:
  Degree of freedom:   1/  4
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


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



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


   POT+DIJ:  cpu time      0.6640: real time      0.6640
    HAMIL1:  cpu time      0.2922: real time      0.2922
    LRDIAG:  cpu time      0.0373: real time      0.0373
    LRDIIS:  cpu time      1.6008: real time      1.6008
    LRDIAG:  cpu time      0.0373: real time      0.0373
    --------------------------------------------
      LOOP:  cpu time      2.6325: real time      2.6327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04983379
  -V(xc)+E(xc)   XCENC  =         0.00016883
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05702923
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10669419 eV

  energy without entropy =       -0.10669419


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


   POT+DIJ:  cpu time      0.6622: real time      0.6622
    HAMIL1:  cpu time      0.2914: real time      0.2914
    LRDIAG:  cpu time      0.0375: real time      0.0375
    LRDIIS:  cpu time      1.1144: real time      1.1144
    LRDIAG:  cpu time      0.0373: real time      0.0373
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3514: real time      2.3516

 Broyden mixing:
  rms(total) = 0.78868E+00    rms(broyden)= 0.78864E+00
  rms(prec ) = 0.13592E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04983379
  -V(xc)+E(xc)   XCENC  =         0.00016883
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05522310
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10488806 eV

  energy without entropy =       -0.10488806


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


   POT+DIJ:  cpu time      0.6700: real time      0.6700
    HAMIL1:  cpu time      0.2985: real time      0.2986
    LRDIAG:  cpu time      0.0373: real time      0.0373
    LRDIIS:  cpu time      1.2254: real time      1.2254
    LRDIAG:  cpu time      0.0372: real time      0.0372
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.4760: real time      2.4761

 Broyden mixing:
  rms(total) = 0.39836E+00    rms(broyden)= 0.39836E+00
  rms(prec ) = 0.71660E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8394
  1.8394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05166754
  -V(xc)+E(xc)   XCENC  =         0.00017528
  PAW double counting   =         0.00100363       -0.00100399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05384631
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10533893 eV

  energy without entropy =       -0.10533893


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


   POT+DIJ:  cpu time      0.6636: real time      0.6637
    HAMIL1:  cpu time      0.2984: real time      0.2984
    LRDIAG:  cpu time      0.0373: real time      0.0373
    LRDIIS:  cpu time      1.2438: real time      1.2439
    LRDIAG:  cpu time      0.0372: real time      0.0372
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.4886: real time      2.4888

 Broyden mixing:
  rms(total) = 0.79019E-01    rms(broyden)= 0.79019E-01
  rms(prec ) = 0.14715E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8479
  1.2919  2.4038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05341240
  -V(xc)+E(xc)   XCENC  =         0.00018231
  PAW double counting   =         0.00295824       -0.00295904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05261036
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10584126 eV

  energy without entropy =       -0.10584126


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


   POT+DIJ:  cpu time      0.6653: real time      0.6653
    HAMIL1:  cpu time      0.2986: real time      0.2986
    LRDIAG:  cpu time      0.0373: real time      0.0373
    LRDIIS:  cpu time      1.2602: real time      1.2602
    LRDIAG:  cpu time      0.0373: real time      0.0373
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.5066: real time      2.5068

 Broyden mixing:
  rms(total) = 0.46344E-01    rms(broyden)= 0.46344E-01
  rms(prec ) = 0.51731E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7694
  0.8385  2.5138  1.9558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05338076
  -V(xc)+E(xc)   XCENC  =         0.00018267
  PAW double counting   =         0.00293443       -0.00293501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05268698
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10588564 eV

  energy without entropy =       -0.10588564


----------------------------------------- Iteration    4(   6)  ---------------------------------------


   POT+DIJ:  cpu time      0.6643: real time      0.6643
    HAMIL1:  cpu time      0.2983: real time      0.2983
    LRDIAG:  cpu time      0.0373: real time      0.0373
    LRDIIS:  cpu time      1.2697: real time      1.2697
    LRDIAG:  cpu time      0.0372: real time      0.0372
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.5150: real time      2.5152

 Broyden mixing:
  rms(total) = 0.24908E-01    rms(broyden)= 0.24908E-01
  rms(prec ) = 0.27910E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8553
  0.9703  2.4913  2.4913  1.4684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05330087
  -V(xc)+E(xc)   XCENC  =         0.00018244
  PAW double counting   =         0.00261837       -0.00261882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05275502
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10587390 eV

  energy without entropy =       -0.10587390


----------------------------------------- Iteration    4(   7)  ---------------------------------------


   POT+DIJ:  cpu time      0.6645: real time      0.6645
    HAMIL1:  cpu time      0.2984: real time      0.2984
    LRDIAG:  cpu time      0.0373: real time      0.0373
    LRDIIS:  cpu time      1.2344: real time      1.2345
    LRDIAG:  cpu time      0.0372: real time      0.0372
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.4798: real time      2.4800

 Broyden mixing:
  rms(total) = 0.14320E-02    rms(broyden)= 0.14320E-02
  rms(prec ) = 0.27909E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7104
  2.7158  2.4012  1.5227  0.8947  1.0175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05333796
  -V(xc)+E(xc)   XCENC  =         0.00018251
  PAW double counting   =         0.00231448       -0.00231486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05272152
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10587735 eV

  energy without entropy =       -0.10587735


----------------------------------------- Iteration    4(   8)  ---------------------------------------


   POT+DIJ:  cpu time      0.6743: real time      0.6743
    HAMIL1:  cpu time      0.2985: real time      0.2985
    LRDIAG:  cpu time      0.0373: real time      0.0373
    LRDIIS:  cpu time      1.2651: real time      1.2651
    LRDIAG:  cpu time      0.0372: real time      0.0372
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.5203: real time      2.5204

 Broyden mixing:
  rms(total) = 0.42514E-03    rms(broyden)= 0.42514E-03
  rms(prec ) = 0.82771E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7688
  2.8618  0.9713  0.9354  2.1956  1.9991  1.6494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05333464
  -V(xc)+E(xc)   XCENC  =         0.00018251
  PAW double counting   =         0.00231255       -0.00231293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05272509
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10587760 eV

  energy without entropy =       -0.10587760

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0744      0.00000
      2      -0.8207      0.00000
      3      -0.1384      0.00000
      4       0.5395      0.00000
      5      -0.1473      0.00000
      6      -0.1272      0.00000
      7      -1.0430      0.00000
      8       0.1084     -0.00000
      9       0.7381     -0.00000
     10       0.0488      0.00000
     11      -0.2883      0.00000
     12      -0.0523      0.00000
     13       0.7375      0.00000
     14      -0.3052      0.00000
     15      -0.0080      0.00000
     16      -0.0106      0.00000

 k-point   2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.1055      0.00000
      2      -0.8176      0.00000
      3      -0.1213      0.00000
      4       0.4625      0.00000
      5      -0.1413      0.00000
      6      -0.1053      0.00000
      7       0.6148      0.00000
      8      -1.0484      0.00000
      9       0.6116      0.00000
     10      -0.1692      0.00000
     11      -0.4029      0.00000
     12      -0.7362      0.00000
     13       0.8845      0.00000
     14       0.2503      0.00000
     15       0.3667      0.00000
     16       0.0826      0.00000

 k-point   3 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0456      0.00000
      2      -0.8100      0.00000
      3      -0.0846      0.00000
      4       0.5278      0.00000
      5      -0.1478      0.00000
      6      -0.1543      0.00000
      7      -0.7146      0.00000
      8      -0.5333      0.00000
      9       0.8027      0.00000
     10       0.2322      0.00000
     11       0.2697      0.00000
     12      -0.5168      0.00000
     13       1.1126      0.00000
     14      -0.5318      0.00000
     15      -0.3114      0.00000
     16      -0.3018      0.00000

 k-point   4 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.1923      0.00000
      2      -0.7895      0.00000
      3      -0.3737      0.00000
      4       0.5597      0.00000
      5      -0.1480      0.00000
      6      -0.0548      0.00000
      7       0.8025      0.00000
      8      -1.0798      0.00000
      9       1.1664      0.00000
     10      -0.6487      0.00000
     11      -2.5259      0.00000
     12       1.3630      0.00000
     13      -0.1527      0.00000
     14      -0.1230      0.00000
     15       1.3992      0.00000
     16      -0.2796      0.00000

 k-point   5 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0355      0.00000
      2      -0.8735      0.00000
      3       0.1410      0.00000
      4       0.4743      0.00000
      5      -0.2009      0.00000
      6      -0.1455      0.00000
      7      -0.8432      0.00000
      8      -1.0918      0.00000
      9       0.9435      0.00000
     10       0.7022      0.00000
     11      -1.1857      0.00000
     12       1.8787      0.00000
     13       0.9624      0.00000
     14      -1.5859      0.00000
     15       0.1292      0.00000
     16       0.1569      0.00000

 k-point   6 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.2876      0.00000
      2      -0.7379      0.00000
      3      -0.4025      0.00000
      4       0.2411      0.00000
      5      -0.1813      0.00000
      6       0.0351      0.00000
      7       1.1019      0.00000
      8      -1.1170      0.00000
      9       1.5708      0.00000
     10      -0.8648      0.00000
     11      -3.0183      0.00000
     12       1.6500      0.00000
     13      -0.5634      0.00000
     14      -0.0485      0.00000
     15      -0.8787      0.00000
     16       1.5967      0.00000

 k-point   7 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.1252      0.00000
      2       0.0038      0.00000
      3       0.3973      0.00000
      4      -0.5727      0.00000
      5      -0.1950      0.00000
      6      -0.1073      0.00000
      7      -1.0171      0.00000
      8      -1.4963      0.00000
      9       1.0549      0.00000
     10       0.8966      0.00000
     11      -1.5889      0.00000
     12       3.1460      0.00000
     13       0.4513      0.00000
     14      -0.3468      0.00000
     15      -1.4821      0.00000
     16       0.9053      0.00000

 k-point   8 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0733      0.00000
      2      -0.5694      0.00000
      3      -0.1221      0.00000
      4       0.2663      0.00000
      5      -0.1381      0.00000
      6      -0.1343      0.00000
      7      -0.2308      0.00000
      8       0.0034      0.00000
      9       0.1186      0.00000
     10       0.0010      0.00000
     11       0.0469      0.00000
     12      -0.1097      0.00000
     13       0.3173      0.00000
     14       0.0138      0.00000
     15      -0.0428      0.00000
     16      -0.2015      0.00000

 k-point   9 :       0.0000    0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0811      0.00000
      2      -0.1292      0.00000
      3      -0.8334      0.00000
      4       0.5414      0.00000
      5      -0.1263      0.00000
      6      -0.1478      0.00000
      7       0.1004      0.00000
      8      -0.8768      0.00000
      9       0.6540      0.00000
     10       0.0365      0.00000
     11      -0.0308      0.00000
     12      -0.3285      0.00000
     13       0.6825      0.00000
     14      -0.1101      0.00000
     15      -0.0093      0.00000
     16      -0.1126      0.00000

 k-point  10 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.1507      0.00000
      2      -0.4414      0.00000
      3      -0.2680      0.00000
      4       0.0936      0.00000
      5      -0.0795      0.00000
      6      -0.0993      0.00000
      7       0.9004      0.00000
      8      -1.1663      0.00000
      9       0.7204      0.00000
     10      -0.2743      0.00000
     11       0.0565      0.00000
     12      -0.8627      0.00000
     13      -0.6262      0.00000
     14       0.7139      0.00000
     15       0.9467      0.00000
     16      -0.1650      0.00000

 k-point  11 :       0.0000    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0533      0.00000
      2      -0.1859      0.00000
      3      -0.7235      0.00000
      4       0.5183      0.00000
      5      -0.1447      0.00000
      6      -0.1432      0.00000
      7      -0.2191      0.00000
      8      -0.8510      0.00000
      9       0.6752      0.00000
     10       0.7221      0.00000
     11      -0.3210      0.00000
     12       1.0751      0.00000
     13      -0.6905      0.00000
     14      -0.4890      0.00000
     15       0.0718      0.00000
     16       0.7154      0.00000

 k-point  12 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
      1       0.0037      0.00000
      2      -0.4710      0.00000
      3       0.1064      0.00000
      4       0.0987      0.00000
      5      -0.1826      0.00000
      6      -0.1709      0.00000
      7      -1.0423      0.00000
      8      -0.6020      0.00000
      9       1.0928      0.00000
     10       0.2461      0.00000
     11      -0.0930      0.00000
     12       0.3715      0.00000
     13       1.4491      0.00000
     14      -0.6169      0.00000
     15      -0.9491      0.00000
     16      -0.1218      0.00000

 k-point  13 :       0.1429   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.1228      0.00000
      2      -0.1732      0.00000
      3      -0.8298      0.00000
      4       0.5419      0.00000
      5      -0.1078      0.00000
      6      -0.1523      0.00000
      7       0.3053      0.00000
      8      -0.8183      0.00000
      9       0.8072      0.00000
     10      -0.6916      0.00000
     11       0.2121      0.00000
     12      -0.7912      0.00000
     13       0.9157      0.00000
     14       0.3269      0.00000
     15      -0.0854      0.00000
     16      -0.8804      0.00000

 k-point  14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.2397      0.00000
      2      -0.6612      0.00000
      3      -0.3797      0.00000
      4       0.0342      0.00000
      5      -0.1338      0.00000
      6       0.1550      0.00000
      7       1.1815      0.00000
      8      -1.0679      0.00000
      9       0.9325      0.00000
     10      -0.6167      0.00000
     11       0.4587      0.00000
     12      -1.7085      0.00000
     13      -0.7855      0.00000
     14       0.9373      0.00000
     15      -0.3553      0.00000
     16       0.9117      0.00000

 k-point  15 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.0392      0.00000
      2       0.0566      0.00000
      3       0.4439      0.00000
      4      -0.8408      0.00000
      5      -0.1559      0.00000
      6      -0.1161      0.00000
      7      -0.5838      0.00000
      8      -1.1301      0.00000
      9       0.8204      0.00000
     10       0.9379      0.00000
     11       1.6718      0.00000
     12      -1.2936      0.00000
     13      -0.3890      0.00000
     14      -0.0921      0.00000
     15      -0.0059      0.00000
     16       0.9584      0.00000

 k-point  16 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
      1       0.0869      0.00000
      2       0.0381      0.00000
      3       0.1364      0.00000
      4      -0.1450      0.00000
      5      -0.3839      0.00000
      6      -0.1429      0.00000
      7      -1.1662      0.00000
      8       0.3485      0.00000
      9      -0.1735      0.00000
     10       0.5820      0.00000
     11      -0.8218      0.00000
     12       1.4386      0.00000
     13       1.5589      0.00000
     14      -0.9236      0.00000
     15      -0.9639      0.00000
     16       0.2539      0.00000

 k-point  17 :       0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.2219      0.00000
      2      -0.3980      0.00000
      3      -0.7841      0.00000
      4       0.5805      0.00000
      5      -0.1742      0.00000
      6      -0.0729      0.00000
      7       0.6727      0.00000
      8       1.1581      0.00000
      9      -0.8898      0.00000
     10      -0.9285      0.00000
     11      -1.7233      0.00000
     12       1.3801      0.00000
     13       0.4261      0.00000
     14      -0.0886      0.00000
     15      -0.9397      0.00000
     16      -0.0451      0.00000

 k-point  18 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.2545      0.00000
      2      -0.6471      0.00000
      3      -0.3742      0.00000
      4      -0.2490      0.00000
      5      -0.0788      0.00000
      6       0.0927      0.00000
      7       1.3507      0.00000
      8      -0.7895      0.00000
      9       0.8364      0.00000
     10      -0.6765      0.00000
     11       0.1077      0.00000
     12      -1.2937      0.00000
     13      -0.7387      0.00000
     14       0.8731      0.00000
     15       1.1637      0.00000
     16      -0.7689      0.00000

 k-point  19 :       0.0000   -0.4286    0.1429
  band No.  band energies     occupation 
      1       0.1262      0.00000
      2       0.1329      0.00000
      3       0.4070      0.00000
      4      -0.2306      0.00000
      5      -0.1166      0.00000
      6      -0.4258      0.00000
      7      -1.2728      0.00000
      8      -1.1869      0.00000
      9       0.9827      0.00000
     10       0.8308      0.00000
     11       2.2848      0.00000
     12      -1.6670      0.00000
     13       0.6565      0.00000
     14      -0.5826      0.00000
     15       0.9053      0.00000
     16      -1.5141      0.00000

 k-point  20 :       0.1429    0.0000   -0.4286
  band No.  band energies     occupation 
      1       0.0931      0.00000
      2       0.1075      0.00000
      3       0.1491      0.00000
      4      -0.0790      0.00000
      5      -0.1975      0.00000
      6      -0.3406      0.00000
      7      -1.1641      0.00000
      8       0.4505      0.00000
      9      -0.4724      0.00000
     10       0.6557      0.00000
     11      -0.6559      0.00000
     12       1.9520      0.00000
     13       0.5755      0.00000
     14      -1.2532      0.00000
     15      -0.5840      0.00000
     16       0.7147      0.00000

 k-point  21 :       0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.2977      0.00000
      2      -0.4678      0.00000
      3      -0.7582      0.00000
      4      -0.0861      0.00000
      5      -0.1694      0.00000
      6       0.1099      0.00000
      7       1.4557      0.00000
      8       1.2518      0.00000
      9      -1.0252      0.00000
     10      -0.8343      0.00000
     11      -2.2844      0.00000
     12       1.7025      0.00000
     13      -0.7231      0.00000
     14       0.4297      0.00000
     15      -0.8628      0.00000
     16       1.4057      0.00000

 k-point  22 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.1691      0.00000
      2      -0.8052      0.00000
      3      -0.2083      0.00000
      4       0.4281      0.00000
      5      -0.0779      0.00000
      6      -0.1324      0.00000
      7       0.6584      0.00000
      8      -0.5639      0.00000
      9       0.5092      0.00000
     10      -0.5158      0.00000
     11      -0.1519      0.00000
     12      -0.7599      0.00000
     13      -0.0146      0.00000
     14       0.8260      0.00000
     15      -0.0216      0.00000
     16      -0.1460      0.00000

 k-point  23 :       0.0000   -0.2857    0.1429
  band No.  band energies     occupation 
      1       0.1133      0.00000
      2      -0.0549      0.00000
      3       0.4538      0.00000
      4      -0.3317      0.00000
      5      -0.1599      0.00000
      6      -0.3497      0.00000
      7      -1.3947      0.00000
      8      -0.8469      0.00000
      9       1.0619      0.00000
     10       0.6003      0.00000
     11       2.1765      0.00000
     12      -1.7506      0.00000
     13       1.2833      0.00000
     14       0.5136      0.00000
     15      -1.2123      0.00000
     16      -0.7846      0.00000

 k-point  24 :       0.1429    0.0000   -0.2857
  band No.  band energies     occupation 
      1       0.0052      0.00000
      2      -0.4506      0.00000
      3       0.3169      0.00000
      4      -0.2079      0.00000
      5      -0.1692      0.00000
      6      -0.1343      0.00000
      7      -0.6302      0.00000
      8       0.3061      0.00000
      9      -0.2918      0.00000
     10       0.5370      0.00000
     11      -0.6361      0.00000
     12       0.2477      0.00000
     13       1.4514      0.00000
     14      -0.9195      0.00000
     15       0.0759      0.00000
     16       0.0941      0.00000

 k-point  25 :      -0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.2676      0.00000
      2      -0.7855      0.00000
      3      -0.4932      0.00000
      4       0.3203      0.00000
      5      -0.1307      0.00000
      6       0.0905      0.00000
      7       1.3326      0.00000
      8       0.9792      0.00000
      9      -1.1431      0.00000
     10      -0.6199      0.00000
     11      -2.2074      0.00000
     12      -1.1639      0.00000
     13       1.8424      0.00000
     14      -0.4703      0.00000
     15       0.7914      0.00000
     16       0.9726      0.00000

 k-point  26 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0791      0.00000
      2      -0.6495      0.00000
      3      -0.1790      0.00000
      4       0.4000      0.00000
      5      -0.1279      0.00000
      6      -0.1440      0.00000
      7      -0.0097      0.00000
      8      -0.1515      0.00000
      9       0.0821      0.00000
     10       0.0349      0.00000
     11      -0.1061      0.00000
     12      -0.2423      0.00000
     13       0.5415      0.00000
     14      -0.0579      0.00000
     15      -0.0054      0.00000
     16      -0.1252      0.00000

 k-point  27 :       0.0000   -0.1429    0.1429
  band No.  band energies     occupation 
      1       0.0319      0.00000
      2      -0.7810      0.00000
      3       0.0842      0.00000
      4       0.5025      0.00000
      5      -0.1716      0.00000
      6      -0.2151      0.00000
      7      -1.4632      0.00000
      8      -0.3300      0.00000
      9       0.9966      0.00000
     10       0.2325      0.00000
     11       1.2271      0.00000
     12      -1.1201      0.00000
     13       1.9143      0.00000
     14      -0.1012      0.00000
     15      -1.5709      0.00000
     16      -1.1648      0.00000

 k-point  28 :      -0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.1791      0.00000
      2      -0.8065      0.00000
      3       0.0632      0.00000
      4       0.0858      0.00000
      5      -0.1244      0.00000
      6      -0.0395      0.00000
      7       1.2714      0.00000
      8       0.5453      0.00000
      9      -1.1693      0.00000
     10      -0.2508      0.00000
     11      -1.0806      0.00000
     12       1.3666      0.00000
     13      -1.8504      0.00000
     14       0.0789      0.00000
     15       1.5260      0.00000
     16       0.8739      0.00000

 k-point  29 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0696      0.00000
      2      -0.2851      0.00000
      3      -0.1377      0.00000
      4      -0.0612      0.00000
      5      -0.0972      0.00000
      6      -0.1397      0.00000
      7      -0.1913      0.00000
      8       0.0524      0.00000
      9       0.1282      0.00000
     10      -0.0230      0.00000
     11      -0.0746      0.00000
     12      -1.5602      0.00000
     13       0.2714      0.00000
     14       1.5530      0.00000
     15       0.0207      0.00000
     16      -0.4026      0.00000

 k-point  30 :       0.0000    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.1012      0.00000
      2      -0.1021      0.00000
      3      -0.8740      0.00000
      4       0.5515      0.00000
      5      -0.1264      0.00000
      6      -0.1490      0.00000
      7       0.1063      0.00000
      8      -0.6257      0.00000
      9       0.5238      0.00000
     10      -1.0231      0.00000
     11       1.0428      0.00000
     12      -0.1418      0.00000
     13      -0.5304      0.00000
     14       0.7339      0.00000
     15      -0.0062      0.00000
     16      -0.1006      0.00000

 k-point  31 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.1445      0.00000
      2      -0.3421      0.00000
      3      -0.3231      0.00000
      4      -0.2381      0.00000
      5      -0.1344      0.00000
      6       0.1248      0.00000
      7       0.9033      0.00000
      8      -0.8681      0.00000
      9       0.4107      0.00000
     10      -0.1951      0.00000
     11       0.1022      0.00000
     12      -0.8458      0.00000
     13      -0.8663      0.00000
     14       0.7493      0.00000
     15       0.9209      0.00000
     16       0.8254      0.00000

 k-point  32 :       0.0000    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0694      0.00000
      2       0.0327      0.00000
      3      -0.9369      0.00000
      4       0.5240      0.00000
      5      -0.1396      0.00000
      6      -0.1557      0.00000
      7      -0.0275      0.00000
      8      -0.8392      0.00000
      9       0.5556      0.00000
     10       1.7457      0.00000
     11      -1.2988      0.00000
     12       0.2550      0.00000
     13      -1.0194      0.00000
     14       0.5424      0.00000
     15       0.6082      0.00000
     16       0.2559      0.00000

 k-point  33 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
      1       0.0062      0.00000
      2      -0.1390      0.00000
      3      -0.0674      0.00000
      4       0.0601      0.00000
      5      -0.3025      0.00000
      6      -0.1525      0.00000
      7      -1.0472      0.00000
      8       0.7912      0.00000
      9      -0.0843      0.00000
     10       0.0170      0.00000
     11      -0.2924      0.00000
     12       0.7885      0.00000
     13       1.3132      0.00000
     14      -0.5572      0.00000
     15      -0.8241      0.00000
     16      -0.9133      0.00000

 k-point  34 :       0.1429   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.1506      0.00000
      2      -0.2245      0.00000
      3      -0.8707      0.00000
      4       0.5672      0.00000
      5      -0.1553      0.00000
      6      -0.0790      0.00000
      7       0.2431      0.00000
      8       0.7861      0.00000
      9      -0.6067      0.00000
     10      -1.8681      0.00000
     11       1.4080      0.00000
     12      -0.3629      0.00000
     13       1.1160      0.00000
     14      -0.6073      0.00000
     15      -0.6015      0.00000
     16      -0.1373      0.00000

 k-point  35 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.1556      0.00000
      2      -0.3543      0.00000
      3      -0.3045      0.00000
      4      -0.3684      0.00000
      5      -0.1186      0.00000
      6      -0.0254      0.00000
      7       1.2338      0.00000
      8      -0.8541      0.00000
      9       0.3847      0.00000
     10      -0.2435      0.00000
     11       0.1512      0.00000
     12      -1.0722      0.00000
     13      -0.8172      0.00000
     14       1.0100      0.00000
     15       0.7648      0.00000
     16       0.5783      0.00000

 k-point  36 :       0.0000   -0.4286    0.2857
  band No.  band energies     occupation 
      1       0.0347      0.00000
      2       0.2419      0.00000
      3       0.4798      0.00000
      4      -0.7212      0.00000
      5      -0.1480      0.00000
      6      -0.2253      0.00000
      7      -0.7795      0.00000
      8      -0.9728      0.00000
      9       0.7237      0.00000
     10       1.8884      0.00000
     11      -0.2650      0.00000
     12       0.0369      0.00000
     13      -1.6880      0.00000
     14       0.4141      0.00000
     15       1.1144      0.00000
     16      -0.3672      0.00000

 k-point  37 :       0.2857    0.0000   -0.4286
  band No.  band energies     occupation 
      1       0.0074      0.00000
      2      -0.0699      0.00000
      3      -0.0487      0.00000
      4       0.0120      0.00000
      5      -0.1876      0.00000
      6      -0.2047      0.00000
      7      -1.0694      0.00000
      8       0.7299      0.00000
      9      -0.1455      0.00000
     10       0.0392      0.00000
     11      -0.4142      0.00000
     12       0.9787      0.00000
     13       1.2027      0.00000
     14      -0.7535      0.00000
     15      -0.5570      0.00000
     16      -0.5832      0.00000

 k-point  38 :       0.2857   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.2426      0.00000
      2      -0.4572      0.00000
      3      -0.8410      0.00000
      4       0.2244      0.00000
      5      -0.1415      0.00000
      6      -0.0135      0.00000
      7       1.0835      0.00000
      8       0.9634      0.00000
      9      -0.7475      0.00000
     10      -1.9344      0.00000
     11       0.2555      0.00000
     12      -0.2826      0.00000
     13       1.7232      0.00000
     14      -0.2853      0.00000
     15      -1.0772      0.00000
     16       0.6679      0.00000

 k-point  39 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0806      0.00000
      2      -0.2934      0.00000
      3      -0.1530      0.00000
      4      -0.1973      0.00000
      5      -0.1288      0.00000
      6      -0.0001      0.00000
      7       0.0467      0.00000
      8      -0.0723      0.00000
      9       0.0954      0.00000
     10      -0.0786      0.00000
     11      -0.1023      0.00000
     12      -0.1521      0.00000
     13       0.2434      0.00000
     14      -0.1209      0.00000
     15       0.3814      0.00000
     16       0.0234      0.00000

 k-point  40 :       0.0000   -0.2857    0.2857
  band No.  band energies     occupation 
      1       0.1206      0.00000
      2       0.2382      0.00000
      3       0.4632      0.00000
      4       0.0029      0.00000
      5      -0.1705      0.00000
      6      -0.7650      0.00000
      7      -1.6177      0.00000
      8      -0.6747      0.00000
      9       0.9345      0.00000
     10       1.4901      0.00000
     11       0.6787      0.00000
     12       1.5602      0.00000
     13      -2.1444      0.00000
     14       1.0927      0.00000
     15      -1.5998      0.00000
     16      -1.9006      0.00000

 k-point  41 :       0.4286   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.2955      0.00000
      2      -0.5450      0.00000
      3      -0.8146      0.00000
      4      -0.2060      0.00000
      5      -0.1184      0.00000
      6       0.3990      0.00000
      7       1.7135      0.00000
      8       0.7472      0.00000
      9      -0.9696      0.00000
     10      -1.5770      0.00000
     11      -0.6849      0.00000
     12      -1.5464      0.00000
     13       2.2163      0.00000
     14      -1.0681      0.00000
     15       1.6128      0.00000
     16       1.9818      0.00000

 k-point  42 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.0642      0.00000
      2      -0.1836      0.00000
      3      -0.2929      0.00000
      4      -0.0801      0.00000
      5      -0.1450      0.00000
      6      -0.0987      0.00000
      7      -0.1089      0.00000
      8       0.0414      0.00000
      9       0.1809      0.00000
     10      -0.1151      0.00000
     11      -0.0905      0.00000
     12      -0.1629      0.00000
     13       0.1058      0.00000
     14       0.3605      0.00000
     15       0.0929      0.00000
     16      -0.2267      0.00000

 k-point  43 :       0.0000    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.1255      0.00000
      2      -0.0756      0.00000
      3      -0.9256      0.00000
      4       0.5687      0.00000
      5      -0.1499      0.00000
      6      -0.1426      0.00000
      7       0.1312      0.00000
      8      -0.4626      0.00000
      9       0.4379      0.00000
     10      -0.5803      0.00000
     11       0.5532      0.00000
     12      -0.1604      0.00000
     13      -1.0611      0.00000
     14       1.1537      0.00000
     15      -0.0033      0.00000
     16      -0.3055      0.00000

 k-point  44 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.0662      0.00000
      2      -0.1783      0.00000
      3      -0.2032      0.00000
      4      -0.1752      0.00000
      5      -0.1474      0.00000
      6      -0.1492      0.00000
      7      -0.0330      0.00000
      8       0.0754      0.00000
      9       0.1233      0.00000
     10      -0.1243      0.00000
     11      -0.1011      0.00000
     12      -0.0214      0.00000
     13       0.1419      0.00000
     14       0.1317      0.00000
     15       0.1278      0.00000
     16       0.0047      0.00000

 k-point  45 :       0.0000   -0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0806      0.00000
      2       0.0838      0.00000
      3      -0.9509      0.00000
      4       0.5546      0.00000
      5      -0.1622      0.00000
      6      -0.1719      0.00000
      7      -0.0281      0.00000
      8      -0.7888      0.00000
      9       0.5072      0.00000
     10       1.6161      0.00000
     11      -1.1888      0.00000
     12      -0.5586      0.00000
     13      -1.6643      0.00000
     14       2.1736      0.00000
     15       1.2638      0.00000
     16      -1.4645      0.00000

 k-point  46 :       0.1429   -0.4286   -0.4286
  band No.  band energies     occupation 
      1      -0.1658      0.00000
      2      -0.2354      0.00000
      3      -0.9156      0.00000
      4       0.5056      0.00000
      5      -0.1380      0.00000
      6      -0.1146      0.00000
      7       0.3835      0.00000
      8       0.7343      0.00000
      9      -0.5208      0.00000
     10      -1.8535      0.00000
     11       1.3835      0.00000
     12       0.2027      0.00000
     13       1.7480      0.00000
     14      -1.9469      0.00000
     15      -1.2789      0.00000
     16       1.5614      0.00000

 k-point  47 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.2292      0.00000
      2      -0.5551      0.00000
      3      -0.4398      0.00000
      4      -0.0032      0.00000
      5      -0.0468      0.00000
      6       0.0616      0.00000
      7       1.5282      0.00000
      8       0.5736      0.00000
      9      -1.2713      0.00000
     10      -0.0407      0.00000
     11      -0.0581      0.00000
     12      -2.2652      0.00000
     13       0.7312      0.00000
     14      -0.4046      0.00000
     15       1.8352      0.00000
     16       1.7229      0.00000

 k-point  48 :       0.1429    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0957      0.00000
      2      -0.1658      0.00000
      3      -0.6168      0.00000
      4       0.3362      0.00000
      5      -0.1318      0.00000
      6      -0.1348      0.00000
      7       0.0731      0.00000
      8      -0.1232      0.00000
      9       0.0557      0.00000
     10      -0.0988      0.00000
     11       0.0431      0.00000
     12       0.0111      0.00000
     13       0.1527      0.00000
     14      -0.1040      0.00000
     15       0.0291      0.00000
     16       0.0859      0.00000

 k-point  49 :       0.2857    0.1429    0.4286
  band No.  band energies     occupation 
      1      -0.0728      0.00000
      2      -0.4331      0.00000
      3       0.0055      0.00000
      4      -0.0769      0.00000
      5      -0.0890      0.00000
      6      -0.1366      0.00000
      7      -0.0680      0.00000
      8      -0.0838      0.00000
      9       0.1620      0.00000
     10      -0.1329      0.00000
     11      -0.0636      0.00000
     12       0.1650      0.00000
     13      -0.0867      0.00000
     14       0.2224      0.00000
     15       0.0269      0.00000
     16       0.0600      0.00000

 k-point  50 :       0.1429    0.2857   -0.1429
  band No.  band energies     occupation 
      1       0.0806      0.00000
      2      -0.1282      0.00000
      3       0.2735      0.00000
      4      -0.0696      0.00000
      5      -0.2527      0.00000
      6      -0.2920      0.00000
      7      -1.6282      0.00000
      8      -0.4066      0.00000
      9       1.2121      0.00000
     10      -0.0368      0.00000
     11      -0.0392      0.00000
     12       2.2401      0.00000
     13      -0.4382      0.00000
     14       0.5639      0.00000
     15      -1.7819      0.00000
     16      -1.9046      0.00000

 k-point  51 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.2553      0.00000
      2      -0.4642      0.00000
      3      -0.6960      0.00000
      4      -0.2480      0.00000
      5      -0.0691      0.00000
      6       0.2096      0.00000
      7       1.5457      0.00000
      8       0.6212      0.00000
      9      -0.9599      0.00000
     10      -0.3430      0.00000
     11      -0.8665      0.00000
     12      -0.9529      0.00000
     13       0.1595      0.00000
     14       0.6617      0.00000
     15       0.6662      0.00000
     16       0.7374      0.00000

 k-point  52 :       0.1429   -0.4286    0.2857
  band No.  band energies     occupation 
      1       0.0015      0.00000
      2       0.0301      0.00000
      3       0.0946      0.00000
      4      -0.3839      0.00000
      5      -0.1248      0.00000
      6      -0.2022      0.00000
      7      -0.5554      0.00000
      8      -0.3728      0.00000
      9       0.3745      0.00000
     10       0.6372      0.00000
     11       0.8404      0.00000
     12      -0.6456      0.00000
     13      -0.5653      0.00000
     14       0.2946      0.00000
     15      -0.2478      0.00000
     16       0.9551      0.00000

 k-point  53 :       0.2857    0.1429   -0.4286
  band No.  band energies     occupation 
      1       0.0089      0.00000
      2      -0.0200      0.00000
      3      -0.1469      0.00000
      4      -0.0061      0.00000
      5      -0.1621      0.00000
      6      -0.2500      0.00000
      7      -0.9979      0.00000
      8       1.3074      0.00000
      9      -0.7661      0.00000
     10       0.6822      0.00000
     11      -1.4736      0.00000
     12       0.9749      0.00000
     13       1.6302      0.00000
     14      -0.1687      0.00000
     15      -0.9973      0.00000
     16      -1.1822      0.00000

 k-point  54 :       0.1429    0.4286   -0.1429
  band No.  band energies     occupation 
      1       0.0882      0.00000
      2       0.0504      0.00000
      3       0.3721      0.00000
      4       0.0319      0.00000
      5      -0.2811      0.00000
      6      -0.4665      0.00000
      7      -1.4203      0.00000
      8      -0.6251      0.00000
      9       1.0048      0.00000
     10       0.2797      0.00000
     11       0.5882      0.00000
     12       1.0093      0.00000
     13      -0.0290      0.00000
     14      -0.4852      0.00000
     15      -0.6973      0.00000
     16      -0.5383      0.00000

 k-point  55 :       0.2857   -0.1429   -0.2857
  band No.  band energies     occupation 
      1      -0.1906      0.00000
      2      -0.3213      0.00000
      3      -0.6722      0.00000
      4       0.1392      0.00000
      5      -0.1722      0.00000
      6       0.0610      0.00000
      7       0.7654      0.00000
      8       0.1804      0.00000
      9      -0.2193      0.00000
     10      -0.6908      0.00000
     11      -0.9430      0.00000
     12       0.6288      0.00000
     13       0.5029      0.00000
     14      -0.2373      0.00000
     15       0.6480      0.00000
     16      -0.8684      0.00000

 k-point  56 :      -0.4286   -0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.1521      0.00000
      2      -0.5333      0.00000
      3      -0.0788      0.00000
      4      -0.3975      0.00000
      5      -0.1125      0.00000
      6       0.1125      0.00000
      7       1.0840      0.00000
      8      -1.3903      0.00000
      9       0.9559      0.00000
     10      -0.9353      0.00000
     11       1.1266      0.00000
     12      -0.4865      0.00000
     13      -1.7398      0.00000
     14       0.5903      0.00000
     15       1.1595      0.00000
     16       1.0659      0.00000

 k-point  57 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.1548      0.00000
      2      -0.2716      0.00000
      3      -0.5795      0.00000
      4      -0.1997      0.00000
      5      -0.0907      0.00000
      6       0.0373      0.00000
      7       1.0305      0.00000
      8       0.5661      0.00000
      9      -0.9788      0.00000
     10       0.0122      0.00000
     11      -0.0769      0.00000
     12      -1.6345      0.00000
     13       0.5595      0.00000
     14       0.3695      0.00000
     15       0.4743      0.00000
     16       1.3029      0.00000

 k-point  58 :       0.1429   -0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.1138      0.00000
      2      -0.0813      0.00000
      3      -0.6463      0.00000
      4       0.2246      0.00000
      5      -0.1539      0.00000
      6      -0.1087      0.00000
      7       0.1626      0.00000
      8      -0.2045      0.00000
      9       0.1530      0.00000
     10      -0.4860      0.00000
     11       0.4716      0.00000
     12      -0.0764      0.00000
     13      -0.2297      0.00000
     14       0.2461      0.00000
     15       0.0758      0.00000
     16       0.0552      0.00000

 k-point  59 :       0.4286    0.1429   -0.4286
  band No.  band energies     occupation 
      1      -0.0647      0.00000
      2      -0.2133      0.00000
      3      -0.1038      0.00000
      4      -0.2549      0.00000
      5      -0.1482      0.00000
      6      -0.1047      0.00000
      7      -0.0726      0.00000
      8       0.0320      0.00000
      9       0.1706      0.00000
     10      -0.2073      0.00000
     11      -0.1003      0.00000
     12       0.1946      0.00000
     13       0.1230      0.00000
     14       0.0500      0.00000
     15       0.1234      0.00000
     16      -0.0955      0.00000

 k-point  60 :       0.2857    0.4286   -0.1429
  band No.  band energies     occupation 
      1       0.0047      0.00000
      2      -0.0955      0.00000
      3       0.0778      0.00000
      4      -0.0205      0.00000
      5      -0.2037      0.00000
      6      -0.2784      0.00000
      7      -1.0044      0.00000
      8      -0.4442      0.00000
      9       1.0664      0.00000
     10      -0.2234      0.00000
     11      -0.0606      0.00000
     12       1.6681      0.00000
     13      -0.5849      0.00000
     14       0.0449      0.00000
     15      -0.4635      0.00000
     16      -0.9087      0.00000

 k-point  61 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.0873      0.00000
      2      -0.1465      0.00000
      3      -0.3245      0.00000
      4      -0.1814      0.00000
      5      -0.0844      0.00000
      6      -0.1175      0.00000
      7       0.1437      0.00000
      8      -0.0950      0.00000
      9       0.1170      0.00000
     10      -0.0721      0.00000
     11      -0.0585      0.00000
     12      -0.1638      0.00000
     13       0.0827      0.00000
     14       0.2114      0.00000
     15       0.1220      0.00000
     16       0.0497      0.00000

 k-point  62 :       0.1429   -0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.0034      0.00000
      2       0.0814      0.00000
      3       0.2070      0.00000
      4      -0.4284      0.00000
      5      -0.1292      0.00000
      6      -0.1434      0.00000
      7      -0.7189      0.00000
      8      -0.9290      0.00000
      9       0.9733      0.00000
     10       1.3844      0.00000
     11      -0.4066      0.00000
     12       0.4412      0.00000
     13      -1.4508      0.00000
     14       0.4184      0.00000
     15       0.5366      0.00000
     16      -0.6908      0.00000

 k-point  63 :       0.4286    0.1429   -0.2857
  band No.  band energies     occupation 
      1      -0.0657      0.00000
      2      -0.2237      0.00000
      3      -0.1071      0.00000
      4      -0.2934      0.00000
      5      -0.1114      0.00000
      6      -0.1387      0.00000
      7      -0.0060      0.00000
      8       0.0542      0.00000
      9       0.1292      0.00000
     10      -0.2465      0.00000
     11      -0.2413      0.00000
     12       0.2990      0.00000
     13       0.2390      0.00000
     14      -0.0292      0.00000
     15       0.1500      0.00000
     16      -0.2533      0.00000

 k-point  64 :       0.2857   -0.2857   -0.4286
  band No.  band energies     occupation 
      1      -0.1986      0.00000
      2      -0.2781      0.00000
      3      -0.8452      0.00000
      4       0.0931      0.00000
      5      -0.1073      0.00000
      6      -0.0998      0.00000
      7       1.0838      0.00000
      8       0.9088      0.00000
      9      -1.0132      0.00000
     10      -1.4455      0.00000
     11       0.3706      0.00000
     12      -0.5935      0.00000
     13       1.2783      0.00000
     14      -0.0316      0.00000
     15      -0.5166      0.00000
     16       1.0323      0.00000


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


    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0329: real time      0.0329
    STRESS:  cpu time      0.4975: real time      0.4975
    FORCOR:  cpu time      0.0328: real time      0.0328
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0324: real time      0.0324
    STRESS:  cpu time      0.4966: real time      0.4966
    FORCOR:  cpu time      0.0325: real time      0.0325
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0429: real time      0.0429
    STRESS:  cpu time      0.4963: real time      0.4963
    FORCOR:  cpu time      0.0352: real time      0.0352
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0325: real time      0.0325
    STRESS:  cpu time      0.4971: real time      0.4972
    FORCOR:  cpu time      0.0327: real time      0.0327
    OFIELD:  cpu time      0.0001: real time      0.0001

 INTERNAL STRAIN TENSOR  FOR ION    1  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
     0.25342  0.00000  0.00000
     0.00000  0.82025 -4.74362
     0.00000 -4.74362  0.82025


 POSITION                   FORCE-CONSTANT FOR ION    1 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      1.40250      1.36250      1.36250        -5.319923      0.000000      0.000000
      0.00000      0.00000      0.00000         5.319923     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


 BORN EFFECTIVE CHARGE FOR ION    1 DIRECTION 1 :  -2.083  -0.000  -0.000
                   rigid augmentation           :   0.815   0.000   0.000
                   ionic contribution           :   6.000   0.000   0.000
                   Berry contribution           :  -8.898  -0.000  -0.000


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


 Linear response progress:
  Degree of freedom:   2/  4
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


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



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


   POT+DIJ:  cpu time      0.6633: real time      0.6633
    HAMIL1:  cpu time      0.7863: real time      0.7863
    LRDIAG:  cpu time      0.0995: real time      0.0996
    LRDIIS:  cpu time      4.4291: real time      4.4293
    LRDIAG:  cpu time      0.0999: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time      6.0799: real time      6.0803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04983477
  -V(xc)+E(xc)   XCENC  =         0.00016881
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05763044
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10729639 eV

  energy without entropy =       -0.10729639


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


   POT+DIJ:  cpu time      0.6650: real time      0.6650
    HAMIL1:  cpu time      0.8033: real time      0.8033
    LRDIAG:  cpu time      0.0997: real time      0.0997
    LRDIIS:  cpu time      2.9704: real time      2.9705
    LRDIAG:  cpu time      0.0995: real time      0.0995
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.1741: real time      5.1744

 Broyden mixing:
  rms(total) = 0.79348E+00    rms(broyden)= 0.79343E+00
  rms(prec ) = 0.13626E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04983477
  -V(xc)+E(xc)   XCENC  =         0.00016881
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05521841
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10488437 eV

  energy without entropy =       -0.10488437


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


   POT+DIJ:  cpu time      0.6634: real time      0.6634
    HAMIL1:  cpu time      0.8018: real time      0.8018
    LRDIAG:  cpu time      0.0996: real time      0.0996
    LRDIIS:  cpu time      3.2954: real time      3.2955
    LRDIAG:  cpu time      0.0995: real time      0.0995
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.4954: real time      5.4957

 Broyden mixing:
  rms(total) = 0.39750E+00    rms(broyden)= 0.39750E+00
  rms(prec ) = 0.71641E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8232
  1.8232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05166929
  -V(xc)+E(xc)   XCENC  =         0.00017526
  PAW double counting   =         0.00102193       -0.00102232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05385209
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10534651 eV

  energy without entropy =       -0.10534651


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


   POT+DIJ:  cpu time      0.6630: real time      0.6631
    HAMIL1:  cpu time      0.8311: real time      0.8312
    LRDIAG:  cpu time      0.0997: real time      0.0997
    LRDIIS:  cpu time      3.4052: real time      3.4054
    LRDIAG:  cpu time      0.1242: real time      0.1242
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      5.6625: real time      5.6629

 Broyden mixing:
  rms(total) = 0.79371E-01    rms(broyden)= 0.79370E-01
  rms(prec ) = 0.14764E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8553
  1.2910  2.4197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05341642
  -V(xc)+E(xc)   XCENC  =         0.00018228
  PAW double counting   =         0.00294047       -0.00294143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05261338
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10584848 eV

  energy without entropy =       -0.10584848


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


   POT+DIJ:  cpu time      0.6700: real time      0.6700
    HAMIL1:  cpu time      0.8193: real time      0.8193
    LRDIAG:  cpu time      0.0996: real time      0.0996
    LRDIIS:  cpu time      3.4285: real time      3.4286
    LRDIAG:  cpu time      0.0996: real time      0.0996
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.6527: real time      5.6530

 Broyden mixing:
  rms(total) = 0.46667E-01    rms(broyden)= 0.46667E-01
  rms(prec ) = 0.51640E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7691
  2.5360  0.8380  1.9333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05338943
  -V(xc)+E(xc)   XCENC  =         0.00018267
  PAW double counting   =         0.00289418       -0.00289496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05268717
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10589470 eV

  energy without entropy =       -0.10589470


----------------------------------------- Iteration    5(   6)  ---------------------------------------


   POT+DIJ:  cpu time      0.6629: real time      0.6629
    HAMIL1:  cpu time      0.8021: real time      0.8022
    LRDIAG:  cpu time      0.0997: real time      0.0997
    LRDIIS:  cpu time      3.4437: real time      3.4438
    LRDIAG:  cpu time      0.0994: real time      0.0994
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.6435: real time      5.6437

 Broyden mixing:
  rms(total) = 0.25410E-01    rms(broyden)= 0.25410E-01
  rms(prec ) = 0.28549E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8574
  0.9765  1.5142  2.4695  2.4695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05331055
  -V(xc)+E(xc)   XCENC  =         0.00018245
  PAW double counting   =         0.00257618       -0.00257684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05275399
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10588275 eV

  energy without entropy =       -0.10588275


----------------------------------------- Iteration    5(   7)  ---------------------------------------


   POT+DIJ:  cpu time      0.6632: real time      0.6633
    HAMIL1:  cpu time      0.8025: real time      0.8026
    LRDIAG:  cpu time      0.0997: real time      0.0997
    LRDIIS:  cpu time      3.4059: real time      3.4060
    LRDIAG:  cpu time      0.0993: real time      0.0993
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      5.6119: real time      5.6122

 Broyden mixing:
  rms(total) = 0.15172E-02    rms(broyden)= 0.15172E-02
  rms(prec ) = 0.25495E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7119
  2.7215  2.4013  1.5262  0.8947  1.0159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05334715
  -V(xc)+E(xc)   XCENC  =         0.00018251
  PAW double counting   =         0.00227926       -0.00227985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05272059
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10588582 eV

  energy without entropy =       -0.10588582


----------------------------------------- Iteration    5(   8)  ---------------------------------------


   POT+DIJ:  cpu time      0.6676: real time      0.6676
    HAMIL1:  cpu time      0.8229: real time      0.8229
    LRDIAG:  cpu time      0.1084: real time      0.1084
    LRDIIS:  cpu time      3.5430: real time      3.5430
    LRDIAG:  cpu time      0.1198: real time      0.1198
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      5.7993: real time      5.7995

 Broyden mixing:
  rms(total) = 0.38014E-03    rms(broyden)= 0.38014E-03
  rms(prec ) = 0.76506E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8415
  2.8799  2.3174  2.3174  1.5803  1.0027  0.9514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05334391
  -V(xc)+E(xc)   XCENC  =         0.00018250
  PAW double counting   =         0.00226757       -0.00226816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05272388
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10588586 eV

  energy without entropy =       -0.10588586

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0004      0.00000
      2      -0.0000      0.00000
      3       0.0001      0.00000
      4      -0.0000      0.00000
      5       0.0000      0.00000
      6      -0.0001      0.00000
      7       0.0003      0.00000
      8       0.0004     -0.00000
      9       0.0005     -0.00000
     10       0.0002      0.00000
     11       0.0001      0.00000
     12       0.0002      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0002      0.00000
     16       0.0002      0.00000

 k-point   2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0301      0.00000
      2       0.0603      0.00000
      3      -0.2803      0.00000
      4       0.2722      0.00000
      5      -0.0162      0.00000
      6      -0.0094      0.00000
      7      -0.6345      0.00000
      8      -0.2008      0.00000
      9       0.5069      0.00000
     10       0.2389      0.00000
     11       0.1613      0.00000
     12      -0.1070      0.00000
     13       0.5069      0.00000
     14      -0.4039      0.00000
     15      -0.3538      0.00000
     16      -0.2358      0.00000

 k-point   3 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0293      0.00000
      2       0.2475      0.00000
      3      -0.2434      0.00000
      4      -0.0640      0.00000
      5       0.0111      0.00000
      6       0.0197      0.00000
      7       0.6752      0.00000
      8      -0.5806      0.00000
      9       0.2061      0.00000
     10      -0.1621      0.00000
     11      -0.5350      0.00000
     12      -0.5121      0.00000
     13       0.4796      0.00000
     14       0.2911      0.00000
     15       0.4116      0.00000
     16       0.1686      0.00000

 k-point   4 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.1128      0.00000
      2       0.2022      0.00000
      3       0.2431      0.00000
      4      -0.2802      0.00000
      5      -0.0501      0.00000
      6      -0.0136      0.00000
      7      -0.8142      0.00000
      8      -0.5931      0.00000
      9       0.4603      0.00000
     10       0.6925      0.00000
     11      -0.3350      0.00000
     12       1.5594      0.00000
     13       0.2916      0.00000
     14      -1.1017      0.00000
     15      -0.2975      0.00000
     16       0.2020      0.00000

 k-point   5 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.1128      0.00000
      2      -0.1229      0.00000
      3       0.1458      0.00000
      4      -0.2139      0.00000
      5       0.0220      0.00000
      6       0.0613      0.00000
      7       0.8206      0.00000
      8      -0.4757      0.00000
      9       0.6069      0.00000
     10      -0.6666      0.00000
     11      -1.5451      0.00000
     12       0.1180      0.00000
     13      -0.0432      0.00000
     14       0.2639      0.00000
     15       1.0840      0.00000
     16      -0.2262      0.00000

 k-point   6 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.2036      0.00000
      2       0.3096      0.00000
      3       0.4352      0.00000
      4      -0.4115      0.00000
      5      -0.0604      0.00000
      6       0.0255      0.00000
      7      -1.0706      0.00000
      8      -0.8758      0.00000
      9       0.4335      0.00000
     10       0.8779      0.00000
     11      -0.4016      0.00000
     12       1.9235      0.00000
     13       0.5040      0.00000
     14      -0.2023      0.00000
     15      -0.9618      0.00000
     16       0.3230      0.00000

 k-point   7 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.2052      0.00000
      2      -0.5401      0.00000
      3      -0.3214      0.00000
      4       0.4744      0.00000
      5       0.0250      0.00000
      6       0.0719      0.00000
      7       1.0448      0.00000
      8      -0.4094      0.00000
      9       0.8956      0.00000
     10      -0.8979      0.00000
     11      -1.8999      0.00000
     12       0.4764      0.00000
     13      -0.5130      0.00000
     14       0.0915      0.00000
     15      -0.2319      0.00000
     16       0.9140      0.00000

 k-point   8 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0004      0.00000
      2       0.0000      0.00000
      3       0.0001      0.00000
      4      -0.0000      0.00000
      5      -0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0003      0.00000
      8       0.0004      0.00000
      9       0.0003      0.00000
     10       0.0003      0.00000
     11       0.0001      0.00000
     12       0.0002      0.00000
     13       0.0001      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16       0.0001      0.00000

 k-point   9 :       0.0000    0.1429    0.1429
  band No.  band energies     occupation 
      1       0.0004      0.00000
      2       0.0001      0.00000
      3      -0.0000      0.00000
      4       0.0000      0.00000
      5      -0.0001      0.00000
      6       0.0000      0.00000
      7       0.0003      0.00000
      8       0.0003      0.00000
      9       0.0005      0.00000
     10       0.0003      0.00000
     11       0.0002      0.00000
     12       0.0002      0.00000
     13       0.0001      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16       0.0001      0.00000

 k-point  10 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0767      0.00000
      2       0.0040      0.00000
      3       0.1472      0.00000
      4       0.0237      0.00000
      5      -0.0529      0.00000
      6      -0.0324      0.00000
      7      -0.9877      0.00000
      8      -0.1960      0.00000
      9       0.6777      0.00000
     10       0.2950      0.00000
     11      -0.1328      0.00000
     12       0.2093      0.00000
     13       1.5388      0.00000
     14      -0.7610      0.00000
     15      -0.9160      0.00000
     16       0.0078      0.00000

 k-point  11 :       0.0000    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0762      0.00000
      2       0.0572      0.00000
      3      -0.0928      0.00000
      4      -0.1502      0.00000
      5       0.0541      0.00000
      6       0.0397      0.00000
      7       0.9817      0.00000
      8      -0.8488      0.00000
      9       0.3755      0.00000
     10      -0.2370      0.00000
     11       0.0165      0.00000
     12      -0.5033      0.00000
     13      -1.1037      0.00000
     14       0.6669      0.00000
     15       0.9520      0.00000
     16      -0.0633      0.00000

 k-point  12 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
      1       0.0351      0.00000
      2      -0.0087      0.00000
      3       0.3827      0.00000
      4      -0.3309      0.00000
      5      -0.0197      0.00000
      6       0.0003      0.00000
      7      -0.2698      0.00000
      8       0.5922      0.00000
      9      -0.6678      0.00000
     10       0.6818      0.00000
     11      -0.2098      0.00000
     12       0.8613      0.00000
     13      -0.7832      0.00000
     14      -0.4041      0.00000
     15       0.0772      0.00000
     16       0.8408      0.00000

 k-point  13 :       0.1429   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.0767      0.00000
      2       0.0118      0.00000
      3       0.1415      0.00000
      4       0.0194      0.00000
      5      -0.0524      0.00000
      6      -0.0316      0.00000
      7      -0.9550      0.00000
      8      -0.3696      0.00000
      9       0.8166      0.00000
     10       0.2840      0.00000
     11      -0.1198      0.00000
     12       0.6078      0.00000
     13       1.1083      0.00000
     14      -0.6786      0.00000
     15      -0.9479      0.00000
     16      -0.0352      0.00000

 k-point  14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.1613      0.00000
      2       0.3463      0.00000
      3       0.2491      0.00000
      4      -0.0755      0.00000
      5      -0.1454      0.00000
      6      -0.1202      0.00000
      7      -1.1934      0.00000
      8       0.4869      0.00000
      9      -0.3128      0.00000
     10       0.6052      0.00000
     11      -0.8513      0.00000
     12       1.5412      0.00000
     13       1.4612      0.00000
     14      -1.0580      0.00000
     15      -0.1581      0.00000
     16      -0.4088      0.00000

 k-point  15 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.1620      0.00000
      2      -0.4608      0.00000
      3      -0.2690      0.00000
      4       0.2040      0.00000
      5       0.2182      0.00000
      6       0.0595      0.00000
      7       1.1619      0.00000
      8      -0.7826      0.00000
      9       0.6567      0.00000
     10      -0.6202      0.00000
     11       0.6734      0.00000
     12      -1.6436      0.00000
     13      -1.0928      0.00000
     14       0.9422      0.00000
     15      -0.3351      0.00000
     16       0.9163      0.00000

 k-point  16 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
      1       0.1306      0.00000
      2       0.3462      0.00000
      3       0.5810      0.00000
      4      -0.7989      0.00000
      5      -0.0233      0.00000
      6       0.0136      0.00000
      7      -0.6133      0.00000
      8      -1.0831      0.00000
      9       0.7676      0.00000
     10       0.9492      0.00000
     11       1.6835      0.00000
     12      -1.2665      0.00000
     13      -0.5016      0.00000
     14      -0.0113      0.00000
     15       0.9710      0.00000
     16       0.0451      0.00000

 k-point  17 :       0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1613      0.00000
      2       0.3329      0.00000
      3       0.2568      0.00000
      4      -0.0512      0.00000
      5      -0.0480      0.00000
      6      -0.2354      0.00000
      7      -1.1823      0.00000
      8       0.8052      0.00000
      9      -0.6463      0.00000
     10       0.5901      0.00000
     11      -0.6305      0.00000
     12       1.6721      0.00000
     13       1.1231      0.00000
     14      -0.9267      0.00000
     15      -0.9702      0.00000
     16       0.2739      0.00000

 k-point  18 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.1714      0.00000
      2       0.3581      0.00000
      3       0.2654      0.00000
      4       0.0900      0.00000
      5      -0.0607      0.00000
      6      -0.1815      0.00000
      7      -1.2854      0.00000
      8       0.4719      0.00000
      9      -0.4860      0.00000
     10       0.6598      0.00000
     11      -0.6894      0.00000
     12       1.9749      0.00000
     13       0.6644      0.00000
     14      -1.4115      0.00000
     15      -0.5842      0.00000
     16       0.7131      0.00000

 k-point  19 :       0.0000   -0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.1727      0.00000
      2      -0.4367      0.00000
      3      -0.2742      0.00000
      4      -0.1126      0.00000
      5       0.0671      0.00000
      6       0.3034      0.00000
      7       1.2394      0.00000
      8      -0.6053      0.00000
      9       0.6788      0.00000
     10      -0.6870      0.00000
     11       0.4195      0.00000
     12      -1.6357      0.00000
     13      -0.6501      0.00000
     14       1.1054      0.00000
     15       0.8537      0.00000
     16      -0.7568      0.00000

 k-point  20 :       0.1429    0.0000   -0.4286
  band No.  band energies     occupation 
      1       0.2115      0.00000
      2       0.3923      0.00000
      3       0.5607      0.00000
      4      -0.0404      0.00000
      5       0.0132      0.00000
      6      -0.3455      0.00000
      7      -1.3514      0.00000
      8      -1.2350      0.00000
      9       0.9815      0.00000
     10       0.8506      0.00000
     11       2.2653      0.00000
     12      -1.6839      0.00000
     13       0.6823      0.00000
     14      -0.5151      0.00000
     15       0.8841      0.00000
     16      -1.4733      0.00000

 k-point  21 :       0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1714      0.00000
      2       0.3542      0.00000
      3       0.2617      0.00000
      4       0.0714      0.00000
      5      -0.0549      0.00000
      6      -0.1695      0.00000
      7      -1.2764      0.00000
      8       0.6445      0.00000
      9      -0.6660      0.00000
     10       0.6578      0.00000
     11      -0.3986      0.00000
     12       1.6748      0.00000
     13       0.6726      0.00000
     14      -1.0235      0.00000
     15      -0.9117      0.00000
     16       0.7247      0.00000

 k-point  22 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0861      0.00000
      2       0.1940      0.00000
      3       0.3384      0.00000
      4      -0.4143      0.00000
      5      -0.0369      0.00000
      6      -0.0018      0.00000
      7      -0.6397      0.00000
      8       0.3389      0.00000
      9      -0.3077      0.00000
     10       0.5444      0.00000
     11      -0.7370      0.00000
     12       1.5512      0.00000
     13       0.2187      0.00000
     14      -0.9037      0.00000
     15       0.1018      0.00000
     16       0.0313      0.00000

 k-point  23 :       0.0000   -0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0863      0.00000
      2      -0.5436      0.00000
      3      -0.1594      0.00000
      4       0.5706      0.00000
      5       0.0515      0.00000
      6       0.0023      0.00000
      7       0.6279      0.00000
      8      -0.4167      0.00000
      9       0.4107      0.00000
     10      -0.5329      0.00000
     11       0.3162      0.00000
     12      -1.2079      0.00000
     13      -0.0719      0.00000
     14       0.8481      0.00000
     15      -0.0547      0.00000
     16      -0.1055      0.00000

 k-point  24 :       0.1429    0.0000   -0.2857
  band No.  band energies     occupation 
      1       0.1895      0.00000
      2       0.5648      0.00000
      3       0.4523      0.00000
      4      -0.4843      0.00000
      5      -0.0206      0.00000
      6      -0.2251      0.00000
      7      -1.3504      0.00000
      8      -0.9289      0.00000
      9       1.0878      0.00000
     10       0.6174      0.00000
     11       2.1506      0.00000
     12      -0.3266      0.00000
     13      -0.2259      0.00000
     14       0.5151      0.00000
     15      -1.0192      0.00000
     16      -0.8685      0.00000

 k-point  25 :      -0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.0863      0.00000
      2       0.1491      0.00000
      3       0.2952      0.00000
      4      -0.3258      0.00000
      5      -0.0413      0.00000
      6       0.0003      0.00000
      7      -0.6503      0.00000
      8       0.4425      0.00000
      9      -0.4008      0.00000
     10       0.5275      0.00000
     11      -0.2938      0.00000
     12       0.0737      0.00000
     13       1.2533      0.00000
     14      -0.8986      0.00000
     15       0.0287      0.00000
     16       0.1288      0.00000

 k-point  26 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0002      0.00000
      2       0.1994      0.00000
      3      -0.1610      0.00000
      4      -0.0485      0.00000
      5       0.0016      0.00000
      6       0.0057      0.00000
      7       0.0456      0.00000
      8      -0.1008      0.00000
      9       0.0429      0.00000
     10       0.0798      0.00000
     11      -0.2311      0.00000
     12      -0.1414      0.00000
     13       0.3824      0.00000
     14      -0.0868      0.00000
     15       0.0451      0.00000
     16      -0.0918      0.00000

 k-point  27 :       0.0000   -0.1429    0.1429
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0000      0.00000
      3       0.0014      0.00000
      4      -0.0013      0.00000
      5       0.0000      0.00000
      6      -0.0001      0.00000
      7       0.0002      0.00000
      8       0.0003      0.00000
      9       0.0005      0.00000
     10       0.0002      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0002      0.00000
     14       0.0001      0.00000
     15       0.0002      0.00000
     16       0.0002      0.00000

 k-point  28 :      -0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.0004      0.00000
      2      -0.0000      0.00000
      3       0.0001      0.00000
      4       0.0000      0.00000
      5       0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0003      0.00000
      8       0.0003      0.00000
      9       0.0003      0.00000
     10       0.0003      0.00000
     11       0.0002      0.00000
     12       0.0001      0.00000
     13       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16       0.0000      0.00000

 k-point  29 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0000      0.00000
      3       0.0001      0.00000
      4      -0.0000      0.00000
      5      -0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0003      0.00000
      8       0.0003      0.00000
      9       0.0004      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0002      0.00000
     13       0.0002      0.00000
     14       0.0003      0.00000
     15       0.0002      0.00000
     16       0.0001      0.00000

 k-point  30 :       0.0000    0.2857    0.2857
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0001      0.00000
      3      -0.0000      0.00000
      4       0.0000      0.00000
      5      -0.0000      0.00000
      6       0.0000      0.00000
      7       0.0002      0.00000
      8       0.0003      0.00000
      9       0.0004      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0002      0.00000
     13       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16       0.0001      0.00000

 k-point  31 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0748      0.00000
      2       0.1064      0.00000
      3       0.0416      0.00000
      4       0.2303      0.00000
      5      -0.0573      0.00000
      6      -0.1580      0.00000
      7      -0.9999      0.00000
      8       0.6753      0.00000
      9      -0.0647      0.00000
     10       0.0409      0.00000
     11      -0.1343      0.00000
     12       0.6820      0.00000
     13       1.2984      0.00000
     14      -0.7810      0.00000
     15      -0.8496      0.00000
     16      -0.8616      0.00000

 k-point  32 :       0.0000    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0743      0.00000
      2      -0.1085      0.00000
      3      -0.1379      0.00000
      4      -0.1340      0.00000
      5       0.0303      0.00000
      6       0.1941      0.00000
      7       0.9768      0.00000
      8      -0.8424      0.00000
      9       0.2645      0.00000
     10      -0.1143      0.00000
     11       0.1806      0.00000
     12      -0.7608      0.00000
     13      -1.0907      0.00000
     14       0.6526      0.00000
     15       0.8444      0.00000
     16       0.8204      0.00000

 k-point  33 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
      1       0.0409      0.00000
      2       0.1371      0.00000
      3       0.6558      0.00000
      4      -0.7318      0.00000
      5      -0.0224      0.00000
      6       0.0016      0.00000
      7      -0.1297      0.00000
      8      -0.8048      0.00000
      9       0.5677      0.00000
     10       1.8243      0.00000
     11      -1.3474      0.00000
     12       0.2647      0.00000
     13      -1.0768      0.00000
     14       0.5742      0.00000
     15       0.6338      0.00000
     16       0.2427      0.00000

 k-point  34 :       0.1429   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.0748      0.00000
      2       0.0982      0.00000
      3       0.1246      0.00000
      4       0.1824      0.00000
      5      -0.0217      0.00000
      6      -0.2188      0.00000
      7      -0.9846      0.00000
      8       0.8471      0.00000
      9      -0.2613      0.00000
     10       0.1007      0.00000
     11      -0.2114      0.00000
     12       0.8537      0.00000
     13       1.1223      0.00000
     14      -0.6643      0.00000
     15      -0.9021      0.00000
     16      -0.9118      0.00000

 k-point  35 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0804      0.00000
      2       0.1571      0.00000
      3       0.0616      0.00000
      4       0.2570      0.00000
      5      -0.0462      0.00000
      6      -0.0647      0.00000
      7      -1.1850      0.00000
      8       0.6662      0.00000
      9      -0.1083      0.00000
     10       0.0530      0.00000
     11      -0.2355      0.00000
     12       0.9420      0.00000
     13       1.2035      0.00000
     14      -1.0366      0.00000
     15      -0.5995      0.00000
     16      -0.6198      0.00000

 k-point  36 :       0.0000   -0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0806      0.00000
      2      -0.1542      0.00000
      3      -0.1403      0.00000
      4      -0.1963      0.00000
      5       0.0384      0.00000
      6       0.1139      0.00000
      7       1.1359      0.00000
      8      -0.7737      0.00000
      9       0.2712      0.00000
     10      -0.1524      0.00000
     11       0.2660      0.00000
     12      -0.9690      0.00000
     13      -0.9991      0.00000
     14       0.8824      0.00000
     15       0.6307      0.00000
     16       0.5400      0.00000

 k-point  37 :       0.2857    0.0000   -0.4286
  band No.  band energies     occupation 
      1       0.1381      0.00000
      2       0.3738      0.00000
      3       0.6646      0.00000
      4      -0.4655      0.00000
      5      -0.0109      0.00000
      6      -0.1313      0.00000
      7      -0.9138      0.00000
      8      -0.9852      0.00000
      9       0.7277      0.00000
     10       1.9189      0.00000
     11      -0.2424      0.00000
     12       0.1270      0.00000
     13      -1.7266      0.00000
     14       0.3395      0.00000
     15       1.1334      0.00000
     16      -0.4886      0.00000

 k-point  38 :       0.2857   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.0807      0.00000
      2       0.1292      0.00000
      3       0.1293      0.00000
      4       0.1952      0.00000
      5      -0.0280      0.00000
      6      -0.0732      0.00000
      7      -1.1772      0.00000
      8       0.8079      0.00000
      9      -0.2675      0.00000
     10       0.1349      0.00000
     11      -0.3005      0.00000
     12       1.0594      0.00000
     13       1.0549      0.00000
     14      -0.8778      0.00000
     15      -0.7025      0.00000
     16      -0.6167      0.00000

 k-point  39 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0003      0.00000
      2       0.0253      0.00000
      3      -0.0425      0.00000
      4       0.0645      0.00000
      5       0.0028      0.00000
      6      -0.0294      0.00000
      7       0.0017      0.00000
      8      -0.1165      0.00000
      9       0.1194      0.00000
     10      -0.0664      0.00000
     11      -0.0466      0.00000
     12      -0.0717      0.00000
     13       0.2915      0.00000
     14      -0.1802      0.00000
     15       0.0938      0.00000
     16       0.0074      0.00000

 k-point  40 :       0.0000   -0.2857    0.2857
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4      -0.0000      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0002      0.00000
      8       0.0002      0.00000
      9       0.0004      0.00000
     10       0.0002      0.00000
     11       0.0002      0.00000
     12       0.0002      0.00000
     13       0.0002      0.00000
     14       0.0001      0.00000
     15       0.0002      0.00000
     16       0.0002      0.00000

 k-point  41 :       0.4286   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0000      0.00000
      3      -0.0000      0.00000
      4      -0.0000      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0002      0.00000
      8       0.0003      0.00000
      9       0.0003      0.00000
     10       0.0002      0.00000
     11       0.0002      0.00000
     12       0.0002      0.00000
     13       0.0001      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16       0.0004      0.00000

 k-point  42 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0001      0.00000
      3      -0.0000      0.00000
      4       0.0000      0.00000
      5      -0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0002      0.00000
      8       0.0003      0.00000
      9       0.0004      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0004      0.00000
     13       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16      -0.0044      0.00000

 k-point  43 :       0.0000    0.4286    0.4286
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0000      0.00000
      3      -0.0000      0.00000
      4       0.0000      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0001      0.00000
      8       0.0003      0.00000
      9       0.0004      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0003      0.00000
     13       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0003      0.00000
     16       0.0075      0.00000

 k-point  44 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.0003      0.00000
      2       0.0022      0.00000
      3      -0.0975      0.00000
      4       0.0999      0.00000
      5      -0.0038      0.00000
      6       0.0090      0.00000
      7       0.0102      0.00000
      8      -0.1873      0.00000
      9       0.1844      0.00000
     10      -0.0892      0.00000
     11       0.0774      0.00000
     12       0.0121      0.00000
     13       0.1544      0.00000
     14      -0.2131      0.00000
     15       0.0011      0.00000
     16       0.0122      0.00000

 k-point  45 :       0.0000   -0.4286    0.4286
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0000      0.00000
      3      -0.0000      0.00000
      4       0.0000      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0001      0.00000
      8       0.0002      0.00000
      9       0.0004      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0003      0.00000
     13       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0003      0.00000
     16       0.0002      0.00000

 k-point  46 :       0.1429   -0.4286   -0.4286
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0000      0.00000
      3      -0.0000      0.00000
      4       0.0000      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0001      0.00000
      8       0.0004      0.00000
      9       0.0003      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0003      0.00000
     13       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16       0.0003      0.00000

 k-point  47 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5       0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0003      0.00000
      8       0.0003      0.00000
      9       0.0003      0.00000
     10       0.0003      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0002      0.00000
     14       0.0003      0.00000
     15       0.0003      0.00000
     16       0.0002      0.00000

 k-point  48 :       0.1429    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.1528      0.00000
      2      -0.2406      0.00000
      3      -0.2932      0.00000
      4      -0.0165      0.00000
      5       0.1062      0.00000
      6       0.1796      0.00000
      7       1.5803      0.00000
      8       0.4904      0.00000
      9      -1.2332      0.00000
     10      -0.0012      0.00000
     11      -0.0194      0.00000
     12      -2.2517      0.00000
     13       0.5788      0.00000
     14      -0.4800      0.00000
     15       1.8172      0.00000
     16       1.8252      0.00000

 k-point  49 :       0.2857    0.1429    0.4286
  band No.  band energies     occupation 
      1       0.0009      0.00000
      2      -0.0046      0.00000
      3      -0.0907      0.00000
      4       0.0899      0.00000
      5       0.0016      0.00000
      6       0.0008      0.00000
      7      -0.0119      0.00000
      8       0.1019      0.00000
      9      -0.0922      0.00000
     10      -0.1175      0.00000
     11       0.2063      0.00000
     12      -0.0753      0.00000
     13      -0.0731      0.00000
     14       0.0283      0.00000
     15       0.0148      0.00000
     16       0.0352      0.00000

 k-point  50 :       0.1429    0.2857   -0.1429
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0001      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5       0.0000      0.00000
      6      -0.0001      0.00000
      7       0.0002      0.00000
      8       0.0003      0.00000
      9       0.0004      0.00000
     10       0.0002      0.00000
     11       0.0001      0.00000
     12       0.0003      0.00000
     13       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16       0.0002      0.00000

 k-point  51 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0796      0.00000
      2       0.3190      0.00000
      3      -0.1091      0.00000
      4       0.1979      0.00000
      5      -0.0324      0.00000
      6      -0.1508      0.00000
      7      -1.0742      0.00000
      8       1.3951      0.00000
      9      -0.8759      0.00000
     10       0.7968      0.00000
     11      -1.3432      0.00000
     12       0.7668      0.00000
     13       1.7993      0.00000
     14      -0.5178      0.00000
     15      -1.0445      0.00000
     16      -1.1415      0.00000

 k-point  52 :       0.1429   -0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.1699      0.00000
      2      -0.2923      0.00000
      3      -0.5746      0.00000
      4      -0.1043      0.00000
      5       0.1062      0.00000
      6       0.3700      0.00000
      7       1.4688      0.00000
      8       0.5961      0.00000
      9      -0.9259      0.00000
     10      -0.3488      0.00000
     11      -0.7170      0.00000
     12      -0.9654      0.00000
     13       0.0718      0.00000
     14       0.6451      0.00000
     15       0.6665      0.00000
     16       0.5633      0.00000

 k-point  53 :       0.2857    0.1429   -0.4286
  band No.  band energies     occupation 
      1       0.0964      0.00000
      2       0.1767      0.00000
      3       0.4372      0.00000
      4      -0.3205      0.00000
      5       0.0183      0.00000
      6      -0.1377      0.00000
      7      -0.6301      0.00000
      8      -0.2148      0.00000
      9       0.2052      0.00000
     10       0.6912      0.00000
     11       0.9357      0.00000
     12      -0.7106      0.00000
     13      -0.5969      0.00000
     14       0.3146      0.00000
     15      -0.4365      0.00000
     16       0.9162      0.00000

 k-point  54 :       0.1429    0.4286   -0.1429
  band No.  band energies     occupation 
      1      -0.0798      0.00000
      2      -0.2495      0.00000
      3      -0.0050      0.00000
      4      -0.2144      0.00000
      5       0.0142      0.00000
      6       0.2446      0.00000
      7       1.0072      0.00000
      8      -1.3037      0.00000
      9       0.8605      0.00000
     10      -0.8375      0.00000
     11       1.2863      0.00000
     12      -0.7217      0.00000
     13      -1.5654      0.00000
     14       0.2342      0.00000
     15       1.1243      0.00000
     16       1.1015      0.00000

 k-point  55 :       0.2857   -0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.1699      0.00000
      2       0.2107      0.00000
      3       0.5479      0.00000
      4       0.1653      0.00000
      5      -0.0971      0.00000
      6      -0.3205      0.00000
      7      -1.5072      0.00000
      8      -0.6692      0.00000
      9       1.0377      0.00000
     10       0.2807      0.00000
     11       0.7445      0.00000
     12       1.0007      0.00000
     13      -0.1047      0.00000
     14      -0.5079      0.00000
     15      -0.6894      0.00000
     16      -0.7376      0.00000

 k-point  56 :      -0.4286   -0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.0939      0.00000
      2      -0.1897      0.00000
      3      -0.3920      0.00000
      4       0.2630      0.00000
      5      -0.0263      0.00000
      6       0.1317      0.00000
      7       0.6856      0.00000
      8       0.3446      0.00000
      9      -0.3789      0.00000
     10      -0.6386      0.00000
     11      -0.8393      0.00000
     12       0.5494      0.00000
     13       0.4583      0.00000
     14      -0.2116      0.00000
     15       0.4734      0.00000
     16      -0.9174      0.00000

 k-point  57 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4      -0.0000      0.00000
      5      -0.0000      0.00000
      6       0.0000      0.00000
      7       0.0002      0.00000
      8       0.0003      0.00000
      9       0.0003      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0002      0.00000
     13       0.0003      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16       0.0003      0.00000

 k-point  58 :       0.1429   -0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0784      0.00000
      2      -0.0848      0.00000
      3      -0.3206      0.00000
      4      -0.1162      0.00000
      5       0.0597      0.00000
      6       0.1610      0.00000
      7       1.0267      0.00000
      8       0.4889      0.00000
      9      -1.0052      0.00000
     10       0.1137      0.00000
     11      -0.0054      0.00000
     12      -1.6522      0.00000
     13       0.5707      0.00000
     14       0.1598      0.00000
     15       0.4543      0.00000
     16       1.1232      0.00000

 k-point  59 :       0.4286    0.1429   -0.4286
  band No.  band energies     occupation 
      1       0.0008      0.00000
      2       0.0009      0.00000
      3       0.0476      0.00000
      4      -0.0597      0.00000
      5      -0.0074      0.00000
      6       0.0043      0.00000
      7       0.0157      0.00000
      8       0.1290      0.00000
      9      -0.1348      0.00000
     10      -0.0220      0.00000
     11       0.0500      0.00000
     12      -0.0510      0.00000
     13       0.0856      0.00000
     14      -0.1473      0.00000
     15       0.1413      0.00000
     16       0.0560      0.00000

 k-point  60 :       0.2857    0.4286   -0.1429
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4      -0.0000      0.00000
      5      -0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0002      0.00000
      8       0.0003      0.00000
      9       0.0004      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0003      0.00000
     13       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0003      0.00000
     16       0.0003      0.00000

 k-point  61 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.0000      0.00000
      2       0.0121      0.00000
      3      -0.0544      0.00000
      4       0.0906      0.00000
      5      -0.0384      0.00000
      6       0.0152      0.00000
      7      -0.0004      0.00000
      8      -0.1621      0.00000
      9       0.1530      0.00000
     10      -0.1032      0.00000
     11       0.0652      0.00000
     12       0.1171      0.00000
     13      -0.0795      0.00000
     14       0.0167      0.00000
     15      -0.0399      0.00000
     16      -0.0229      0.00000

 k-point  62 :       0.1429   -0.2857    0.4286
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4      -0.0000      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0002      0.00000
      8       0.0002      0.00000
      9       0.0004      0.00000
     10       0.0002      0.00000
     11       0.0002      0.00000
     12       0.0002      0.00000
     13       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16       0.0002      0.00000

 k-point  63 :       0.4286    0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.0971      0.00000
      2       0.1876      0.00000
      3       0.5726      0.00000
      4      -0.3054      0.00000
      5      -0.0087      0.00000
      6      -0.0231      0.00000
      7      -0.9049      0.00000
      8      -0.9215      0.00000
      9       0.9891      0.00000
     10       1.4106      0.00000
     11      -0.3861      0.00000
     12       0.5269      0.00000
     13      -1.3662      0.00000
     14       0.2270      0.00000
     15       0.5274      0.00000
     16      -0.8622      0.00000

 k-point  64 :       0.2857   -0.2857   -0.4286
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0000      0.00000
      3      -0.0000      0.00000
      4      -0.0000      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0002      0.00000
      8       0.0003      0.00000
      9       0.0003      0.00000
     10       0.0002      0.00000
     11       0.0003      0.00000
     12       0.0001      0.00000
     13       0.0003      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16       0.0002      0.00000

 k-point  65 :      -0.0000   -0.0000    0.1429
  band No.  band energies     occupation 
      1       0.0302      0.00000
      2      -0.2475      0.00000
      3       0.2436      0.00000
      4       0.0640      0.00000
      5      -0.0112      0.00000
      6      -0.0197      0.00000
      7      -0.6747      0.00000
      8       0.5813      0.00000
      9      -0.2051      0.00000
     10       0.1625      0.00000
     11       0.5353      0.00000
     12       0.5123      0.00000
     13      -0.4793      0.00000
     14      -0.2908      0.00000
     15      -0.4113      0.00000
     16      -0.1684      0.00000

 k-point  66 :       0.1429    0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0292      0.00000
      2      -0.0603      0.00000
      3       0.2804      0.00000
      4      -0.2722      0.00000
      5       0.0162      0.00000
      6       0.0093      0.00000
      7       0.6353      0.00000
      8       0.2015      0.00000
      9      -0.5060      0.00000
     10      -0.2384      0.00000
     11      -0.1610      0.00000
     12       0.1073      0.00000
     13      -0.5067      0.00000
     14       0.4044      0.00000
     15       0.3542      0.00000
     16       0.2359      0.00000

 k-point  67 :      -0.0000   -0.0000    0.2857
  band No.  band energies     occupation 
      1       0.1137      0.00000
      2       0.1229      0.00000
      3      -0.1454      0.00000
      4       0.2137      0.00000
      5      -0.0221      0.00000
      6      -0.0612      0.00000
      7      -0.8201      0.00000
      8       0.4764      0.00000
      9      -0.6059      0.00000
     10       0.6669      0.00000
     11       1.5454      0.00000
     12      -0.1176      0.00000
     13       0.0437      0.00000
     14      -0.2636      0.00000
     15      -1.0837      0.00000
     16       0.2265      0.00000

 k-point  68 :       0.2857    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.1119      0.00000
      2      -0.2022      0.00000
      3      -0.2430      0.00000
      4       0.2803      0.00000
      5       0.0501      0.00000
      6       0.0135      0.00000
      7       0.8147      0.00000
      8       0.5938      0.00000
      9      -0.4595      0.00000
     10      -0.6921      0.00000
     11       0.3353      0.00000
     12      -1.5592      0.00000
     13      -0.2910      0.00000
     14       1.1021      0.00000
     15       0.2979      0.00000
     16      -0.2020      0.00000

 k-point  69 :      -0.0000   -0.0000    0.4286
  band No.  band energies     occupation 
      1       0.2062      0.00000
      2       0.5402      0.00000
      3       0.3214      0.00000
      4      -0.4744      0.00000
      5      -0.0252      0.00000
      6      -0.0719      0.00000
      7      -1.0445      0.00000
      8       0.4101      0.00000
      9      -0.8947      0.00000
     10       0.8982      0.00000
     11       1.9001      0.00000
     12      -0.4761      0.00000
     13       0.5134      0.00000
     14      -0.0911      0.00000
     15       0.2323      0.00000
     16      -0.9136      0.00000

 k-point  70 :       0.4286    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.2027      0.00000
      2      -0.3096      0.00000
      3      -0.4352      0.00000
      4       0.4116      0.00000
      5       0.0605      0.00000
      6      -0.0255      0.00000
      7       1.0711      0.00000
      8       0.8764      0.00000
      9      -0.4327      0.00000
     10      -0.8775      0.00000
     11       0.4018      0.00000
     12      -1.9232      0.00000
     13      -0.5034      0.00000
     14       0.2025      0.00000
     15       0.9623      0.00000
     16      -0.3225      0.00000

 k-point  71 :       0.1429    0.0000    0.1429
  band No.  band energies     occupation 
      1       0.0004      0.00000
      2      -0.0000      0.00000
      3       0.0002      0.00000
      4      -0.0001      0.00000
      5       0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0003      0.00000
      8       0.0004      0.00000
      9       0.0003      0.00000
     10       0.0003      0.00000
     11       0.0001      0.00000
     12       0.0002      0.00000
     13       0.0001      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16       0.0001      0.00000

 k-point  72 :       0.1429    0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.0771      0.00000
      2      -0.0257      0.00000
      3       0.1144      0.00000
      4       0.0958      0.00000
      5      -0.0554      0.00000
      6      -0.0378      0.00000
      7      -0.9446      0.00000
      8       0.1364      0.00000
      9       0.2993      0.00000
     10       0.2342      0.00000
     11      -0.0136      0.00000
     12       0.8616      0.00000
     13       0.7147      0.00000
     14      -0.5833      0.00000
     15      -0.9815      0.00000
     16       0.0201      0.00000

 k-point  73 :       0.2857    0.1429    0.2857
  band No.  band energies     occupation 
      1      -0.0338      0.00000
      2      -0.0526      0.00000
      3      -0.4348      0.00000
      4       0.4576      0.00000
      5       0.0179      0.00000
      6      -0.0084      0.00000
      7       0.2441      0.00000
      8       0.3373      0.00000
      9      -0.2324      0.00000
     10      -0.7280      0.00000
     11       0.3139      0.00000
     12      -0.9490      0.00000
     13       0.7629      0.00000
     14       0.4169      0.00000
     15      -0.0805      0.00000
     16      -0.7419      0.00000

 k-point  74 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0762      0.00000
      2       0.0257      0.00000
      3      -0.1143      0.00000
      4      -0.0959      0.00000
      5       0.0553      0.00000
      6       0.0377      0.00000
      7       0.9451      0.00000
      8      -0.1358      0.00000
      9      -0.2985      0.00000
     10      -0.2338      0.00000
     11       0.0138      0.00000
     12      -0.8613      0.00000
     13      -0.7143      0.00000
     14       0.5837      0.00000
     15       0.9819      0.00000
     16      -0.0198      0.00000

 k-point  75 :       0.2857    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0758      0.00000
      2      -0.0039      0.00000
      3      -0.1471      0.00000
      4      -0.0237      0.00000
      5       0.0529      0.00000
      6       0.0324      0.00000
      7       0.9883      0.00000
      8       0.1966      0.00000
      9      -0.6770      0.00000
     10      -0.2945      0.00000
     11       0.1331      0.00000
     12      -0.2090      0.00000
     13      -1.5385      0.00000
     14       0.7615      0.00000
     15       0.9165      0.00000
     16      -0.0077      0.00000

 k-point  76 :      -0.0000    0.1429    0.2857
  band No.  band energies     occupation 
      1       0.0771      0.00000
      2      -0.0571      0.00000
      3       0.0928      0.00000
      4       0.1502      0.00000
      5      -0.0542      0.00000
      6      -0.0397      0.00000
      7      -0.9812      0.00000
      8       0.8494      0.00000
      9      -0.3746      0.00000
     10       0.2374      0.00000
     11      -0.0161      0.00000
     12       0.5035      0.00000
     13       1.1040      0.00000
     14      -0.6665      0.00000
     15      -0.9516      0.00000
     16       0.0636      0.00000

 k-point  77 :      -0.1429    0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.0342      0.00000
      2       0.0087      0.00000
      3      -0.3822      0.00000
      4       0.3306      0.00000
      5       0.0196      0.00000
      6      -0.0004      0.00000
      7       0.2703      0.00000
      8      -0.5915      0.00000
      9       0.6687      0.00000
     10      -0.6814      0.00000
     11       0.2100      0.00000
     12      -0.8609      0.00000
     13       0.7837      0.00000
     14       0.4044      0.00000
     15      -0.0768      0.00000
     16      -0.8405      0.00000

 k-point  78 :       0.1429    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0758      0.00000
      2      -0.0117      0.00000
      3      -0.1415      0.00000
      4      -0.0194      0.00000
      5       0.0523      0.00000
      6       0.0316      0.00000
      7       0.9555      0.00000
      8       0.3702      0.00000
      9      -0.8158      0.00000
     10      -0.2835      0.00000
     11       0.1201      0.00000
     12      -0.6074      0.00000
     13      -1.1080      0.00000
     14       0.6790      0.00000
     15       0.9483      0.00000
     16       0.0353      0.00000

 k-point  79 :       0.2857    0.0000    0.1429
  band No.  band energies     occupation 
      1       0.0347      0.00000
      2       0.0527      0.00000
      3       0.4349      0.00000
      4      -0.4576      0.00000
      5      -0.0179      0.00000
      6       0.0083      0.00000
      7      -0.2435      0.00000
      8      -0.3367      0.00000
      9       0.2331      0.00000
     10       0.7285      0.00000
     11      -0.3136      0.00000
     12       0.9493      0.00000
     13      -0.7625      0.00000
     14      -0.4164      0.00000
     15       0.0810      0.00000
     16       0.7420      0.00000

 k-point  80 :       0.1429    0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.1630      0.00000
      2       0.4146      0.00000
      3       0.2802      0.00000
      4      -0.1517      0.00000
      5      -0.1037      0.00000
      6      -0.1906      0.00000
      7      -1.1497      0.00000
      8       1.1522      0.00000
      9      -1.0413      0.00000
     10       0.6097      0.00000
     11      -0.4712      0.00000
     12       1.8177      0.00000
     13       0.7237      0.00000
     14      -0.8077      0.00000
     15      -0.9029      0.00000
     16       0.1945      0.00000

 k-point  81 :       0.4286    0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.1281      0.00000
      2      -0.2186      0.00000
      3      -0.5831      0.00000
      4       0.6609      0.00000
      5      -0.0202      0.00000
      6       0.0357      0.00000
      7       0.6346      0.00000
      8       1.1036      0.00000
      9      -0.8183      0.00000
     10      -0.9187      0.00000
     11      -1.7247      0.00000
     12       1.2757      0.00000
     13       0.4347      0.00000
     14      -0.0035      0.00000
     15      -0.2078      0.00000
     16      -0.6918      0.00000

 k-point  82 :       0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.1621      0.00000
      2      -0.4146      0.00000
      3      -0.2801      0.00000
      4       0.1517      0.00000
      5       0.1037      0.00000
      6       0.1906      0.00000
      7       1.1501      0.00000
      8      -1.1515      0.00000
      9       1.0420      0.00000
     10      -0.6093      0.00000
     11       0.4715      0.00000
     12      -1.8174      0.00000
     13      -0.7232      0.00000
     14       0.8080      0.00000
     15       0.9033      0.00000
     16      -0.1942      0.00000

 k-point  83 :       0.4286    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.1604      0.00000
      2      -0.3463      0.00000
      3      -0.2491      0.00000
      4       0.0755      0.00000
      5       0.1454      0.00000
      6       0.1202      0.00000
      7       1.1939      0.00000
      8      -0.4863      0.00000
      9       0.3135      0.00000
     10      -0.6048      0.00000
     11       0.8516      0.00000
     12      -1.5410      0.00000
     13      -1.4607      0.00000
     14       1.0585      0.00000
     15       0.1583      0.00000
     16       0.4092      0.00000

 k-point  84 :      -0.0000    0.1429    0.4286
  band No.  band energies     occupation 
      1       0.1629      0.00000
      2       0.4608      0.00000
      3       0.2691      0.00000
      4      -0.2040      0.00000
      5      -0.2183      0.00000
      6      -0.0595      0.00000
      7      -1.1615      0.00000
      8       0.7831      0.00000
      9      -0.6558      0.00000
     10       0.6206      0.00000
     11      -0.6730      0.00000
     12       1.6439      0.00000
     13       1.0933      0.00000
     14      -0.9418      0.00000
     15       0.3357      0.00000
     16      -0.9161      0.00000

 k-point  85 :      -0.1429    0.2857   -0.1429
  band No.  band energies     occupation 
      1      -0.1296      0.00000
      2      -0.3461      0.00000
      3      -0.5809      0.00000
      4       0.7990      0.00000
      5       0.0232      0.00000
      6      -0.0136      0.00000
      7       0.6136      0.00000
      8       1.0838      0.00000
      9      -0.7669      0.00000
     10      -0.9489      0.00000
     11      -1.6832      0.00000
     12       1.2668      0.00000
     13       0.5021      0.00000
     14       0.0116      0.00000
     15      -0.9706      0.00000
     16      -0.0447      0.00000

 k-point  86 :       0.2857    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.1604      0.00000
      2      -0.3329      0.00000
      3      -0.2568      0.00000
      4       0.0512      0.00000
      5       0.0480      0.00000
      6       0.2354      0.00000
      7       1.1828      0.00000
      8      -0.8045      0.00000
      9       0.6469      0.00000
     10      -0.5897      0.00000
     11       0.6307      0.00000
     12      -1.6718      0.00000
     13      -1.1225      0.00000
     14       0.9271      0.00000
     15       0.9707      0.00000
     16      -0.2737      0.00000

 k-point  87 :       0.4286    0.0000    0.1429
  band No.  band energies     occupation 
      1       0.1290      0.00000
      2       0.2186      0.00000
      3       0.5831      0.00000
      4      -0.6608      0.00000
      5       0.0202      0.00000
      6      -0.0357      0.00000
      7      -0.6341      0.00000
      8      -1.1030      0.00000
      9       0.8190      0.00000
     10       0.9191      0.00000
     11       1.7250      0.00000
     12      -1.2754      0.00000
     13      -0.4343      0.00000
     14       0.0041      0.00000
     15       0.2080      0.00000
     16       0.6924      0.00000

 k-point  88 :       0.1429    0.1429    0.5714
  band No.  band energies     occupation 
      1       0.1738      0.00000
      2       0.4250      0.00000
      3       0.2752      0.00000
      4       0.0868      0.00000
      5      -0.0614      0.00000
      6      -0.2787      0.00000
      7      -1.2331      0.00000
      8       0.7927      0.00000
      9      -0.8722      0.00000
     10       0.6895      0.00000
     11      -0.1545      0.00000
     12       1.3580      0.00000
     13       0.6549      0.00000
     14      -0.7095      0.00000
     15      -1.1833      0.00000
     16       0.7623      0.00000

 k-point  89 :      -0.4286   -0.5714   -0.4286
  band No.  band energies     occupation 
      1      -0.2082      0.00000
      2      -0.3010      0.00000
      3      -0.5579      0.00000
      4       0.0837      0.00000
      5      -0.0278      0.00000
      6       0.2133      0.00000
      7       1.3889      0.00000
      8       1.1992      0.00000
      9      -0.9949      0.00000
     10      -0.8208      0.00000
     11      -2.2803      0.00000
     12       1.6400      0.00000
     13      -0.7033      0.00000
     14       0.4326      0.00000
     15      -0.8248      0.00000
     16       1.5058      0.00000

 k-point  90 :       0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.1728      0.00000
      2      -0.4249      0.00000
      3      -0.2751      0.00000
      4      -0.0868      0.00000
      5       0.0613      0.00000
      6       0.2787      0.00000
      7       1.2335      0.00000
      8      -0.7919      0.00000
      9       0.8729      0.00000
     10      -0.6892      0.00000
     11       0.1548      0.00000
     12      -1.3576      0.00000
     13      -0.6544      0.00000
     14       0.7098      0.00000
     15       1.1837      0.00000
     16      -0.7620      0.00000

 k-point  91 :      -0.4286   -0.4286   -0.5714
  band No.  band energies     occupation 
      1      -0.1704      0.00000
      2      -0.3581      0.00000
      3      -0.2654      0.00000
      4      -0.0900      0.00000
      5       0.0606      0.00000
      6       0.1815      0.00000
      7       1.2858      0.00000
      8      -0.4713      0.00000
      9       0.4867      0.00000
     10      -0.6593      0.00000
     11       0.6896      0.00000
     12      -1.9747      0.00000
     13      -0.6638      0.00000
     14       1.4118      0.00000
     15       0.5846      0.00000
     16      -0.7128      0.00000

 k-point  92 :      -0.0000    0.1429   -0.4286
  band No.  band energies     occupation 
      1       0.1737      0.00000
      2       0.4368      0.00000
      3       0.2743      0.00000
      4       0.1125      0.00000
      5      -0.0671      0.00000
      6      -0.3035      0.00000
      7      -1.2390      0.00000
      8       0.6059      0.00000
      9      -0.6779      0.00000
     10       0.6874      0.00000
     11      -0.4192      0.00000
     12       1.6359      0.00000
     13       0.6506      0.00000
     14      -1.1051      0.00000
     15      -0.8533      0.00000
     16       0.7572      0.00000

 k-point  93 :      -0.1429   -0.5714   -0.1429
  band No.  band energies     occupation 
      1      -0.2105      0.00000
      2      -0.3922      0.00000
      3      -0.5607      0.00000
      4       0.0404      0.00000
      5      -0.0132      0.00000
      6       0.3455      0.00000
      7       1.3518      0.00000
      8       1.2357      0.00000
      9      -0.9808      0.00000
     10      -0.8502      0.00000
     11      -2.2650      0.00000
     12       1.6842      0.00000
     13      -0.6818      0.00000
     14       0.5154      0.00000
     15      -0.8838      0.00000
     16       1.4737      0.00000

 k-point  94 :       0.4286    0.5714    0.5714
  band No.  band energies     occupation 
      1      -0.1705      0.00000
      2      -0.3542      0.00000
      3      -0.2617      0.00000
      4      -0.0714      0.00000
      5       0.0550      0.00000
      6       0.1696      0.00000
      7       1.2769      0.00000
      8      -0.6439      0.00000
      9       0.6666      0.00000
     10      -0.6574      0.00000
     11       0.3988      0.00000
     12      -1.6745      0.00000
     13      -0.6720      0.00000
     14       1.0239      0.00000
     15       0.9121      0.00000
     16      -0.7245      0.00000

 k-point  95 :      -0.4286    0.0000    0.1429
  band No.  band energies     occupation 
      1       0.2092      0.00000
      2       0.3010      0.00000
      3       0.5579      0.00000
      4      -0.0837      0.00000
      5       0.0277      0.00000
      6      -0.2133      0.00000
      7      -1.3884      0.00000
      8      -1.1986      0.00000
      9       0.9956      0.00000
     10       0.8212      0.00000
     11       2.2805      0.00000
     12      -1.6398      0.00000
     13       0.7039      0.00000
     14      -0.4322      0.00000
     15       0.8253      0.00000
     16      -1.5055      0.00000

 k-point  96 :       0.1429    0.1429    0.4286
  band No.  band energies     occupation 
      1       0.0874      0.00000
      2       0.4723      0.00000
      3      -0.0215      0.00000
      4      -0.3188      0.00000
      5      -0.0551      0.00000
      6      -0.0001      0.00000
      7      -0.6396      0.00000
      8       0.5266      0.00000
      9      -0.5080      0.00000
     10       0.5191      0.00000
     11       0.0747      0.00000
     12       0.9179      0.00000
     13      -0.0325      0.00000
     14      -0.8400      0.00000
     15      -0.0189      0.00000
     16       0.2060      0.00000

 k-point  97 :      -0.2857   -0.4286   -0.2857
  band No.  band energies     occupation 
      1      -0.1876      0.00000
      2      -0.3147      0.00000
      3      -0.4875      0.00000
      4       0.2836      0.00000
      5       0.0104      0.00000
      6       0.2223      0.00000
      7       1.3738      0.00000
      8       0.9044      0.00000
      9      -1.0963      0.00000
     10      -0.6112      0.00000
     11      -2.1534      0.00000
     12       1.6353      0.00000
     13      -1.1472      0.00000
     14      -0.4641      0.00000
     15       1.0458      0.00000
     16       0.8462      0.00000

 k-point  98 :       0.1429   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0865      0.00000
      2      -0.4722      0.00000
      3       0.0216      0.00000
      4       0.3188      0.00000
      5       0.0551      0.00000
      6       0.0001      0.00000
      7       0.6400      0.00000
      8      -0.5259      0.00000
      9       0.5088      0.00000
     10      -0.5187      0.00000
     11      -0.0744      0.00000
     12      -0.9175      0.00000
     13       0.0328      0.00000
     14       0.8404      0.00000
     15       0.0193      0.00000
     16      -0.2056      0.00000

 k-point  99 :      -0.2857   -0.2857   -0.4286
  band No.  band energies     occupation 
      1      -0.0852      0.00000
      2      -0.1940      0.00000
      3      -0.3384      0.00000
      4       0.4144      0.00000
      5       0.0368      0.00000
      6       0.0018      0.00000
      7       0.6402      0.00000
      8      -0.3383      0.00000
      9       0.3084      0.00000
     10      -0.5440      0.00000
     11       0.7372      0.00000
     12      -1.5509      0.00000
     13      -0.2181      0.00000
     14       0.9041      0.00000
     15      -0.1016      0.00000
     16      -0.0309      0.00000

 k-point 100 :      -0.0000    0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.0873      0.00000
      2       0.5437      0.00000
      3       0.1595      0.00000
      4      -0.5706      0.00000
      5      -0.0515      0.00000
      6      -0.0024      0.00000
      7      -0.6275      0.00000
      8       0.4173      0.00000
      9      -0.4098      0.00000
     10       0.5333      0.00000
     11      -0.3158      0.00000
     12       1.2081      0.00000
     13       0.0724      0.00000
     14      -0.8478      0.00000
     15       0.0550      0.00000
     16       0.1059      0.00000

 k-point 101 :      -0.1429   -0.4286   -0.1429
  band No.  band energies     occupation 
      1      -0.1886      0.00000
      2      -0.5647      0.00000
      3      -0.4523      0.00000
      4       0.4844      0.00000
      5       0.0205      0.00000
      6       0.2250      0.00000
      7       1.3508      0.00000
      8       0.9296      0.00000
      9      -1.0870      0.00000
     10      -0.6170      0.00000
     11      -2.1502      0.00000
     12       0.3270      0.00000
     13       0.2262      0.00000
     14      -0.5147      0.00000
     15       1.0195      0.00000
     16       0.8689      0.00000

 k-point 102 :      -0.4286   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.0854      0.00000
      2      -0.1491      0.00000
      3      -0.2952      0.00000
      4       0.3259      0.00000
      5       0.0413      0.00000
      6      -0.0003      0.00000
      7       0.6508      0.00000
      8      -0.4418      0.00000
      9       0.4014      0.00000
     10      -0.5270      0.00000
     11       0.2941      0.00000
     12      -0.0732      0.00000
     13      -1.2531      0.00000
     14       0.8990      0.00000
     15      -0.0284      0.00000
     16      -0.1284      0.00000

 k-point 103 :      -0.2857    0.0000    0.1429
  band No.  band energies     occupation 
      1       0.1885      0.00000
      2       0.3147      0.00000
      3       0.4876      0.00000
      4      -0.2835      0.00000
      5      -0.0104      0.00000
      6      -0.2223      0.00000
      7      -1.3733      0.00000
      8      -0.9038      0.00000
      9       1.0970      0.00000
     10       0.6116      0.00000
     11       2.1536      0.00000
     12      -1.6351      0.00000
     13       1.1478      0.00000
     14       0.4646      0.00000
     15      -1.0456      0.00000
     16      -0.8458      0.00000

 k-point 104 :       0.1429   -0.0000   -0.1429
  band No.  band energies     occupation 
      1       0.1050      0.00000
      2      -0.3300      0.00000
      3       0.4043      0.00000
      4       0.1629      0.00000
      5      -0.0239      0.00000
      6      -0.0893      0.00000
      7      -1.3637      0.00000
      8      -0.4366      0.00000
      9       1.0719      0.00000
     10       0.2425      0.00000
     11       1.1550      0.00000
     12      -1.1146      0.00000
     13       1.7657      0.00000
     14      -0.0921      0.00000
     15      -1.5547      0.00000
     16      -1.0386      0.00000

 k-point 105 :       0.1429    0.1429    0.2857
  band No.  band energies     occupation 
      1       0.0007      0.00000
      2      -0.1994      0.00000
      3       0.1611      0.00000
      4       0.0485      0.00000
      5      -0.0017      0.00000
      6      -0.0057      0.00000
      7      -0.0451      0.00000
      8       0.1016      0.00000
      9      -0.0421      0.00000
     10      -0.0794      0.00000
     11       0.2315      0.00000
     12       0.1417      0.00000
     13      -0.3821      0.00000
     14       0.0871      0.00000
     15      -0.0448      0.00000
     16       0.0920      0.00000

 k-point 106 :      -0.1429   -0.2857   -0.1429
  band No.  band energies     occupation 
      1      -0.1041      0.00000
      2       0.3300      0.00000
      3      -0.4042      0.00000
      4      -0.1629      0.00000
      5       0.0238      0.00000
      6       0.0893      0.00000
      7       1.3643      0.00000
      8       0.4373      0.00000
      9      -1.0711      0.00000
     10      -0.2420      0.00000
     11      -1.1546      0.00000
     12       1.1148      0.00000
     13      -1.7654      0.00000
     14       0.0924      0.00000
     15       1.5551      0.00000
     16       1.0388      0.00000

 k-point 107 :       0.2857    0.0000    0.2857
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0000      0.00000
      3       0.0009      0.00000
      4      -0.0009      0.00000
      5      -0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0002      0.00000
      8       0.0003      0.00000
      9       0.0004      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0002      0.00000
     13       0.0002      0.00000
     14       0.0003      0.00000
     15       0.0002      0.00000
     16       0.0001      0.00000

 k-point 108 :       0.2857    0.2857   -0.1429
  band No.  band energies     occupation 
      1       0.0753      0.00000
      2       0.0974      0.00000
      3       0.2176      0.00000
      4       0.0881      0.00000
      5      -0.1229      0.00000
      6      -0.1225      0.00000
      7      -0.9534      0.00000
      8       1.0176      0.00000
      9      -0.4706      0.00000
     10       0.1765      0.00000
     11      -0.2555      0.00000
     12       0.9136      0.00000
     13       0.9254      0.00000
     14      -0.5293      0.00000
     15      -0.8930      0.00000
     16      -0.8696      0.00000

 k-point 109 :       0.4286    0.1429    0.4286
  band No.  band energies     occupation 
      1      -0.0394      0.00000
      2      -0.1272      0.00000
      3      -0.6345      0.00000
      4       0.6758      0.00000
      5      -0.0072      0.00000
      6       0.0442      0.00000
      7       0.1384      0.00000
      8       0.8041      0.00000
      9      -0.5722      0.00000
     10      -1.8101      0.00000
     11       1.3787      0.00000
     12      -0.3557      0.00000
     13       1.0456      0.00000
     14      -0.5617      0.00000
     15      -0.5754      0.00000
     16      -0.1513      0.00000

 k-point 110 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.0744      0.00000
      2      -0.0973      0.00000
      3      -0.2175      0.00000
      4      -0.0881      0.00000
      5       0.1228      0.00000
      6       0.1225      0.00000
      7       0.9538      0.00000
      8      -1.0169      0.00000
      9       0.4713      0.00000
     10      -0.1762      0.00000
     11       0.2559      0.00000
     12      -0.9131      0.00000
     13      -0.9250      0.00000
     14       0.5298      0.00000
     15       0.8934      0.00000
     16       0.8701      0.00000

 k-point 111 :       0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.0738      0.00000
      2      -0.1063      0.00000
      3      -0.0415      0.00000
      4      -0.2303      0.00000
      5       0.0573      0.00000
      6       0.1580      0.00000
      7       1.0004      0.00000
      8      -0.6747      0.00000
      9       0.0654      0.00000
     10      -0.0406      0.00000
     11       0.1347      0.00000
     12      -0.6816      0.00000
     13      -1.2980      0.00000
     14       0.7816      0.00000
     15       0.8501      0.00000
     16       0.8620      0.00000

 k-point 112 :      -0.0000    0.2857    0.4286
  band No.  band energies     occupation 
      1       0.0753      0.00000
      2       0.1086      0.00000
      3       0.1378      0.00000
      4       0.1340      0.00000
      5      -0.0303      0.00000
      6      -0.1941      0.00000
      7      -0.9765      0.00000
      8       0.8430      0.00000
      9      -0.2637      0.00000
     10       0.1146      0.00000
     11      -0.1802      0.00000
     12       0.7612      0.00000
     13       1.0911      0.00000
     14      -0.6521      0.00000
     15      -0.8439      0.00000
     16      -0.8200      0.00000

 k-point 113 :      -0.2857    0.1429   -0.2857
  band No.  band energies     occupation 
      1      -0.0400      0.00000
      2      -0.1370      0.00000
      3      -0.6557      0.00000
      4       0.7319      0.00000
      5       0.0224      0.00000
      6      -0.0017      0.00000
      7       0.1301      0.00000
      8       0.8055      0.00000
      9      -0.5670      0.00000
     10      -1.8241      0.00000
     11       1.3477      0.00000
     12      -0.2641      0.00000
     13       1.0772      0.00000
     14      -0.5738      0.00000
     15      -0.6334      0.00000
     16      -0.2423      0.00000

 k-point 114 :       0.1429    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0738      0.00000
      2      -0.0981      0.00000
      3      -0.1247      0.00000
      4      -0.1824      0.00000
      5       0.0217      0.00000
      6       0.2188      0.00000
      7       0.9850      0.00000
      8      -0.8464      0.00000
      9       0.2619      0.00000
     10      -0.1004      0.00000
     11       0.2119      0.00000
     12      -0.8532      0.00000
     13      -1.1219      0.00000
     14       0.6648      0.00000
     15       0.9027      0.00000
     16       0.9122      0.00000

 k-point 115 :       0.4286    0.0000    0.2857
  band No.  band energies     occupation 
      1       0.0404      0.00000
      2       0.1273      0.00000
      3       0.6345      0.00000
      4      -0.6758      0.00000
      5       0.0071      0.00000
      6      -0.0443      0.00000
      7      -0.1379      0.00000
      8      -0.8035      0.00000
      9       0.5728      0.00000
     10       1.8103      0.00000
     11      -1.3783      0.00000
     12       0.3561      0.00000
     13      -1.0453      0.00000
     14       0.5623      0.00000
     15       0.5759      0.00000
     16       0.1517      0.00000

 k-point 116 :       0.2857    0.2857    0.7143
  band No.  band energies     occupation 
      1       0.0819      0.00000
      2       0.1222      0.00000
      3       0.2118      0.00000
      4       0.1320      0.00000
      5      -0.0181      0.00000
      6      -0.1221      0.00000
      7      -1.1247      0.00000
      8       0.9167      0.00000
      9      -0.4333      0.00000
     10       0.2363      0.00000
     11      -0.3274      0.00000
     12       1.0632      0.00000
     13       0.8597      0.00000
     14      -0.7115      0.00000
     15      -0.7323      0.00000
     16      -0.5407      0.00000

 k-point 117 :      -0.4286   -0.7143   -0.4286
  band No.  band energies     occupation 
      1      -0.1362      0.00000
      2      -0.3493      0.00000
      3      -0.6533      0.00000
      4       0.4667      0.00000
      5       0.0002      0.00000
      6       0.0908      0.00000
      7       0.9559      0.00000
      8       0.9523      0.00000
      9      -0.7301      0.00000
     10      -1.9009      0.00000
     11       0.2778      0.00000
     12      -0.2140      0.00000
     13       1.6700      0.00000
     14      -0.3439      0.00000
     15      -1.0611      0.00000
     16       0.5660      0.00000

 k-point 118 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.0809      0.00000
      2      -0.1221      0.00000
      3      -0.2118      0.00000
      4      -0.1320      0.00000
      5       0.0180      0.00000
      6       0.1221      0.00000
      7       1.1251      0.00000
      8      -0.9161      0.00000
      9       0.4340      0.00000
     10      -0.2361      0.00000
     11       0.3279      0.00000
     12      -1.0626      0.00000
     13      -0.8593      0.00000
     14       0.7118      0.00000
     15       0.7327      0.00000
     16       0.5413      0.00000

 k-point 119 :      -0.4286   -0.4286   -0.7143
  band No.  band energies     occupation 
      1      -0.0794      0.00000
      2      -0.1570      0.00000
      3      -0.0616      0.00000
      4      -0.2570      0.00000
      5       0.0461      0.00000
      6       0.0647      0.00000
      7       1.1854      0.00000
      8      -0.6657      0.00000
      9       0.1090      0.00000
     10      -0.0527      0.00000
     11       0.2360      0.00000
     12      -0.9415      0.00000
     13      -1.2031      0.00000
     14       1.0371      0.00000
     15       0.6000      0.00000
     16       0.6203      0.00000

 k-point 120 :      -0.0000    0.2857   -0.4286
  band No.  band energies     occupation 
      1       0.0816      0.00000
      2       0.1543      0.00000
      3       0.1403      0.00000
      4       0.1962      0.00000
      5      -0.0384      0.00000
      6      -0.1139      0.00000
      7      -1.1355      0.00000
      8       0.7742      0.00000
      9      -0.2703      0.00000
     10       0.1527      0.00000
     11      -0.2656      0.00000
     12       0.9695      0.00000
     13       0.9995      0.00000
     14      -0.8820      0.00000
     15      -0.6303      0.00000
     16      -0.5395      0.00000

 k-point 121 :      -0.2857   -0.7143   -0.2857
  band No.  band energies     occupation 
      1      -0.1371      0.00000
      2      -0.3737      0.00000
      3      -0.6645      0.00000
      4       0.4655      0.00000
      5       0.0108      0.00000
      6       0.1313      0.00000
      7       0.9142      0.00000
      8       0.9858      0.00000
      9      -0.7270      0.00000
     10      -1.9186      0.00000
     11       0.2429      0.00000
     12      -0.1265      0.00000
     13       1.7269      0.00000
     14      -0.3392      0.00000
     15      -1.1330      0.00000
     16       0.4891      0.00000

 k-point 122 :       0.2857    0.5714    0.5714
  band No.  band energies     occupation 
      1      -0.0797      0.00000
      2      -0.1292      0.00000
      3      -0.1294      0.00000
      4      -0.1952      0.00000
      5       0.0280      0.00000
      6       0.0733      0.00000
      7       1.1776      0.00000
      8      -0.8072      0.00000
      9       0.2681      0.00000
     10      -0.1346      0.00000
     11       0.3010      0.00000
     12      -1.0589      0.00000
     13      -1.0545      0.00000
     14       0.8781      0.00000
     15       0.7029      0.00000
     16       0.6172      0.00000

 k-point 123 :      -0.4286    0.0000    0.2857
  band No.  band energies     occupation 
      1       0.1372      0.00000
      2       0.3493      0.00000
      3       0.6533      0.00000
      4      -0.4667      0.00000
      5      -0.0003      0.00000
      6      -0.0908      0.00000
      7      -0.9555      0.00000
      8      -0.9518      0.00000
      9       0.7308      0.00000
     10       1.9012      0.00000
     11      -0.2773      0.00000
     12       0.2145      0.00000
     13      -1.6697      0.00000
     14       0.3443      0.00000
     15       1.0616      0.00000
     16      -0.5655      0.00000

 k-point 124 :       0.2857   -0.0000   -0.2857
  band No.  band energies     occupation 
      1       0.2063      0.00000
      2       0.4222      0.00000
      3       0.6245      0.00000
      4       0.0964      0.00000
      5      -0.0314      0.00000
      6      -0.5702      0.00000
      7      -1.6702      0.00000
      8      -0.7152      0.00000
      9       0.9452      0.00000
     10       1.5347      0.00000
     11       0.6775      0.00000
     12       1.5552      0.00000
     13      -2.1585      0.00000
     14       1.0603      0.00000
     15      -1.5943      0.00000
     16      -1.9789      0.00000

 k-point 125 :       0.2857    0.2857    0.5714
  band No.  band energies     occupation 
      1       0.0013      0.00000
      2      -0.0253      0.00000
      3       0.0425      0.00000
      4      -0.0645      0.00000
      5      -0.0029      0.00000
      6       0.0294      0.00000
      7      -0.0013      0.00000
      8       0.1171      0.00000
      9      -0.1187      0.00000
     10       0.0667      0.00000
     11       0.0471      0.00000
     12       0.0723      0.00000
     13      -0.2912      0.00000
     14       0.1807      0.00000
     15      -0.0935      0.00000
     16      -0.0069      0.00000

 k-point 126 :      -0.2857   -0.5714   -0.2857
  band No.  band energies     occupation 
      1      -0.2054      0.00000
      2      -0.4221      0.00000
      3      -0.6245      0.00000
      4      -0.0964      0.00000
      5       0.0314      0.00000
      6       0.5702      0.00000
      7       1.6706      0.00000
      8       0.7158      0.00000
      9      -0.9445      0.00000
     10      -1.5344      0.00000
     11      -0.6770      0.00000
     12      -1.5546      0.00000
     13       2.1588      0.00000
     14      -1.0599      0.00000
     15       1.5946      0.00000
     16       1.9794      0.00000

 k-point 127 :       0.4286    0.0000    0.4286
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0001      0.00000
      3       0.0004      0.00000
      4      -0.0003      0.00000
      5      -0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0002      0.00000
      8       0.0003      0.00000
      9       0.0004      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0004      0.00000
     13       0.0004      0.00000
     14       0.0001      0.00000
     15       0.0003      0.00000
     16       0.0188      0.00000

 k-point 128 :       0.4286   -0.0000   -0.4286
  band No.  band energies     occupation 
      1       0.0427      0.00000
      2       0.1619      0.00000
      3       0.7231      0.00000
      4      -0.7158      0.00000
      5      -0.0123      0.00000
      6      -0.0287      0.00000
      7      -0.2072      0.00000
      8      -0.7567      0.00000
      9       0.5089      0.00000
     10       1.7518      0.00000
     11      -1.3028      0.00000
     12      -0.3798      0.00000
     13      -1.7016      0.00000
     14       2.0614      0.00000
     15       1.2667      0.00000
     16      -1.5146      0.00000

 k-point 129 :       0.4286    0.4286    0.8571
  band No.  band energies     occupation 
      1       0.0007      0.00000
      2      -0.0021      0.00000
      3       0.0975      0.00000
      4      -0.0999      0.00000
      5       0.0037      0.00000
      6      -0.0090      0.00000
      7      -0.0098      0.00000
      8       0.1879      0.00000
      9      -0.1837      0.00000
     10       0.0894      0.00000
     11      -0.0770      0.00000
     12      -0.0114      0.00000
     13      -0.1540      0.00000
     14       0.2135      0.00000
     15      -0.0006      0.00000
     16      -0.0116      0.00000

 k-point 130 :      -0.4286   -0.8571   -0.4286
  band No.  band energies     occupation 
      1      -0.0417      0.00000
      2      -0.1617      0.00000
      3      -0.7231      0.00000
      4       0.7158      0.00000
      5       0.0123      0.00000
      6       0.0287      0.00000
      7       0.2076      0.00000
      8       0.7573      0.00000
      9      -0.5082      0.00000
     10      -1.7516      0.00000
     11       1.3031      0.00000
     12       0.3805      0.00000
     13       1.7020      0.00000
     14      -2.0610      0.00000
     15      -1.2662      0.00000
     16       1.5152      0.00000

 k-point 131 :       0.2857    0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1538      0.00000
      2       0.2304      0.00000
      3       0.3692      0.00000
      4      -0.0507      0.00000
      5      -0.1051      0.00000
      6      -0.1791      0.00000
      7      -1.5754      0.00000
      8      -0.4958      0.00000
      9       1.2355      0.00000
     10       0.0083      0.00000
     11       0.0162      0.00000
     12       2.2444      0.00000
     13      -0.5629      0.00000
     14       0.4682      0.00000
     15      -1.8141      0.00000
     16      -1.8279      0.00000

 k-point 132 :       0.4286    0.1429    0.2857
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5       0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0003      0.00000
      8       0.0003      0.00000
      9       0.0003      0.00000
     10       0.0003      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0002      0.00000
     14       0.0003      0.00000
     15       0.0003      0.00000
     16       0.0002      0.00000

 k-point 133 :       0.1429   -0.2857   -0.1429
  band No.  band energies     occupation 
      1       0.0000      0.00000
      2       0.0022      0.00000
      3       0.0695      0.00000
      4      -0.0663      0.00000
      5      -0.0016      0.00000
      6      -0.0007      0.00000
      7       0.0125      0.00000
      8      -0.1018      0.00000
      9       0.0932      0.00000
     10       0.1174      0.00000
     11      -0.2058      0.00000
     12       0.0766      0.00000
     13       0.0728      0.00000
     14      -0.0276      0.00000
     15      -0.0145      0.00000
     16      -0.0349      0.00000

 k-point 134 :       0.1429   -0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.1538      0.00000
      2       0.2407      0.00000
      3       0.2932      0.00000
      4       0.0165      0.00000
      5      -0.1062      0.00000
      6      -0.1796      0.00000
      7      -1.5799      0.00000
      8      -0.4897      0.00000
      9       1.2340      0.00000
     10       0.0017      0.00000
     11       0.0197      0.00000
     12       2.2521      0.00000
     13      -0.5785      0.00000
     14       0.4804      0.00000
     15      -1.8167      0.00000
     16      -1.8250      0.00000

 k-point 135 :       0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.1529      0.00000
      2      -0.2304      0.00000
      3      -0.3691      0.00000
      4       0.0507      0.00000
      5       0.1050      0.00000
      6       0.1791      0.00000
      7       1.5758      0.00000
      8       0.4965      0.00000
      9      -1.2348      0.00000
     10      -0.0078      0.00000
     11      -0.0159      0.00000
     12      -2.2441      0.00000
     13       0.5633      0.00000
     14      -0.4677      0.00000
     15       1.8146      0.00000
     16       1.8282      0.00000

 k-point 136 :      -0.1429    0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0000      0.00000
      3       0.0001      0.00000
      4      -0.0000      0.00000
      5       0.0000      0.00000
      6      -0.0001      0.00000
      7       0.0002      0.00000
      8       0.0003      0.00000
      9       0.0004      0.00000
     10       0.0002      0.00000
     11       0.0001      0.00000
     12       0.0003      0.00000
     13       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16       0.0002      0.00000

 k-point 137 :      -0.2857    0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.0000      0.00000
      2       0.0046      0.00000
      3       0.0908      0.00000
      4      -0.0898      0.00000
      5      -0.0017      0.00000
      6      -0.0008      0.00000
      7       0.0123      0.00000
      8      -0.1013      0.00000
      9       0.0929      0.00000
     10       0.1180      0.00000
     11      -0.2060      0.00000
     12       0.0756      0.00000
     13       0.0736      0.00000
     14      -0.0278      0.00000
     15      -0.0144      0.00000
     16      -0.0349      0.00000

 k-point 138 :       0.1429    0.2857    0.4286
  band No.  band energies     occupation 
      1       0.0009      0.00000
      2      -0.0021      0.00000
      3      -0.0695      0.00000
      4       0.0663      0.00000
      5       0.0015      0.00000
      6       0.0007      0.00000
      7      -0.0120      0.00000
      8       0.1024      0.00000
      9      -0.0925      0.00000
     10      -0.1169      0.00000
     11       0.2061      0.00000
     12      -0.0763      0.00000
     13      -0.0725      0.00000
     14       0.0280      0.00000
     15       0.0150      0.00000
     16       0.0352      0.00000

 k-point 139 :       0.2857    0.1429    0.7143
  band No.  band energies     occupation 
      1       0.1710      0.00000
      2       0.2145      0.00000
      3       0.6230      0.00000
      4       0.1380      0.00000
      5      -0.0908      0.00000
      6      -0.3913      0.00000
      7      -1.4535      0.00000
      8      -0.6820      0.00000
      9       0.9939      0.00000
     10       0.3380      0.00000
     11       0.7532      0.00000
     12       0.9645      0.00000
     13      -0.2060      0.00000
     14      -0.4333      0.00000
     15      -0.7213      0.00000
     16      -0.6259      0.00000

 k-point 140 :      -0.4286   -0.7143   -0.5714
  band No.  band energies     occupation 
      1      -0.0941      0.00000
      2      -0.1449      0.00000
      3      -0.3985      0.00000
      4       0.2582      0.00000
      5      -0.0281      0.00000
      6       0.1144      0.00000
      7       0.6770      0.00000
      8       0.3289      0.00000
      9      -0.3595      0.00000
     10      -0.6288      0.00000
     11      -0.9092      0.00000
     12       0.6203      0.00000
     13       0.5421      0.00000
     14      -0.3312      0.00000
     15       0.4662      0.00000
     16      -0.8252      0.00000

 k-point 141 :       0.1429    0.5714   -0.1429
  band No.  band energies     occupation 
      1      -0.0799      0.00000
      2      -0.2819      0.00000
      3       0.0340      0.00000
      4      -0.1733      0.00000
      5       0.0297      0.00000
      6       0.1935      0.00000
      7       1.0142      0.00000
      8      -1.4081      0.00000
      9       0.9496      0.00000
     10      -0.8422      0.00000
     11       1.2653      0.00000
     12      -0.6612      0.00000
     13      -1.6184      0.00000
     14       0.3321      0.00000
     15       1.0642      0.00000
     16       1.1250      0.00000

 k-point 142 :       0.4286   -0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.1689      0.00000
      2      -0.2783      0.00000
      3      -0.5152      0.00000
      4      -0.1227      0.00000
      5       0.1088      0.00000
      6       0.2997      0.00000
      7       1.5212      0.00000
      8       0.5910      0.00000
      9      -0.9763      0.00000
     10      -0.2964      0.00000
     11      -0.6955      0.00000
     12      -1.0091      0.00000
     13      -0.0263      0.00000
     14       0.7169      0.00000
     15       0.6424      0.00000
     16       0.6668      0.00000

 k-point 143 :      -0.1429    0.1429   -0.4286
  band No.  band energies     occupation 
      1       0.0961      0.00000
      2       0.2210      0.00000
      3       0.4344      0.00000
      4      -0.3226      0.00000
      5       0.0187      0.00000
      6      -0.1640      0.00000
      7      -0.6377      0.00000
      8      -0.2534      0.00000
      9       0.2478      0.00000
     10       0.6977      0.00000
     11       0.8823      0.00000
     12      -0.6548      0.00000
     13      -0.5078      0.00000
     14       0.1943      0.00000
     15      -0.4420      0.00000
     16       1.0000      0.00000

 k-point 144 :      -0.2857    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0794      0.00000
      2       0.3022      0.00000
      3      -0.0864      0.00000
      4       0.2306      0.00000
      5      -0.0221      0.00000
      6      -0.1868      0.00000
      7      -1.0689      0.00000
      8       1.2802      0.00000
      9      -0.7753      0.00000
     10       0.7901      0.00000
     11      -1.3608      0.00000
     12       0.8239      0.00000
     13       1.7573      0.00000
     14      -0.4344      0.00000
     15      -1.1005      0.00000
     16      -1.1229      0.00000

 k-point 145 :      -0.1429    0.1429   -0.5714
  band No.  band energies     occupation 
      1       0.1709      0.00000
      2       0.2923      0.00000
      3       0.5746      0.00000
      4       0.1042      0.00000
      5      -0.1062      0.00000
      6      -0.3700      0.00000
      7      -1.4684      0.00000
      8      -0.5955      0.00000
      9       0.9267      0.00000
     10       0.3492      0.00000
     11       0.7174      0.00000
     12       0.9658      0.00000
     13      -0.0715      0.00000
     14      -0.6447      0.00000
     15      -0.6661      0.00000
     16      -0.5628      0.00000

 k-point 146 :      -0.2857   -0.7143   -0.1429
  band No.  band energies     occupation 
      1      -0.0954      0.00000
      2      -0.1766      0.00000
      3      -0.4372      0.00000
      4       0.3205      0.00000
      5      -0.0184      0.00000
      6       0.1377      0.00000
      7       0.6304      0.00000
      8       0.2155      0.00000
      9      -0.2046      0.00000
     10      -0.6908      0.00000
     11      -0.9354      0.00000
     12       0.7109      0.00000
     13       0.5976      0.00000
     14      -0.3143      0.00000
     15       0.4369      0.00000
     16      -0.9158      0.00000

 k-point 147 :       0.4286    0.5714    0.7143
  band No.  band energies     occupation 
      1      -0.0786      0.00000
      2      -0.3190      0.00000
      3       0.1091      0.00000
      4      -0.1979      0.00000
      5       0.0324      0.00000
      6       0.1508      0.00000
      7       1.0746      0.00000
      8      -1.3946      0.00000
      9       0.8765      0.00000
     10      -0.7964      0.00000
     11       1.3435      0.00000
     12      -0.7664      0.00000
     13      -1.7989      0.00000
     14       0.5182      0.00000
     15       1.0449      0.00000
     16       1.1420      0.00000

 k-point 148 :       0.2857    0.4286    0.5714
  band No.  band energies     occupation 
      1      -0.0784      0.00000
      2      -0.3022      0.00000
      3       0.0864      0.00000
      4      -0.2306      0.00000
      5       0.0221      0.00000
      6       0.1868      0.00000
      7       1.0694      0.00000
      8      -1.2796      0.00000
      9       0.7759      0.00000
     10      -0.7897      0.00000
     11       1.3610      0.00000
     12      -0.8234      0.00000
     13      -1.7568      0.00000
     14       0.4347      0.00000
     15       1.1008      0.00000
     16       1.1234      0.00000

 k-point 149 :      -0.4286   -0.1429   -0.8571
  band No.  band energies     occupation 
      1       0.1698      0.00000
      2       0.2784      0.00000
      3       0.5152      0.00000
      4       0.1228      0.00000
      5      -0.1089      0.00000
      6      -0.2997      0.00000
      7      -1.5208      0.00000
      8      -0.5905      0.00000
      9       0.9770      0.00000
     10       0.2968      0.00000
     11       0.6958      0.00000
     12       1.0095      0.00000
     13       0.0267      0.00000
     14      -0.7164      0.00000
     15      -0.6419      0.00000
     16      -0.6663      0.00000

 k-point 150 :       0.1429   -0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0951      0.00000
      2      -0.2209      0.00000
      3      -0.4343      0.00000
      4       0.3226      0.00000
      5      -0.0188      0.00000
      6       0.1640      0.00000
      7       0.6380      0.00000
      8       0.2539      0.00000
      9      -0.2470      0.00000
     10      -0.6973      0.00000
     11      -0.8819      0.00000
     12       0.6552      0.00000
     13       0.5082      0.00000
     14      -0.1939      0.00000
     15       0.4424      0.00000
     16      -0.9996      0.00000

 k-point 151 :       0.4286    0.8571    0.1429
  band No.  band energies     occupation 
      1       0.0948      0.00000
      2       0.1898      0.00000
      3       0.3921      0.00000
      4      -0.2629      0.00000
      5       0.0262      0.00000
      6      -0.1317      0.00000
      7      -0.6851      0.00000
      8      -0.3440      0.00000
      9       0.3796      0.00000
     10       0.6390      0.00000
     11       0.8396      0.00000
     12      -0.5490      0.00000
     13      -0.4579      0.00000
     14       0.2120      0.00000
     15      -0.4728      0.00000
     16       0.9179      0.00000

 k-point 152 :      -0.1429   -0.2857    0.2857
  band No.  band energies     occupation 
      1       0.0808      0.00000
      2       0.2495      0.00000
      3       0.0050      0.00000
      4       0.2144      0.00000
      5      -0.0142      0.00000
      6      -0.2446      0.00000
      7      -1.0068      0.00000
      8       1.3042      0.00000
      9      -0.8597      0.00000
     10       0.8379      0.00000
     11      -1.2859      0.00000
     12       0.7222      0.00000
     13       1.5657      0.00000
     14      -0.2338      0.00000
     15      -1.1239      0.00000
     16      -1.1011      0.00000

 k-point 153 :      -0.2857   -0.5714   -0.4286
  band No.  band energies     occupation 
      1      -0.1689      0.00000
      2      -0.2107      0.00000
      3      -0.5479      0.00000
      4      -0.1653      0.00000
      5       0.0971      0.00000
      6       0.3205      0.00000
      7       1.5077      0.00000
      8       0.6698      0.00000
      9      -1.0371      0.00000
     10      -0.2802      0.00000
     11      -0.7443      0.00000
     12      -1.0002      0.00000
     13       0.1052      0.00000
     14       0.5083      0.00000
     15       0.6897      0.00000
     16       0.7381      0.00000

 k-point 154 :       0.4286   -0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.0951      0.00000
      2       0.1449      0.00000
      3       0.3985      0.00000
      4      -0.2582      0.00000
      5       0.0281      0.00000
      6      -0.1144      0.00000
      7      -0.6766      0.00000
      8      -0.3283      0.00000
      9       0.3600      0.00000
     10       0.6293      0.00000
     11       0.9095      0.00000
     12      -0.6200      0.00000
     13      -0.5416      0.00000
     14       0.3317      0.00000
     15      -0.4657      0.00000
     16       0.8257      0.00000

 k-point 155 :      -0.2857    0.4286   -0.1429
  band No.  band energies     occupation 
      1      -0.1701      0.00000
      2      -0.2144      0.00000
      3      -0.6229      0.00000
      4      -0.1380      0.00000
      5       0.0907      0.00000
      6       0.3913      0.00000
      7       1.4539      0.00000
      8       0.6827      0.00000
      9      -0.9932      0.00000
     10      -0.3376      0.00000
     11      -0.7529      0.00000
     12      -0.9642      0.00000
     13       0.2066      0.00000
     14       0.4336      0.00000
     15       0.7217      0.00000
     16       0.6263      0.00000

 k-point 156 :      -0.1429   -0.2857    0.4286
  band No.  band energies     occupation 
      1       0.0809      0.00000
      2       0.2820      0.00000
      3      -0.0339      0.00000
      4       0.1732      0.00000
      5      -0.0296      0.00000
      6      -0.1935      0.00000
      7      -1.0139      0.00000
      8       1.4087      0.00000
      9      -0.9489      0.00000
     10       0.8426      0.00000
     11      -1.2649      0.00000
     12       0.6616      0.00000
     13       1.6188      0.00000
     14      -0.3317      0.00000
     15      -1.0639      0.00000
     16      -1.1246      0.00000

 k-point 157 :       0.4286    0.2857    0.8571
  band No.  band energies     occupation 
      1       0.0794      0.00000
      2       0.0852      0.00000
      3       0.3628      0.00000
      4       0.0707      0.00000
      5      -0.0589      0.00000
      6      -0.1593      0.00000
      7      -1.0207      0.00000
      8      -0.5171      0.00000
      9       1.0296      0.00000
     10      -0.1189      0.00000
     11       0.0132      0.00000
     12       1.6488      0.00000
     13      -0.5600      0.00000
     14      -0.1700      0.00000
     15      -0.4550      0.00000
     16      -1.1119      0.00000

 k-point 158 :      -0.4286    0.1429    0.4286
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4      -0.0000      0.00000
      5      -0.0000      0.00000
      6       0.0000      0.00000
      7       0.0002      0.00000
      8       0.0003      0.00000
      9       0.0003      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0002      0.00000
     13       0.0003      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16       0.0003      0.00000

 k-point 159 :       0.1429    0.5714   -0.2857
  band No.  band energies     occupation 
      1       0.0002      0.00000
      2      -0.0010      0.00000
      3      -0.0351      0.00000
      4       0.0471      0.00000
      5       0.0076      0.00000
      6      -0.0043      0.00000
      7      -0.0153      0.00000
      8      -0.1270      0.00000
      9       0.1340      0.00000
     10       0.0208      0.00000
     11      -0.0482      0.00000
     12       0.0517      0.00000
     13      -0.0850      0.00000
     14       0.1476      0.00000
     15      -0.1410      0.00000
     16      -0.0560      0.00000

 k-point 160 :       0.1429   -0.2857    0.5714
  band No.  band energies     occupation 
      1       0.0794      0.00000
      2       0.0848      0.00000
      3       0.3206      0.00000
      4       0.1162      0.00000
      5      -0.0597      0.00000
      6      -0.1610      0.00000
      7      -1.0264      0.00000
      8      -0.4883      0.00000
      9       1.0059      0.00000
     10      -0.1134      0.00000
     11       0.0059      0.00000
     12       1.6526      0.00000
     13      -0.5702      0.00000
     14      -0.1593      0.00000
     15      -0.4539      0.00000
     16      -1.1227      0.00000

 k-point 161 :       0.4286   -0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.0784      0.00000
      2      -0.0851      0.00000
      3      -0.3628      0.00000
      4      -0.0707      0.00000
      5       0.0588      0.00000
      6       0.1593      0.00000
      7       1.0211      0.00000
      8       0.5177      0.00000
      9      -1.0290      0.00000
     10       0.1191      0.00000
     11      -0.0128      0.00000
     12      -1.6484      0.00000
     13       0.5604      0.00000
     14       0.1706      0.00000
     15       0.4556      0.00000
     16       1.1124      0.00000

 k-point 162 :      -0.2857    0.1429   -0.4286
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4      -0.0000      0.00000
      5      -0.0001      0.00000
      6      -0.0000      0.00000
      7       0.0002      0.00000
      8       0.0003      0.00000
      9       0.0004      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0003      0.00000
     13       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0003      0.00000
     16       0.0002      0.00000

 k-point 163 :      -0.4286   -0.8571   -0.2857
  band No.  band energies     occupation 
      1       0.0002      0.00000
      2      -0.0008      0.00000
      3      -0.0476      0.00000
      4       0.0598      0.00000
      5       0.0073      0.00000
      6      -0.0043      0.00000
      7      -0.0153      0.00000
      8      -0.1284      0.00000
      9       0.1355      0.00000
     10       0.0223      0.00000
     11      -0.0497      0.00000
     12       0.0514      0.00000
     13      -0.0852      0.00000
     14       0.1478      0.00000
     15      -0.1408      0.00000
     16      -0.0556      0.00000

 k-point 164 :       0.1429    0.4286   -0.4286
  band No.  band energies     occupation 
      1       0.0008      0.00000
      2       0.0010      0.00000
      3       0.0351      0.00000
      4      -0.0471      0.00000
      5      -0.0076      0.00000
      6       0.0043      0.00000
      7       0.0156      0.00000
      8       0.1276      0.00000
      9      -0.1334      0.00000
     10      -0.0205      0.00000
     11       0.0487      0.00000
     12      -0.0513      0.00000
     13       0.0854      0.00000
     14      -0.1471      0.00000
     15       0.1414      0.00000
     16       0.0565      0.00000

 k-point 165 :       0.4286    0.2857    0.7143
  band No.  band energies     occupation 
      1       0.0010      0.00000
      2      -0.0115      0.00000
      3       0.0564      0.00000
      4      -0.0933      0.00000
      5       0.0385      0.00000
      6      -0.0152      0.00000
      7       0.0010      0.00000
      8       0.1628      0.00000
      9      -0.1527      0.00000
     10       0.1031      0.00000
     11      -0.0642      0.00000
     12      -0.1168      0.00000
     13       0.0799      0.00000
     14      -0.0160      0.00000
     15       0.0404      0.00000
     16       0.0228      0.00000

 k-point 166 :      -0.2857   -0.7143   -0.4286
  band No.  band energies     occupation 
      1      -0.0961      0.00000
      2      -0.1895      0.00000
      3      -0.5497      0.00000
      4       0.2844      0.00000
      5       0.0085      0.00000
      6       0.0230      0.00000
      7       0.9074      0.00000
      8       0.9160      0.00000
      9      -0.9843      0.00000
     10      -1.4154      0.00000
     11       0.3906      0.00000
     12      -0.5184      0.00000
     13       1.3596      0.00000
     14      -0.2296      0.00000
     15      -0.5264      0.00000
     16       0.8705      0.00000

 k-point 167 :       0.1429    0.4286   -0.2857
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4      -0.0000      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0002      0.00000
      8       0.0002      0.00000
      9       0.0004      0.00000
     10       0.0002      0.00000
     11       0.0002      0.00000
     12       0.0002      0.00000
     13       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16       0.0002      0.00000

 k-point 168 :       0.4286    0.7143    0.2857
  band No.  band energies     occupation 
      1      -0.0961      0.00000
      2      -0.1875      0.00000
      3      -0.5726      0.00000
      4       0.3054      0.00000
      5       0.0087      0.00000
      6       0.0230      0.00000
      7       0.9054      0.00000
      8       0.9220      0.00000
      9      -0.9885      0.00000
     10      -1.4103      0.00000
     11       0.3865      0.00000
     12      -0.5266      0.00000
     13       1.3665      0.00000
     14      -0.2265      0.00000
     15      -0.5269      0.00000
     16       0.8628      0.00000

 k-point 169 :      -0.2857    0.1429    0.4286
  band No.  band energies     occupation 
      1       0.0971      0.00000
      2       0.1895      0.00000
      3       0.5497      0.00000
      4      -0.2844      0.00000
      5      -0.0086      0.00000
      6      -0.0230      0.00000
      7      -0.9070      0.00000
      8      -0.9154      0.00000
      9       0.9849      0.00000
     10       1.4157      0.00000
     11      -0.3901      0.00000
     12       0.5188      0.00000
     13      -1.3591      0.00000
     14       0.2300      0.00000
     15       0.5269      0.00000
     16      -0.8700      0.00000

 k-point 170 :      -0.2857   -0.5714   -0.7143
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2      -0.0000      0.00000
      3      -0.0000      0.00000
      4      -0.0000      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0002      0.00000
      8       0.0003      0.00000
      9       0.0003      0.00000
     10       0.0002      0.00000
     11       0.0003      0.00000
     12       0.0001      0.00000
     13       0.0003      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16       0.0003      0.00000

 k-point 171 :       0.2857    0.4286    0.7143
  band No.  band energies     occupation 
      1       0.0010      0.00000
      2      -0.0121      0.00000
      3       0.0544      0.00000
      4      -0.0906      0.00000
      5       0.0384      0.00000
      6      -0.0152      0.00000
      7       0.0008      0.00000
      8       0.1626      0.00000
      9      -0.1524      0.00000
     10       0.1035      0.00000
     11      -0.0647      0.00000
     12      -0.1167      0.00000
     13       0.0800      0.00000
     14      -0.0163      0.00000
     15       0.0403      0.00000
     16       0.0234      0.00000

 k-point 172 :       0.4286   -0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0000      0.00000
      2       0.0116      0.00000
      3      -0.0564      0.00000
      4       0.0933      0.00000
      5      -0.0385      0.00000
      6       0.0151      0.00000
      7      -0.0006      0.00000
      8      -0.1622      0.00000
      9       0.1533      0.00000
     10      -0.1027      0.00000
     11       0.0647      0.00000
     12       0.1171      0.00000
     13      -0.0795      0.00000
     14       0.0165      0.00000
     15      -0.0399      0.00000
     16      -0.0223      0.00000


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


    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0890: real time      0.0890
    STRESS:  cpu time      1.2976: real time      1.2976
    FORCOR:  cpu time      0.0327: real time      0.0327
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0750: real time      0.0751
    STRESS:  cpu time      1.2971: real time      1.2971
    FORCOR:  cpu time      0.0326: real time      0.0326
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0752: real time      0.0752
    STRESS:  cpu time      1.2899: real time      1.2899
    FORCOR:  cpu time      0.0324: real time      0.0324
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0747: real time      0.0747
    STRESS:  cpu time      1.2913: real time      1.2913
    FORCOR:  cpu time      0.0326: real time      0.0326
    OFIELD:  cpu time      0.0001: real time      0.0001

 INTERNAL STRAIN TENSOR  FOR ION    1  DIRECTION 2   (eV/Angst):
 -----------------------------------------------------------------------------
    -0.00958  1.03967 -4.61912
     0.53629  0.01760 -0.00673
    -4.75216 -0.00673  0.00027


 POSITION                   FORCE-CONSTANT FOR ION    1 DIRECTION 2 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      1.40250      1.36250      1.36250         0.000525     -5.373158      0.844473
      0.00000      0.00000      0.00000        -0.000525      5.373158     -0.844473
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


 BORN EFFECTIVE CHARGE FOR ION    1 DIRECTION 2 :   0.000  -2.080  -0.000
                   rigid augmentation           :   0.000   0.815  -0.000
                   ionic contribution           :   0.000   6.000  -0.000
                   Berry contribution           :   0.000  -8.895  -0.000


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


 Linear response progress:
  Degree of freedom:   3/  4
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


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



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


   POT+DIJ:  cpu time      0.6626: real time      0.6626
    HAMIL1:  cpu time      0.2995: real time      0.2995
    LRDIAG:  cpu time      0.0371: real time      0.0371
    LRDIIS:  cpu time      1.0254: real time      1.0255
    LRDIAG:  cpu time      0.0374: real time      0.0374
    --------------------------------------------
      LOOP:  cpu time      2.0628: real time      2.0630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00837673
  -V(xc)+E(xc)   XCENC  =         0.00006004
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20300451
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21132119 eV

  energy without entropy =       -0.21132119


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


   POT+DIJ:  cpu time      0.6619: real time      0.6620
    HAMIL1:  cpu time      0.2998: real time      0.2998
    LRDIAG:  cpu time      0.0373: real time      0.0373
    LRDIIS:  cpu time      1.1375: real time      1.1376
    LRDIAG:  cpu time      0.0374: real time      0.0374
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3821: real time      2.3822

 Broyden mixing:
  rms(total) = 0.54537E+00    rms(broyden)= 0.54526E+00
  rms(prec ) = 0.69581E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00837673
  -V(xc)+E(xc)   XCENC  =         0.00006004
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20149662
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20981331 eV

  energy without entropy =       -0.20981331


----------------------------------------- Iteration    7(   3)  ---------------------------------------


   POT+DIJ:  cpu time      0.6629: real time      0.6631
    HAMIL1:  cpu time      0.3060: real time      0.3060
    LRDIAG:  cpu time      0.0374: real time      0.0374
    LRDIIS:  cpu time      1.3420: real time      1.3421
    LRDIAG:  cpu time      0.0372: real time      0.0372
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.5935: real time      2.5939

 Broyden mixing:
  rms(total) = 0.32368E+00    rms(broyden)= 0.32367E+00
  rms(prec ) = 0.41933E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4188
  2.4188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00794613
  -V(xc)+E(xc)   XCENC  =         0.00005611
  PAW double counting   =         0.00038700       -0.00038744
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20162469
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20951516 eV

  energy without entropy =       -0.20951516


----------------------------------------- Iteration    7(   4)  ---------------------------------------


   POT+DIJ:  cpu time      0.6645: real time      0.6646
    HAMIL1:  cpu time      0.3054: real time      0.3054
    LRDIAG:  cpu time      0.0373: real time      0.0373
    LRDIIS:  cpu time      1.3159: real time      1.3160
    LRDIAG:  cpu time      0.0372: real time      0.0372
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.5683: real time      2.5684

 Broyden mixing:
  rms(total) = 0.19839E-01    rms(broyden)= 0.19833E-01
  rms(prec ) = 0.38330E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7283
  0.9304  2.5263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00735341
  -V(xc)+E(xc)   XCENC  =         0.00005078
  PAW double counting   =         0.00213407       -0.00213495
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20180204
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20910556 eV

  energy without entropy =       -0.20910556


----------------------------------------- Iteration    7(   5)  ---------------------------------------


   POT+DIJ:  cpu time      0.6653: real time      0.6653
    HAMIL1:  cpu time      0.3054: real time      0.3054
    LRDIAG:  cpu time      0.0373: real time      0.0373
    LRDIIS:  cpu time      1.3266: real time      1.3266
    LRDIAG:  cpu time      0.0372: real time      0.0372
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.5799: real time      2.5800

 Broyden mixing:
  rms(total) = 0.86507E-02    rms(broyden)= 0.86502E-02
  rms(prec ) = 0.17966E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7707
  2.5735  0.9718  1.7670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00732352
  -V(xc)+E(xc)   XCENC  =         0.00005048
  PAW double counting   =         0.00229273       -0.00229341
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20181111
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20908483 eV

  energy without entropy =       -0.20908483


----------------------------------------- Iteration    7(   6)  ---------------------------------------


   POT+DIJ:  cpu time      0.6649: real time      0.6650
    HAMIL1:  cpu time      0.3050: real time      0.3050
    LRDIAG:  cpu time      0.0373: real time      0.0373
    LRDIIS:  cpu time      1.3399: real time      1.3400
    LRDIAG:  cpu time      0.0371: real time      0.0371
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.5946: real time      2.5948

 Broyden mixing:
  rms(total) = 0.30413E-02    rms(broyden)= 0.30412E-02
  rms(prec ) = 0.53559E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7092
  2.5310  2.3746  1.0225  0.9088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00732126
  -V(xc)+E(xc)   XCENC  =         0.00005043
  PAW double counting   =         0.00233064       -0.00233107
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20181181
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20908308 eV

  energy without entropy =       -0.20908308


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


   POT+DIJ:  cpu time      0.6713: real time      0.6713
    HAMIL1:  cpu time      0.3201: real time      0.3201
    LRDIAG:  cpu time      0.0392: real time      0.0392
    LRDIIS:  cpu time      1.3825: real time      1.3825
    LRDIAG:  cpu time      0.0372: real time      0.0372
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.6585: real time      2.6586

 Broyden mixing:
  rms(total) = 0.10791E-02    rms(broyden)= 0.10791E-02
  rms(prec ) = 0.22677E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7790
  2.7952  2.5323  1.6186  0.8944  1.0547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00732180
  -V(xc)+E(xc)   XCENC  =         0.00005043
  PAW double counting   =         0.00232013       -0.00232052
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20181188
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20908364 eV

  energy without entropy =       -0.20908364

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0753      0.00000
      2       0.8210      0.00000
      3       0.1387      0.00000
      4      -0.5392      0.00000
      5       0.1475      0.00000
      6       0.1275      0.00000
      7       1.0436     -0.00000
      8      -0.1074      0.00000
      9      -0.7368      0.00000
     10      -0.0483      0.00000
     11       0.2888      0.00000
     12       0.0524      0.00000
     13      -0.7374      0.00000
     14       0.3056      0.00000
     15       0.0084      0.00000
     16       0.0110      0.00000

 k-point   2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.1064      0.00000
      2       0.8178      0.00000
      3       0.1216      0.00000
      4      -0.4622      0.00000
      5       0.1415      0.00000
      6       0.1056      0.00000
      7      -0.6140      0.00000
      8       1.0490      0.00000
      9      -0.6106      0.00000
     10       0.1700      0.00000
     11       0.4034      0.00000
     12       0.7364      0.00000
     13      -0.8844      0.00000
     14      -0.2504      0.00000
     15      -0.3662      0.00000
     16      -0.0816      0.00000

 k-point   3 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0465      0.00000
      2       0.8103      0.00000
      3       0.0849      0.00000
      4      -0.5274      0.00000
      5       0.1481      0.00000
      6       0.1546      0.00000
      7       0.7153      0.00000
      8       0.5342      0.00000
      9      -0.8014      0.00000
     10      -0.2318      0.00000
     11      -0.2693      0.00000
     12       0.5173      0.00000
     13      -1.1126      0.00000
     14       0.5320      0.00000
     15       0.3122      0.00000
     16       0.3016      0.00000

 k-point   4 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.1933      0.00000
      2       0.7898      0.00000
      3       0.3741      0.00000
      4      -0.5594      0.00000
      5       0.1483      0.00000
      6       0.0550      0.00000
      7      -0.8018      0.00000
      8       1.0804      0.00000
      9      -1.1655      0.00000
     10       0.6494      0.00000
     11       2.5263      0.00000
     12      -1.3631      0.00000
     13       0.1532      0.00000
     14       0.1228      0.00000
     15      -1.3986      0.00000
     16       0.2810      0.00000

 k-point   5 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0345      0.00000
      2       0.8738      0.00000
      3      -0.1407      0.00000
      4      -0.4740      0.00000
      5       0.2012      0.00000
      6       0.1458      0.00000
      7       0.8437      0.00000
      8       1.0927      0.00000
      9      -0.9423      0.00000
     10      -0.7020      0.00000
     11       1.1864      0.00000
     12      -1.8784      0.00000
     13      -0.9619      0.00000
     14       1.5860      0.00000
     15      -0.1283      0.00000
     16      -0.1576      0.00000

 k-point   6 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.2887      0.00000
      2       0.7382      0.00000
      3       0.4029      0.00000
      4      -0.2407      0.00000
      5       0.1816      0.00000
      6      -0.0349      0.00000
      7      -1.1013      0.00000
      8       1.1176      0.00000
      9      -1.5699      0.00000
     10       0.8654      0.00000
     11       3.0188      0.00000
     12      -1.6504      0.00000
     13       0.5641      0.00000
     14       0.0498      0.00000
     15       0.8788      0.00000
     16      -1.5960      0.00000

 k-point   7 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.1242      0.00000
      2      -0.0036      0.00000
      3      -0.3970      0.00000
      4       0.5731      0.00000
      5       0.1953      0.00000
      6       0.1076      0.00000
      7       1.0175      0.00000
      8       1.4972      0.00000
      9      -1.0538      0.00000
     10      -0.8965      0.00000
     11       1.5897      0.00000
     12      -3.1460      0.00000
     13      -0.4506      0.00000
     14       0.3465      0.00000
     15       1.4823      0.00000
     16      -0.9045      0.00000

 k-point   8 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0743      0.00000
      2       0.5697      0.00000
      3       0.1225      0.00000
      4      -0.2660      0.00000
      5       0.1384      0.00000
      6       0.1346      0.00000
      7       0.2316      0.00000
      8      -0.0025      0.00000
      9      -0.1177      0.00000
     10      -0.0003      0.00000
     11      -0.0466      0.00000
     12       0.1100      0.00000
     13      -0.3171      0.00000
     14      -0.0134      0.00000
     15       0.0432      0.00000
     16       0.2019      0.00000

 k-point   9 :       0.0000    0.1429    0.1429
  band No.  band energies     occupation 
      1       0.0821      0.00000
      2       0.1296      0.00000
      3       0.8337      0.00000
      4      -0.5410      0.00000
      5       0.1265      0.00000
      6       0.1480      0.00000
      7      -0.0996      0.00000
      8       0.8773      0.00000
      9      -0.6527      0.00000
     10      -0.0358      0.00000
     11       0.0310      0.00000
     12       0.3291      0.00000
     13      -0.6824      0.00000
     14       0.1105      0.00000
     15       0.0098      0.00000
     16       0.1130      0.00000

 k-point  10 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.1517      0.00000
      2       0.4417      0.00000
      3       0.2683      0.00000
      4      -0.0932      0.00000
      5       0.0797      0.00000
      6       0.0995      0.00000
      7      -0.8996      0.00000
      8       1.1669      0.00000
      9      -0.7195      0.00000
     10       0.2750      0.00000
     11      -0.0561      0.00000
     12       0.8632      0.00000
     13       0.6265      0.00000
     14      -0.7139      0.00000
     15      -0.9462      0.00000
     16       0.1661      0.00000

 k-point  11 :       0.0000    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0543      0.00000
      2       0.1863      0.00000
      3       0.7238      0.00000
      4      -0.5180      0.00000
      5       0.1450      0.00000
      6       0.1435      0.00000
      7       0.2197      0.00000
      8       0.8517      0.00000
      9      -0.6740      0.00000
     10      -0.7218      0.00000
     11       0.3215      0.00000
     12      -1.0748      0.00000
     13       0.6912      0.00000
     14       0.4891      0.00000
     15      -0.0711      0.00000
     16      -0.7158      0.00000

 k-point  12 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
      1      -0.0027      0.00000
      2       0.4713      0.00000
      3      -0.1061      0.00000
      4      -0.0984      0.00000
      5       0.1829      0.00000
      6       0.1712      0.00000
      7       1.0429      0.00000
      8       0.6028      0.00000
      9      -1.0918      0.00000
     10      -0.2457      0.00000
     11       0.0934      0.00000
     12      -0.3712      0.00000
     13      -1.4489      0.00000
     14       0.6177      0.00000
     15       0.9494      0.00000
     16       0.1214      0.00000

 k-point  13 :       0.1429   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1238      0.00000
      2       0.1736      0.00000
      3       0.8301      0.00000
      4      -0.5416      0.00000
      5       0.1080      0.00000
      6       0.1525      0.00000
      7      -0.3046      0.00000
      8       0.8188      0.00000
      9      -0.8061      0.00000
     10       0.6925      0.00000
     11      -0.2118      0.00000
     12       0.7916      0.00000
     13      -0.9158      0.00000
     14      -0.3262      0.00000
     15       0.0856      0.00000
     16       0.8815      0.00000

 k-point  14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.2407      0.00000
      2       0.6615      0.00000
      3       0.3800      0.00000
      4      -0.0338      0.00000
      5       0.1341      0.00000
      6      -0.1548      0.00000
      7      -1.1809      0.00000
      8       1.0685      0.00000
      9      -0.9317      0.00000
     10       0.6173      0.00000
     11      -0.4585      0.00000
     12       1.7089      0.00000
     13       0.7861      0.00000
     14      -0.9373      0.00000
     15       0.3563      0.00000
     16      -0.9110      0.00000

 k-point  15 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.0382      0.00000
      2      -0.0563      0.00000
      3      -0.4436      0.00000
      4       0.8411      0.00000
      5       0.1562      0.00000
      6       0.1164      0.00000
      7       0.5842      0.00000
      8       1.1308      0.00000
      9      -0.8192      0.00000
     10      -0.9378      0.00000
     11      -1.6718      0.00000
     12       1.2945      0.00000
     13       0.3901      0.00000
     14       0.0920      0.00000
     15       0.0058      0.00000
     16      -0.9577      0.00000

 k-point  16 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.0859      0.00000
      2      -0.0378      0.00000
      3      -0.1361      0.00000
      4       0.1452      0.00000
      5       0.3842      0.00000
      6       0.1431      0.00000
      7       1.1666      0.00000
      8      -0.3476      0.00000
      9       0.1744      0.00000
     10      -0.5817      0.00000
     11       0.8223      0.00000
     12      -1.4382      0.00000
     13      -1.5587      0.00000
     14       0.9246      0.00000
     15       0.9642      0.00000
     16      -0.2540      0.00000

 k-point  17 :       0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.2229      0.00000
      2       0.3985      0.00000
      3       0.7844      0.00000
      4      -0.5803      0.00000
      5       0.1744      0.00000
      6       0.0731      0.00000
      7      -0.6720      0.00000
      8      -1.1573      0.00000
      9       0.8903      0.00000
     10       0.9293      0.00000
     11       1.7240      0.00000
     12      -1.3804      0.00000
     13      -0.4260      0.00000
     14       0.0897      0.00000
     15       0.9400      0.00000
     16       0.0462      0.00000

 k-point  18 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.2556      0.00000
      2       0.6475      0.00000
      3       0.3746      0.00000
      4       0.2493      0.00000
      5       0.0790      0.00000
      6      -0.0924      0.00000
      7      -1.3501      0.00000
      8       0.7901      0.00000
      9      -0.8356      0.00000
     10       0.6771      0.00000
     11      -0.1074      0.00000
     12       1.2940      0.00000
     13       0.7394      0.00000
     14      -0.8728      0.00000
     15      -1.1631      0.00000
     16       0.7697      0.00000

 k-point  19 :       0.0000   -0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.1251      0.00000
      2      -0.1326      0.00000
      3      -0.4067      0.00000
      4       0.2309      0.00000
      5       0.1169      0.00000
      6       0.4261      0.00000
      7       1.2732      0.00000
      8       1.1877      0.00000
      9      -0.9815      0.00000
     10      -0.8306      0.00000
     11      -2.2848      0.00000
     12       1.6679      0.00000
     13      -0.6557      0.00000
     14       0.5827      0.00000
     15      -0.9044      0.00000
     16       1.5140      0.00000

 k-point  20 :       0.1429    0.0000   -0.4286
  band No.  band energies     occupation 
      1      -0.0921      0.00000
      2      -0.1072      0.00000
      3      -0.1488      0.00000
      4       0.0793      0.00000
      5       0.1978      0.00000
      6       0.3410      0.00000
      7       1.1645      0.00000
      8      -0.4496      0.00000
      9       0.4733      0.00000
     10      -0.6554      0.00000
     11       0.6563      0.00000
     12      -1.9518      0.00000
     13      -0.5747      0.00000
     14       1.2536      0.00000
     15       0.5843      0.00000
     16      -0.7147      0.00000

 k-point  21 :       0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.2988      0.00000
      2       0.4682      0.00000
      3       0.7585      0.00000
      4       0.0864      0.00000
      5       0.1696      0.00000
      6      -0.1097      0.00000
      7      -1.4551      0.00000
      8      -1.2511      0.00000
      9       1.0257      0.00000
     10       0.8351      0.00000
     11       2.2851      0.00000
     12      -1.7028      0.00000
     13       0.7237      0.00000
     14      -0.4290      0.00000
     15       0.8628      0.00000
     16      -1.4047      0.00000

 k-point  22 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.1701      0.00000
      2       0.8055      0.00000
      3       0.2087      0.00000
      4      -0.4278      0.00000
      5       0.0781      0.00000
      6       0.1327      0.00000
      7      -0.6578      0.00000
      8       0.5645      0.00000
      9      -0.5083      0.00000
     10       0.5164      0.00000
     11       0.1523      0.00000
     12       0.7601      0.00000
     13       0.0149      0.00000
     14      -0.8256      0.00000
     15       0.0225      0.00000
     16       0.1465      0.00000

 k-point  23 :       0.0000   -0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.1123      0.00000
      2       0.0551      0.00000
      3      -0.4535      0.00000
      4       0.3320      0.00000
      5       0.1602      0.00000
      6       0.3501      0.00000
      7       1.3951      0.00000
      8       0.8478      0.00000
      9      -1.0607      0.00000
     10      -0.6001      0.00000
     11      -2.1764      0.00000
     12       1.7513      0.00000
     13      -1.2830      0.00000
     14      -0.5126      0.00000
     15       1.2126      0.00000
     16       0.7844      0.00000

 k-point  24 :       0.1429    0.0000   -0.2857
  band No.  band energies     occupation 
      1      -0.0042      0.00000
      2       0.4509      0.00000
      3      -0.3165      0.00000
      4       0.2082      0.00000
      5       0.1695      0.00000
      6       0.1345      0.00000
      7       0.6307      0.00000
      8      -0.3052      0.00000
      9       0.2927      0.00000
     10      -0.5367      0.00000
     11       0.6365      0.00000
     12      -0.2471      0.00000
     13      -1.4509      0.00000
     14       0.9198      0.00000
     15      -0.0759      0.00000
     16      -0.0936      0.00000

 k-point  25 :      -0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.2686      0.00000
      2       0.7858      0.00000
      3       0.4936      0.00000
      4      -0.3199      0.00000
      5       0.1309      0.00000
      6      -0.0903      0.00000
      7      -1.3320      0.00000
      8      -0.9785      0.00000
      9       1.1436      0.00000
     10       0.6207      0.00000
     11       2.2081      0.00000
     12       1.1648      0.00000
     13      -1.8426      0.00000
     14       0.4701      0.00000
     15      -0.7908      0.00000
     16      -0.9716      0.00000

 k-point  26 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0801      0.00000
      2       0.6498      0.00000
      3       0.1793      0.00000
      4      -0.3997      0.00000
      5       0.1281      0.00000
      6       0.1442      0.00000
      7       0.0104      0.00000
      8       0.1522      0.00000
      9      -0.0812      0.00000
     10      -0.0344      0.00000
     11       0.1065      0.00000
     12       0.2425      0.00000
     13      -0.5412      0.00000
     14       0.0582      0.00000
     15       0.0058      0.00000
     16       0.1256      0.00000

 k-point  27 :       0.0000   -0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0310      0.00000
      2       0.7813      0.00000
      3      -0.0840      0.00000
      4      -0.5022      0.00000
      5       0.1719      0.00000
      6       0.2154      0.00000
      7       1.4638      0.00000
      8       0.3309      0.00000
      9      -0.9953      0.00000
     10      -0.2323      0.00000
     11      -1.2268      0.00000
     12       1.1206      0.00000
     13      -1.9142      0.00000
     14       0.1023      0.00000
     15       1.5708      0.00000
     16       1.1647      0.00000

 k-point  28 :      -0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1801      0.00000
      2       0.8068      0.00000
      3      -0.0629      0.00000
      4      -0.0854      0.00000
      5       0.1246      0.00000
      6       0.0398      0.00000
      7      -1.2706      0.00000
      8      -0.5445      0.00000
      9       1.1698      0.00000
     10       0.2516      0.00000
     11       1.0812      0.00000
     12      -1.3666      0.00000
     13       1.8509      0.00000
     14      -0.0793      0.00000
     15      -1.5253      0.00000
     16      -0.8731      0.00000

 k-point  29 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0706      0.00000
      2       0.2854      0.00000
      3       0.1380      0.00000
      4       0.0615      0.00000
      5       0.0975      0.00000
      6       0.1399      0.00000
      7       0.1919      0.00000
      8      -0.0515      0.00000
      9      -0.1274      0.00000
     10       0.0233      0.00000
     11       0.0751      0.00000
     12       1.5613      0.00000
     13      -0.2711      0.00000
     14      -1.5530      0.00000
     15      -0.0202      0.00000
     16       0.4031      0.00000

 k-point  30 :       0.0000    0.2857    0.2857
  band No.  band energies     occupation 
      1       0.1023      0.00000
      2       0.1024      0.00000
      3       0.8742      0.00000
      4      -0.5512      0.00000
      5       0.1267      0.00000
      6       0.1492      0.00000
      7      -0.1057      0.00000
      8       0.6261      0.00000
      9      -0.5226      0.00000
     10       1.0237      0.00000
     11      -1.0426      0.00000
     12       0.1424      0.00000
     13       0.5312      0.00000
     14      -0.7339      0.00000
     15       0.0067      0.00000
     16       0.1011      0.00000

 k-point  31 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.1456      0.00000
      2       0.3425      0.00000
      3       0.3234      0.00000
      4       0.2384      0.00000
      5       0.1346      0.00000
      6      -0.1246      0.00000
      7      -0.9027      0.00000
      8       0.8687      0.00000
      9      -0.4100      0.00000
     10       0.1954      0.00000
     11      -0.1018      0.00000
     12       0.8467      0.00000
     13       0.8666      0.00000
     14      -0.7494      0.00000
     15      -0.9201      0.00000
     16      -0.8249      0.00000

 k-point  32 :       0.0000    0.4286    0.2857
  band No.  band energies     occupation 
      1       0.0705      0.00000
      2      -0.0324      0.00000
      3       0.9372      0.00000
      4      -0.5237      0.00000
      5       0.1399      0.00000
      6       0.1559      0.00000
      7       0.0280      0.00000
      8       0.8398      0.00000
      9      -0.5545      0.00000
     10      -1.7459      0.00000
     11       1.2996      0.00000
     12      -0.2546      0.00000
     13       1.0203      0.00000
     14      -0.5423      0.00000
     15      -0.6076      0.00000
     16      -0.2558      0.00000

 k-point  33 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.0051      0.00000
      2       0.1393      0.00000
      3       0.0677      0.00000
      4      -0.0598      0.00000
      5       0.3028      0.00000
      6       0.1527      0.00000
      7       1.0477      0.00000
      8      -0.7904      0.00000
      9       0.0851      0.00000
     10      -0.0167      0.00000
     11       0.2929      0.00000
     12      -0.7883      0.00000
     13      -1.3129      0.00000
     14       0.5583      0.00000
     15       0.8244      0.00000
     16       0.9138      0.00000

 k-point  34 :       0.1429   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.1516      0.00000
      2       0.2249      0.00000
      3       0.8710      0.00000
      4      -0.5669      0.00000
      5       0.1555      0.00000
      6       0.0793      0.00000
      7      -0.2425      0.00000
      8      -0.7851      0.00000
      9       0.6071      0.00000
     10       1.8690      0.00000
     11      -1.4079      0.00000
     12       0.3635      0.00000
     13      -1.1161      0.00000
     14       0.6084      0.00000
     15       0.6020      0.00000
     16       0.1382      0.00000

 k-point  35 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.1567      0.00000
      2       0.3546      0.00000
      3       0.3049      0.00000
      4       0.3687      0.00000
      5       0.1189      0.00000
      6       0.0256      0.00000
      7      -1.2333      0.00000
      8       0.8547      0.00000
      9      -0.3840      0.00000
     10       0.2438      0.00000
     11      -0.1506      0.00000
     12       1.0731      0.00000
     13       0.8175      0.00000
     14      -1.0100      0.00000
     15      -0.7642      0.00000
     16      -0.5776      0.00000

 k-point  36 :       0.0000   -0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0336      0.00000
      2      -0.2417      0.00000
      3      -0.4795      0.00000
      4       0.7216      0.00000
      5       0.1483      0.00000
      6       0.2256      0.00000
      7       0.7798      0.00000
      8       0.9734      0.00000
      9      -0.7226      0.00000
     10      -1.8886      0.00000
     11       0.2656      0.00000
     12      -0.0362      0.00000
     13       1.6890      0.00000
     14      -0.4143      0.00000
     15      -1.1135      0.00000
     16       0.3675      0.00000

 k-point  37 :       0.2857    0.0000   -0.4286
  band No.  band energies     occupation 
      1      -0.0063      0.00000
      2       0.0702      0.00000
      3       0.0490      0.00000
      4      -0.0117      0.00000
      5       0.1879      0.00000
      6       0.2051      0.00000
      7       1.0698      0.00000
      8      -0.7292      0.00000
      9       0.1464      0.00000
     10      -0.0388      0.00000
     11       0.4148      0.00000
     12      -0.9784      0.00000
     13      -1.2024      0.00000
     14       0.7544      0.00000
     15       0.5573      0.00000
     16       0.5837      0.00000

 k-point  38 :       0.2857   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.2437      0.00000
      2       0.4576      0.00000
      3       0.8413      0.00000
      4      -0.2242      0.00000
      5       0.1417      0.00000
      6       0.0138      0.00000
      7      -1.0828      0.00000
      8      -0.9628      0.00000
      9       0.7479      0.00000
     10       1.9353      0.00000
     11      -0.2549      0.00000
     12       0.2831      0.00000
     13      -1.7235      0.00000
     14       0.2863      0.00000
     15       1.0774      0.00000
     16      -0.6670      0.00000

 k-point  39 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0817      0.00000
      2       0.2937      0.00000
      3       0.1534      0.00000
      4       0.1976      0.00000
      5       0.1291      0.00000
      6       0.0004      0.00000
      7      -0.0461      0.00000
      8       0.0729      0.00000
      9      -0.0946      0.00000
     10       0.0790      0.00000
     11       0.1029      0.00000
     12       0.1528      0.00000
     13      -0.2432      0.00000
     14       0.1213      0.00000
     15      -0.3811      0.00000
     16      -0.0228      0.00000

 k-point  40 :       0.0000   -0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.1195      0.00000
      2      -0.2380      0.00000
      3      -0.4629      0.00000
      4      -0.0027      0.00000
      5       0.1707      0.00000
      6       0.7654      0.00000
      7       1.6180      0.00000
      8       0.6755      0.00000
      9      -0.9334      0.00000
     10      -1.4902      0.00000
     11      -0.6785      0.00000
     12      -1.5599      0.00000
     13       2.1453      0.00000
     14      -1.0918      0.00000
     15       1.6003      0.00000
     16       1.9012      0.00000

 k-point  41 :       0.4286   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.2965      0.00000
      2       0.5455      0.00000
      3       0.8149      0.00000
      4       0.2063      0.00000
      5       0.1187      0.00000
      6      -0.3988      0.00000
      7      -1.7129      0.00000
      8      -0.7467      0.00000
      9       0.9701      0.00000
     10       1.5777      0.00000
     11       0.6858      0.00000
     12       1.5473      0.00000
     13      -2.2166      0.00000
     14       1.0680      0.00000
     15      -1.6126      0.00000
     16      -1.9813      0.00000

 k-point  42 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.0653      0.00000
      2       0.1839      0.00000
      3       0.2932      0.00000
      4       0.0804      0.00000
      5       0.1452      0.00000
      6       0.0990      0.00000
      7       0.1093      0.00000
      8      -0.0406      0.00000
      9      -0.1802      0.00000
     10       0.1154      0.00000
     11       0.0910      0.00000
     12       0.1638      0.00000
     13      -0.1054      0.00000
     14      -0.3601      0.00000
     15      -0.0923      0.00000
     16       0.2264      0.00000

 k-point  43 :       0.0000    0.4286    0.4286
  band No.  band energies     occupation 
      1       0.1266      0.00000
      2       0.0760      0.00000
      3       0.9259      0.00000
      4      -0.5684      0.00000
      5       0.1502      0.00000
      6       0.1429      0.00000
      7      -0.1307      0.00000
      8       0.4629      0.00000
      9      -0.4367      0.00000
     10       0.5808      0.00000
     11      -0.5530      0.00000
     12       0.1612      0.00000
     13       1.0621      0.00000
     14      -1.1538      0.00000
     15       0.0039      0.00000
     16       0.3013      0.00000

 k-point  44 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.0673      0.00000
      2       0.1786      0.00000
      3       0.2035      0.00000
      4       0.1755      0.00000
      5       0.1476      0.00000
      6       0.1495      0.00000
      7       0.0334      0.00000
      8      -0.0747      0.00000
      9      -0.1225      0.00000
     10       0.1246      0.00000
     11       0.1016      0.00000
     12       0.0222      0.00000
     13      -0.1415      0.00000
     14      -0.1313      0.00000
     15      -0.1272      0.00000
     16      -0.0041      0.00000

 k-point  45 :       0.0000   -0.4286    0.4286
  band No.  band energies     occupation 
      1       0.0817      0.00000
      2      -0.0835      0.00000
      3       0.9513      0.00000
      4      -0.5543      0.00000
      5       0.1625      0.00000
      6       0.1722      0.00000
      7       0.0285      0.00000
      8       0.7893      0.00000
      9      -0.5061      0.00000
     10      -1.6163      0.00000
     11       1.1896      0.00000
     12       0.5594      0.00000
     13       1.6654      0.00000
     14      -2.1739      0.00000
     15      -1.2630      0.00000
     16       1.4648      0.00000

 k-point  46 :       0.1429   -0.4286   -0.4286
  band No.  band energies     occupation 
      1       0.1669      0.00000
      2       0.2358      0.00000
      3       0.9159      0.00000
      4      -0.5054      0.00000
      5       0.1382      0.00000
      6       0.1149      0.00000
      7      -0.3829      0.00000
      8      -0.7334      0.00000
      9       0.5212      0.00000
     10       1.8543      0.00000
     11      -1.3835      0.00000
     12      -0.2019      0.00000
     13      -1.7482      0.00000
     14       1.9481      0.00000
     15       1.2792      0.00000
     16      -1.5603      0.00000

 k-point  47 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.2303      0.00000
      2       0.5554      0.00000
      3       0.4402      0.00000
      4       0.0036      0.00000
      5       0.0471      0.00000
      6      -0.0614      0.00000
      7      -1.5276      0.00000
      8      -0.5729      0.00000
      9       1.2719      0.00000
     10       0.0413      0.00000
     11       0.0586      0.00000
     12       2.2662      0.00000
     13      -0.7310      0.00000
     14       0.4045      0.00000
     15      -1.8346      0.00000
     16      -1.7229      0.00000

 k-point  48 :       0.1429    0.4286    0.2857
  band No.  band energies     occupation 
      1       0.0967      0.00000
      2       0.1661      0.00000
      3       0.6171      0.00000
      4      -0.3359      0.00000
      5       0.1320      0.00000
      6       0.1351      0.00000
      7      -0.0725      0.00000
      8       0.1239      0.00000
      9      -0.0549      0.00000
     10       0.0994      0.00000
     11      -0.0427      0.00000
     12      -0.0107      0.00000
     13      -0.1523      0.00000
     14       0.1045      0.00000
     15      -0.0285      0.00000
     16      -0.0855      0.00000

 k-point  49 :       0.2857    0.1429    0.4286
  band No.  band energies     occupation 
      1       0.0739      0.00000
      2       0.4334      0.00000
      3      -0.0052      0.00000
      4       0.0772      0.00000
      5       0.0892      0.00000
      6       0.1368      0.00000
      7       0.0686      0.00000
      8       0.0845      0.00000
      9      -0.1611      0.00000
     10       0.1335      0.00000
     11       0.0640      0.00000
     12      -0.1646      0.00000
     13       0.0870      0.00000
     14      -0.2220      0.00000
     15      -0.0264      0.00000
     16      -0.0596      0.00000

 k-point  50 :       0.1429    0.2857   -0.1429
  band No.  band energies     occupation 
      1      -0.0796      0.00000
      2       0.1285      0.00000
      3      -0.2733      0.00000
      4       0.0699      0.00000
      5       0.2529      0.00000
      6       0.2923      0.00000
      7       1.6287      0.00000
      8       0.4075      0.00000
      9      -1.2111      0.00000
     10       0.0373      0.00000
     11       0.0396      0.00000
     12      -2.2404      0.00000
     13       0.4389      0.00000
     14      -0.5629      0.00000
     15       1.7822      0.00000
     16       1.9055      0.00000

 k-point  51 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.2564      0.00000
      2       0.4646      0.00000
      3       0.6963      0.00000
      4       0.2483      0.00000
      5       0.0693      0.00000
      6      -0.2094      0.00000
      7      -1.5451      0.00000
      8      -0.6206      0.00000
      9       0.9604      0.00000
     10       0.3436      0.00000
     11       0.8672      0.00000
     12       0.9537      0.00000
     13      -0.1594      0.00000
     14      -0.6617      0.00000
     15      -0.6658      0.00000
     16      -0.7367      0.00000

 k-point  52 :       0.1429   -0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0004      0.00000
      2      -0.0298      0.00000
      3      -0.0943      0.00000
      4       0.3843      0.00000
      5       0.1251      0.00000
      6       0.2025      0.00000
      7       0.5558      0.00000
      8       0.3735      0.00000
      9      -0.3735      0.00000
     10      -0.6369      0.00000
     11      -0.8403      0.00000
     12       0.6464      0.00000
     13       0.5663      0.00000
     14      -0.2946      0.00000
     15       0.2481      0.00000
     16      -0.9546      0.00000

 k-point  53 :       0.2857    0.1429   -0.4286
  band No.  band energies     occupation 
      1      -0.0078      0.00000
      2       0.0203      0.00000
      3       0.1471      0.00000
      4       0.0063      0.00000
      5       0.1624      0.00000
      6       0.2504      0.00000
      7       0.9983      0.00000
      8      -1.3066      0.00000
      9       0.7669      0.00000
     10      -0.6817      0.00000
     11       1.4741      0.00000
     12      -0.9744      0.00000
     13      -1.6301      0.00000
     14       0.1692      0.00000
     15       0.9980      0.00000
     16       1.1827      0.00000

 k-point  54 :       0.1429    0.4286   -0.1429
  band No.  band energies     occupation 
      1      -0.0871      0.00000
      2      -0.0502      0.00000
      3      -0.3718      0.00000
      4      -0.0317      0.00000
      5       0.2814      0.00000
      6       0.4669      0.00000
      7       1.4206      0.00000
      8       0.6259      0.00000
      9      -1.0039      0.00000
     10      -0.2793      0.00000
     11      -0.5880      0.00000
     12      -1.0092      0.00000
     13       0.0300      0.00000
     14       0.4859      0.00000
     15       0.6978      0.00000
     16       0.5387      0.00000

 k-point  55 :       0.2857   -0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.1917      0.00000
      2       0.3217      0.00000
      3       0.6725      0.00000
      4      -0.1390      0.00000
      5       0.1724      0.00000
      6      -0.0607      0.00000
      7      -0.7648      0.00000
      8      -0.1798      0.00000
      9       0.2199      0.00000
     10       0.6915      0.00000
     11       0.9437      0.00000
     12      -0.6286      0.00000
     13      -0.5029      0.00000
     14       0.2381      0.00000
     15      -0.6475      0.00000
     16       0.8689      0.00000

 k-point  56 :      -0.4286   -0.2857    0.4286
  band No.  band energies     occupation 
      1       0.1531      0.00000
      2       0.5335      0.00000
      3       0.0792      0.00000
      4       0.3978      0.00000
      5       0.1128      0.00000
      6      -0.1123      0.00000
      7      -1.0835      0.00000
      8       1.3908      0.00000
      9      -0.9550      0.00000
     10       0.9358      0.00000
     11      -1.1262      0.00000
     12       0.4868      0.00000
     13       1.7407      0.00000
     14      -0.5901      0.00000
     15      -1.1594      0.00000
     16      -1.0653      0.00000

 k-point  57 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.1559      0.00000
      2       0.2719      0.00000
      3       0.5799      0.00000
      4       0.2000      0.00000
      5       0.0909      0.00000
      6      -0.0370      0.00000
      7      -1.0300      0.00000
      8      -0.5655      0.00000
      9       0.9795      0.00000
     10      -0.0119      0.00000
     11       0.0774      0.00000
     12       1.6356      0.00000
     13      -0.5596      0.00000
     14      -0.3691      0.00000
     15      -0.4737      0.00000
     16      -1.3023      0.00000

 k-point  58 :       0.1429   -0.4286    0.4286
  band No.  band energies     occupation 
      1       0.1149      0.00000
      2       0.0817      0.00000
      3       0.6466      0.00000
      4      -0.2243      0.00000
      5       0.1542      0.00000
      6       0.1090      0.00000
      7      -0.1621      0.00000
      8       0.2051      0.00000
      9      -0.1523      0.00000
     10       0.4865      0.00000
     11      -0.4713      0.00000
     12       0.0769      0.00000
     13       0.2303      0.00000
     14      -0.2457      0.00000
     15      -0.0753      0.00000
     16      -0.0546      0.00000

 k-point  59 :       0.4286    0.1429   -0.4286
  band No.  band energies     occupation 
      1       0.0658      0.00000
      2       0.2136      0.00000
      3       0.1041      0.00000
      4       0.2553      0.00000
      5       0.1485      0.00000
      6       0.1050      0.00000
      7       0.0731      0.00000
      8      -0.0313      0.00000
      9      -0.1699      0.00000
     10       0.2077      0.00000
     11       0.1008      0.00000
     12      -0.1941      0.00000
     13      -0.1225      0.00000
     14      -0.0495      0.00000
     15      -0.1229      0.00000
     16       0.0961      0.00000

 k-point  60 :       0.2857    0.4286   -0.1429
  band No.  band energies     occupation 
      1      -0.0036      0.00000
      2       0.0958      0.00000
      3      -0.0775      0.00000
      4       0.0208      0.00000
      5       0.2040      0.00000
      6       0.2787      0.00000
      7       1.0048      0.00000
      8       0.4450      0.00000
      9      -1.0657      0.00000
     10       0.2238      0.00000
     11       0.0612      0.00000
     12      -1.6683      0.00000
     13       0.5861      0.00000
     14      -0.0443      0.00000
     15       0.4640      0.00000
     16       0.9091      0.00000

 k-point  61 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.0884      0.00000
      2       0.1468      0.00000
      3       0.3248      0.00000
      4       0.1817      0.00000
      5       0.0846      0.00000
      6       0.1178      0.00000
      7      -0.1433      0.00000
      8       0.0956      0.00000
      9      -0.1163      0.00000
     10       0.0725      0.00000
     11       0.0591      0.00000
     12       0.1643      0.00000
     13      -0.0823      0.00000
     14      -0.2110      0.00000
     15      -0.1215      0.00000
     16      -0.0491      0.00000

 k-point  62 :       0.1429   -0.2857    0.4286
  band No.  band energies     occupation 
      1       0.0045      0.00000
      2      -0.0812      0.00000
      3      -0.2067      0.00000
      4       0.4287      0.00000
      5       0.1294      0.00000
      6       0.1438      0.00000
      7       0.7192      0.00000
      8       0.9297      0.00000
      9      -0.9724      0.00000
     10      -1.3843      0.00000
     11       0.4073      0.00000
     12      -0.4409      0.00000
     13       1.4518      0.00000
     14      -0.4180      0.00000
     15      -0.5358      0.00000
     16       0.6911      0.00000

 k-point  63 :       0.4286    0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.0668      0.00000
      2       0.2240      0.00000
      3       0.1074      0.00000
      4       0.2937      0.00000
      5       0.1117      0.00000
      6       0.1390      0.00000
      7       0.0065      0.00000
      8      -0.0536      0.00000
      9      -0.1284      0.00000
     10       0.2469      0.00000
     11       0.2419      0.00000
     12      -0.2986      0.00000
     13      -0.2385      0.00000
     14       0.0297      0.00000
     15      -0.1496      0.00000
     16       0.2539      0.00000

 k-point  64 :       0.2857   -0.2857   -0.4286
  band No.  band energies     occupation 
      1       0.1997      0.00000
      2       0.2785      0.00000
      3       0.8455      0.00000
      4      -0.0929      0.00000
      5       0.1076      0.00000
      6       0.1001      0.00000
      7      -1.0832      0.00000
      8      -0.9082      0.00000
      9       1.0137      0.00000
     10       1.4463      0.00000
     11      -0.3701      0.00000
     12       0.5941      0.00000
     13      -1.2783      0.00000
     14       0.0321      0.00000
     15       0.5168      0.00000
     16      -1.0314      0.00000


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


    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0325: real time      0.0325
    STRESS:  cpu time      0.4969: real time      0.4969
    FORCOR:  cpu time      0.0327: real time      0.0327
    OFIELD:  cpu time      0.0002: real time      0.0001
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0328: real time      0.0328
    STRESS:  cpu time      0.4958: real time      0.4958
    FORCOR:  cpu time      0.0323: real time      0.0323
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0321: real time      0.0321
    STRESS:  cpu time      0.4950: real time      0.4950
    FORCOR:  cpu time      0.0327: real time      0.0327
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0325: real time      0.0325
    STRESS:  cpu time      0.4965: real time      0.4965
    FORCOR:  cpu time      0.0326: real time      0.0326
    OFIELD:  cpu time      0.0001: real time      0.0001

 INTERNAL STRAIN TENSOR  FOR ION    2  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
    -0.26119  0.00000  0.00000
     0.00000 -0.82753  4.73119
     0.00000  4.73119 -0.82753


 POSITION                   FORCE-CONSTANT FOR ION    2 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      1.40250      1.36250      1.36250         5.317266      0.000000      0.000000
      0.00000      0.00000      0.00000        -5.317266     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


 BORN EFFECTIVE CHARGE FOR ION    2 DIRECTION 1 :   2.047   0.000   0.000
                   rigid augmentation           :  -8.045   0.000   0.000
                   ionic contribution           :  12.000   0.000   0.000
                   Berry contribution           :  -1.908  -0.000  -0.000


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


 Linear response progress:
  Degree of freedom:   4/  4
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


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



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


   POT+DIJ:  cpu time      0.6641: real time      0.6641
    HAMIL1:  cpu time      0.8058: real time      0.8059
    LRDIAG:  cpu time      0.0996: real time      0.0996
    LRDIIS:  cpu time      2.7120: real time      2.7121
    LRDIAG:  cpu time      0.0999: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time      4.3831: real time      4.3835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00837788
  -V(xc)+E(xc)   XCENC  =         0.00006002
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20334610
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21166397 eV

  energy without entropy =       -0.21166397


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


   POT+DIJ:  cpu time      0.6615: real time      0.6615
    HAMIL1:  cpu time      0.8245: real time      0.8246
    LRDIAG:  cpu time      0.0998: real time      0.0998
    LRDIIS:  cpu time      3.0780: real time      3.0781
    LRDIAG:  cpu time      0.1001: real time      0.1001
    MIXING:  cpu time      0.0018: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.2995: real time      5.2998

 Broyden mixing:
  rms(total) = 0.54780E+00    rms(broyden)= 0.54769E+00
  rms(prec ) = 0.69549E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00837788
  -V(xc)+E(xc)   XCENC  =         0.00006002
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20148964
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20980751 eV

  energy without entropy =       -0.20980751


----------------------------------------- Iteration    8(   3)  ---------------------------------------


   POT+DIJ:  cpu time      0.6682: real time      0.6683
    HAMIL1:  cpu time      0.8220: real time      0.8220
    LRDIAG:  cpu time      0.0999: real time      0.0999
    LRDIIS:  cpu time      3.6168: real time      3.6171
    LRDIAG:  cpu time      0.0999: real time      0.0999
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.8426: real time      5.8431

 Broyden mixing:
  rms(total) = 0.32316E+00    rms(broyden)= 0.32316E+00
  rms(prec ) = 0.41907E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4123
  2.4123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00794697
  -V(xc)+E(xc)   XCENC  =         0.00005609
  PAW double counting   =         0.00038887       -0.00038932
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20162141
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20951275 eV

  energy without entropy =       -0.20951275


----------------------------------------- Iteration    8(   4)  ---------------------------------------


   POT+DIJ:  cpu time      0.6639: real time      0.6640
    HAMIL1:  cpu time      0.8377: real time      0.8377
    LRDIAG:  cpu time      0.1130: real time      0.1130
    LRDIIS:  cpu time      3.5569: real time      3.5571
    LRDIAG:  cpu time      0.0999: real time      0.0999
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      5.8087: real time      5.8091

 Broyden mixing:
  rms(total) = 0.15158E-01    rms(broyden)= 0.15151E-01
  rms(prec ) = 0.33045E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7495
  0.9687  2.5302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00734517
  -V(xc)+E(xc)   XCENC  =         0.00005068
  PAW double counting   =         0.00214797       -0.00214905
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20180114
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20909671 eV

  energy without entropy =       -0.20909671


----------------------------------------- Iteration    8(   5)  ---------------------------------------


   POT+DIJ:  cpu time      0.6699: real time      0.6699
    HAMIL1:  cpu time      0.8244: real time      0.8244
    LRDIAG:  cpu time      0.0998: real time      0.0998
    LRDIIS:  cpu time      3.6830: real time      3.6831
    LRDIAG:  cpu time      0.0998: real time      0.0998
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.9125: real time      5.9128

 Broyden mixing:
  rms(total) = 0.81298E-02    rms(broyden)= 0.81292E-02
  rms(prec ) = 0.16150E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0438
  1.0184  2.4633  2.6499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00732341
  -V(xc)+E(xc)   XCENC  =         0.00005045
  PAW double counting   =         0.00226329       -0.00226414
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20180771
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20908152 eV

  energy without entropy =       -0.20908152


----------------------------------------- Iteration    8(   6)  ---------------------------------------


   POT+DIJ:  cpu time      0.6640: real time      0.6640
    HAMIL1:  cpu time      0.8242: real time      0.8242
    LRDIAG:  cpu time      0.0998: real time      0.0998
    LRDIIS:  cpu time      3.5942: real time      3.5943
    LRDIAG:  cpu time      0.0998: real time      0.0998
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      5.8177: real time      5.8180

 Broyden mixing:
  rms(total) = 0.18181E-02    rms(broyden)= 0.18180E-02
  rms(prec ) = 0.38192E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8700
  2.5806  2.4416  1.0389  1.4188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00732355
  -V(xc)+E(xc)   XCENC  =         0.00005042
  PAW double counting   =         0.00228143       -0.00228202
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20180780
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20908152 eV

  energy without entropy =       -0.20908152

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000

 k-point   2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0297      0.00000
      2      -0.0604      0.00000
      3       0.2802      0.00000
      4      -0.2723      0.00000
      5       0.0161      0.00000
      6       0.0093      0.00000
      7       0.6347      0.00000
      8       0.2011      0.00000
      9      -0.5062      0.00000
     10      -0.2390      0.00000
     11      -0.1611      0.00000
     12       0.1072      0.00000
     13      -0.5069      0.00000
     14       0.4041      0.00000
     15       0.3544      0.00000
     16       0.2349      0.00000

 k-point   3 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0297      0.00000
      2      -0.2476      0.00000
      3       0.2434      0.00000
      4       0.0640      0.00000
      5      -0.0112      0.00000
      6      -0.0198      0.00000
      7      -0.6750      0.00000
      8       0.5805      0.00000
      9      -0.2057      0.00000
     10       0.1627      0.00000
     11       0.5352      0.00000
     12       0.5122      0.00000
     13      -0.4798      0.00000
     14      -0.2915      0.00000
     15      -0.4116      0.00000
     16      -0.1674      0.00000

 k-point   4 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.1125      0.00000
      2      -0.2023      0.00000
      3      -0.2431      0.00000
      4       0.2802      0.00000
      5       0.0500      0.00000
      6       0.0134      0.00000
      7       0.8143      0.00000
      8       0.5934      0.00000
      9      -0.4597      0.00000
     10      -0.6928      0.00000
     11       0.3355      0.00000
     12      -1.5594      0.00000
     13      -0.2913      0.00000
     14       1.1018      0.00000
     15       0.2981      0.00000
     16      -0.2035      0.00000

 k-point   5 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.1132      0.00000
      2       0.1228      0.00000
      3      -0.1459      0.00000
      4       0.2139      0.00000
      5      -0.0222      0.00000
      6      -0.0614      0.00000
      7      -0.8205      0.00000
      8       0.4757      0.00000
      9      -0.6066      0.00000
     10       0.6674      0.00000
     11       1.5454      0.00000
     12      -0.1180      0.00000
     13       0.0428      0.00000
     14      -0.2644      0.00000
     15      -1.0839      0.00000
     16       0.2280      0.00000

 k-point   6 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.2033      0.00000
      2      -0.3097      0.00000
      3      -0.4353      0.00000
      4       0.4114      0.00000
      5       0.0604      0.00000
      6      -0.0256      0.00000
      7       1.0707      0.00000
      8       0.8761      0.00000
      9      -0.4328      0.00000
     10      -0.8782      0.00000
     11       0.4022      0.00000
     12      -1.9235      0.00000
     13      -0.5039      0.00000
     14       0.2013      0.00000
     15       0.9618      0.00000
     16      -0.3225      0.00000

 k-point   7 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.2057      0.00000
      2       0.5402      0.00000
      3       0.3215      0.00000
      4      -0.4746      0.00000
      5      -0.0252      0.00000
      6      -0.0721      0.00000
      7      -1.0449      0.00000
      8       0.4094      0.00000
      9      -0.8954      0.00000
     10       0.8988      0.00000
     11       1.9003      0.00000
     12      -0.4769      0.00000
     13       0.5131      0.00000
     14      -0.0901      0.00000
     15       0.2317      0.00000
     16      -0.9137      0.00000

 k-point   8 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0000      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000

 k-point   9 :       0.0000    0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000

 k-point  10 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0764      0.00000
      2      -0.0040      0.00000
      3      -0.1472      0.00000
      4      -0.0238      0.00000
      5       0.0529      0.00000
      6       0.0323      0.00000
      7       0.9879      0.00000
      8       0.1963      0.00000
      9      -0.6773      0.00000
     10      -0.2950      0.00000
     11       0.1329      0.00000
     12      -0.2092      0.00000
     13      -1.5390      0.00000
     14       0.7619      0.00000
     15       0.9162      0.00000
     16      -0.0088      0.00000

 k-point  11 :       0.0000    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0766      0.00000
      2      -0.0573      0.00000
      3       0.0928      0.00000
      4       0.1502      0.00000
      5      -0.0543      0.00000
      6      -0.0399      0.00000
      7      -0.9816      0.00000
      8       0.8489      0.00000
      9      -0.3752      0.00000
     10       0.2376      0.00000
     11      -0.0164      0.00000
     12       0.5035      0.00000
     13       1.1039      0.00000
     14      -0.6675      0.00000
     15      -0.9519      0.00000
     16       0.0647      0.00000

 k-point  12 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
      1      -0.0347      0.00000
      2       0.0086      0.00000
      3      -0.3827      0.00000
      4       0.3308      0.00000
      5       0.0196      0.00000
      6      -0.0004      0.00000
      7       0.2700      0.00000
      8      -0.5915      0.00000
      9       0.6679      0.00000
     10      -0.6823      0.00000
     11       0.2102      0.00000
     12      -0.8611      0.00000
     13       0.7840      0.00000
     14       0.4039      0.00000
     15      -0.0766      0.00000
     16      -0.8421      0.00000

 k-point  13 :       0.1429   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.0763      0.00000
      2      -0.0119      0.00000
      3      -0.1416      0.00000
      4      -0.0195      0.00000
      5       0.0523      0.00000
      6       0.0315      0.00000
      7       0.9551      0.00000
      8       0.3699      0.00000
      9      -0.8160      0.00000
     10      -0.2840      0.00000
     11       0.1200      0.00000
     12      -0.6079      0.00000
     13      -1.1082      0.00000
     14       0.6793      0.00000
     15       0.9480      0.00000
     16       0.0342      0.00000

 k-point  14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.1609      0.00000
      2      -0.3464      0.00000
      3      -0.2492      0.00000
      4       0.0753      0.00000
      5       0.1455      0.00000
      6       0.1201      0.00000
      7       1.1936      0.00000
      8      -0.4866      0.00000
      9       0.3132      0.00000
     10      -0.6051      0.00000
     11       0.8518      0.00000
     12      -1.5412      0.00000
     13      -1.4618      0.00000
     14       1.0591      0.00000
     15       0.1575      0.00000
     16       0.4085      0.00000

 k-point  15 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.1624      0.00000
      2       0.4608      0.00000
      3       0.2691      0.00000
      4      -0.2040      0.00000
      5      -0.2184      0.00000
      6      -0.0597      0.00000
      7      -1.1619      0.00000
      8       0.7827      0.00000
      9      -0.6564      0.00000
     10       0.6208      0.00000
     11      -0.6734      0.00000
     12       1.6439      0.00000
     13       1.0932      0.00000
     14      -0.9429      0.00000
     15       0.3362      0.00000
     16      -0.9159      0.00000

 k-point  16 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.1303      0.00000
      2      -0.3465      0.00000
      3      -0.5811      0.00000
      4       0.7991      0.00000
      5       0.0232      0.00000
      6      -0.0136      0.00000
      7       0.6134      0.00000
      8       1.0833      0.00000
      9      -0.7669      0.00000
     10      -0.9500      0.00000
     11      -1.6840      0.00000
     12       1.2674      0.00000
     13       0.5029      0.00000
     14       0.0106      0.00000
     15      -0.9705      0.00000
     16      -0.0459      0.00000

 k-point  17 :       0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.1610      0.00000
      2      -0.3329      0.00000
      3      -0.2570      0.00000
      4       0.0510      0.00000
      5       0.0480      0.00000
      6       0.2354      0.00000
      7       1.1824      0.00000
      8      -0.8047      0.00000
      9       0.6466      0.00000
     10      -0.5901      0.00000
     11       0.6308      0.00000
     12      -1.6721      0.00000
     13      -1.1232      0.00000
     14       0.9276      0.00000
     15       0.9701      0.00000
     16      -0.2746      0.00000

 k-point  18 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.1710      0.00000
      2      -0.3582      0.00000
      3      -0.2655      0.00000
      4      -0.0901      0.00000
      5       0.0606      0.00000
      6       0.1814      0.00000
      7       1.2854      0.00000
      8      -0.4716      0.00000
      9       0.4864      0.00000
     10      -0.6597      0.00000
     11       0.6898      0.00000
     12      -1.9752      0.00000
     13      -0.6642      0.00000
     14       1.4117      0.00000
     15       0.5843      0.00000
     16      -0.7136      0.00000

 k-point  19 :       0.0000   -0.4286    0.1429
  band No.  band energies     occupation 
      1       0.1732      0.00000
      2       0.4367      0.00000
      3       0.2743      0.00000
      4       0.1125      0.00000
      5      -0.0674      0.00000
      6      -0.3036      0.00000
      7      -1.2394      0.00000
      8       0.6054      0.00000
      9      -0.6786      0.00000
     10       0.6876      0.00000
     11      -0.4195      0.00000
     12       1.6360      0.00000
     13       0.6500      0.00000
     14      -1.1054      0.00000
     15      -0.8535      0.00000
     16       0.7577      0.00000

 k-point  20 :       0.1429    0.0000   -0.4286
  band No.  band energies     occupation 
      1      -0.2111      0.00000
      2      -0.3926      0.00000
      3      -0.5608      0.00000
      4       0.0405      0.00000
      5      -0.0132      0.00000
      6       0.3456      0.00000
      7       1.3516      0.00000
      8       1.2353      0.00000
      9      -0.9808      0.00000
     10      -0.8513      0.00000
     11      -2.2659      0.00000
     12       1.6849      0.00000
     13      -0.6818      0.00000
     14       0.5149      0.00000
     15      -0.8834      0.00000
     16       1.4725      0.00000

 k-point  21 :       0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.1711      0.00000
      2      -0.3543      0.00000
      3      -0.2619      0.00000
      4      -0.0715      0.00000
      5       0.0549      0.00000
      6       0.1694      0.00000
      7       1.2765      0.00000
      8      -0.6441      0.00000
      9       0.6663      0.00000
     10      -0.6579      0.00000
     11       0.3988      0.00000
     12      -1.6747      0.00000
     13      -0.6723      0.00000
     14       1.0237      0.00000
     15       0.9117      0.00000
     16      -0.7251      0.00000

 k-point  22 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0858      0.00000
      2      -0.1941      0.00000
      3      -0.3385      0.00000
      4       0.4143      0.00000
      5       0.0368      0.00000
      6       0.0017      0.00000
      7       0.6397      0.00000
      8      -0.3385      0.00000
      9       0.3081      0.00000
     10      -0.5443      0.00000
     11       0.7372      0.00000
     12      -1.5514      0.00000
     13      -0.2180      0.00000
     14       0.9038      0.00000
     15      -0.1025      0.00000
     16      -0.0312      0.00000

 k-point  23 :       0.0000   -0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0868      0.00000
      2       0.5436      0.00000
      3       0.1594      0.00000
      4      -0.5708      0.00000
      5      -0.0517      0.00000
      6      -0.0024      0.00000
      7      -0.6278      0.00000
      8       0.4168      0.00000
      9      -0.4104      0.00000
     10       0.5335      0.00000
     11      -0.3159      0.00000
     12       1.2081      0.00000
     13       0.0715      0.00000
     14      -0.8481      0.00000
     15       0.0556      0.00000
     16       0.1058      0.00000

 k-point  24 :       0.1429    0.0000   -0.2857
  band No.  band energies     occupation 
      1      -0.1892      0.00000
      2      -0.5650      0.00000
      3      -0.4525      0.00000
      4       0.4843      0.00000
      5       0.0205      0.00000
      6       0.2252      0.00000
      7       1.3506      0.00000
      8       0.9293      0.00000
      9      -1.0871      0.00000
     10      -0.6181      0.00000
     11      -2.1510      0.00000
     12       0.3269      0.00000
     13       0.2262      0.00000
     14      -0.5140      0.00000
     15       1.0191      0.00000
     16       0.8680      0.00000

 k-point  25 :      -0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.0859      0.00000
      2      -0.1492      0.00000
      3      -0.2953      0.00000
      4       0.3258      0.00000
      5       0.0413      0.00000
      6      -0.0004      0.00000
      7       0.6504      0.00000
      8      -0.4421      0.00000
      9       0.4011      0.00000
     10      -0.5275      0.00000
     11       0.2939      0.00000
     12      -0.0732      0.00000
     13      -1.2532      0.00000
     14       0.8987      0.00000
     15      -0.0293      0.00000
     16      -0.1287      0.00000

 k-point  26 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2      -0.1995      0.00000
      3       0.1610      0.00000
      4       0.0485      0.00000
      5      -0.0017      0.00000
      6      -0.0058      0.00000
      7      -0.0455      0.00000
      8       0.1011      0.00000
      9      -0.0425      0.00000
     10      -0.0795      0.00000
     11       0.2313      0.00000
     12       0.1415      0.00000
     13      -0.3823      0.00000
     14       0.0868      0.00000
     15      -0.0450      0.00000
     16       0.0920      0.00000

 k-point  27 :       0.0000   -0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0015      0.00000
      4       0.0013      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16       0.0000      0.00000

 k-point  28 :      -0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0000      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000

 k-point  29 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000

 k-point  30 :       0.0000    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0001      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000

 k-point  31 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0744      0.00000
      2      -0.1064      0.00000
      3      -0.0416      0.00000
      4      -0.2306      0.00000
      5       0.0573      0.00000
      6       0.1579      0.00000
      7       1.0001      0.00000
      8      -0.6750      0.00000
      9       0.0651      0.00000
     10      -0.0405      0.00000
     11       0.1343      0.00000
     12      -0.6825      0.00000
     13      -1.2984      0.00000
     14       0.7823      0.00000
     15       0.8495      0.00000
     16       0.8620      0.00000

 k-point  32 :       0.0000    0.4286    0.2857
  band No.  band energies     occupation 
      1       0.0747      0.00000
      2       0.1085      0.00000
      3       0.1379      0.00000
      4       0.1340      0.00000
      5      -0.0305      0.00000
      6      -0.1943      0.00000
      7      -0.9768      0.00000
      8       0.8427      0.00000
      9      -0.2642      0.00000
     10       0.1144      0.00000
     11      -0.1804      0.00000
     12       0.7617      0.00000
     13       1.0910      0.00000
     14      -0.6535      0.00000
     15      -0.8439      0.00000
     16      -0.8204      0.00000

 k-point  33 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.0406      0.00000
      2      -0.1372      0.00000
      3      -0.6559      0.00000
      4       0.7318      0.00000
      5       0.0223      0.00000
      6      -0.0017      0.00000
      7       0.1298      0.00000
      8       0.8047      0.00000
      9      -0.5669      0.00000
     10      -1.8253      0.00000
     11       1.3482      0.00000
     12      -0.2645      0.00000
     13       1.0778      0.00000
     14      -0.5747      0.00000
     15      -0.6336      0.00000
     16      -0.2432      0.00000

 k-point  34 :       0.1429   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.0744      0.00000
      2      -0.0982      0.00000
      3      -0.1247      0.00000
      4      -0.1826      0.00000
      5       0.0217      0.00000
      6       0.2188      0.00000
      7       0.9847      0.00000
      8      -0.8467      0.00000
      9       0.2615      0.00000
     10      -0.1006      0.00000
     11       0.2117      0.00000
     12      -0.8541      0.00000
     13      -1.1221      0.00000
     14       0.6654      0.00000
     15       0.9020      0.00000
     16       0.9120      0.00000

 k-point  35 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0800      0.00000
      2      -0.1571      0.00000
      3      -0.0616      0.00000
      4      -0.2572      0.00000
      5       0.0461      0.00000
      6       0.0646      0.00000
      7       1.1851      0.00000
      8      -0.6661      0.00000
      9       0.1086      0.00000
     10      -0.0525      0.00000
     11       0.2357      0.00000
     12      -0.9425      0.00000
     13      -1.2036      0.00000
     14       1.0377      0.00000
     15       0.5995      0.00000
     16       0.6201      0.00000

 k-point  36 :       0.0000   -0.4286    0.2857
  band No.  band energies     occupation 
      1       0.0810      0.00000
      2       0.1541      0.00000
      3       0.1403      0.00000
      4       0.1963      0.00000
      5      -0.0386      0.00000
      6      -0.1141      0.00000
      7      -1.1359      0.00000
      8       0.7740      0.00000
      9      -0.2708      0.00000
     10       0.1525      0.00000
     11      -0.2658      0.00000
     12       0.9698      0.00000
     13       0.9993      0.00000
     14      -0.8831      0.00000
     15      -0.6304      0.00000
     16      -0.5398      0.00000

 k-point  37 :       0.2857    0.0000   -0.4286
  band No.  band energies     occupation 
      1      -0.1378      0.00000
      2      -0.3741      0.00000
      3      -0.6647      0.00000
      4       0.4656      0.00000
      5       0.0108      0.00000
      6       0.1313      0.00000
      7       0.9139      0.00000
      8       0.9855      0.00000
      9      -0.7269      0.00000
     10      -1.9199      0.00000
     11       0.2427      0.00000
     12      -0.1264      0.00000
     13       1.7277      0.00000
     14      -0.3401      0.00000
     15      -1.1327      0.00000
     16       0.4884      0.00000

 k-point  38 :       0.2857   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.0803      0.00000
      2      -0.1292      0.00000
      3      -0.1295      0.00000
      4      -0.1953      0.00000
      5       0.0279      0.00000
      6       0.0732      0.00000
      7       1.1773      0.00000
      8      -0.8075      0.00000
      9       0.2677      0.00000
     10      -0.1348      0.00000
     11       0.3007      0.00000
     12      -1.0598      0.00000
     13      -1.0547      0.00000
     14       0.8787      0.00000
     15       0.7025      0.00000
     16       0.6168      0.00000

 k-point  39 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0007      0.00000
      2      -0.0254      0.00000
      3       0.0425      0.00000
      4      -0.0646      0.00000
      5      -0.0030      0.00000
      6       0.0293      0.00000
      7      -0.0017      0.00000
      8       0.1167      0.00000
      9      -0.1191      0.00000
     10       0.0669      0.00000
     11       0.0470      0.00000
     12       0.0718      0.00000
     13      -0.2916      0.00000
     14       0.1803      0.00000
     15      -0.0937      0.00000
     16      -0.0073      0.00000

 k-point  40 :       0.0000   -0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0001      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0001      0.00000

 k-point  41 :       0.4286   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0000      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12      -0.0001      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000

 k-point  42 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0001      0.00000
     13      -0.0000      0.00000
     14      -0.0001      0.00000
     15      -0.0000      0.00000
     16       0.0046      0.00000

 k-point  43 :       0.0000    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0001      0.00000
     13      -0.0001      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0031      0.00000

 k-point  44 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.0002      0.00000
      2      -0.0022      0.00000
      3       0.0975      0.00000
      4      -0.1001      0.00000
      5       0.0036      0.00000
      6      -0.0091      0.00000
      7      -0.0101      0.00000
      8       0.1875      0.00000
      9      -0.1841      0.00000
     10       0.0895      0.00000
     11      -0.0774      0.00000
     12      -0.0117      0.00000
     13      -0.1544      0.00000
     14       0.2132      0.00000
     15      -0.0009      0.00000
     16      -0.0119      0.00000

 k-point  45 :       0.0000   -0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0001      0.00000
     12      -0.0001      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0001      0.00000
     16      -0.0001      0.00000

 k-point  46 :       0.1429   -0.4286   -0.4286
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0000      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0001      0.00000
     13      -0.0000      0.00000
     14      -0.0001      0.00000
     15      -0.0000      0.00000
     16      -0.0001      0.00000

 k-point  47 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000

 k-point  48 :       0.1429    0.4286    0.2857
  band No.  band energies     occupation 
      1       0.1533      0.00000
      2       0.2406      0.00000
      3       0.2933      0.00000
      4       0.0164      0.00000
      5      -0.1063      0.00000
      6      -0.1799      0.00000
      7      -1.5802      0.00000
      8      -0.4902      0.00000
      9       1.2333      0.00000
     10       0.0017      0.00000
     11       0.0194      0.00000
     12       2.2530      0.00000
     13      -0.5792      0.00000
     14       0.4792      0.00000
     15      -1.8170      0.00000
     16      -1.8260      0.00000

 k-point  49 :       0.2857    0.1429    0.4286
  band No.  band energies     occupation 
      1      -0.0005      0.00000
      2       0.0045      0.00000
      3       0.0906      0.00000
      4      -0.0899      0.00000
      5      -0.0017      0.00000
      6      -0.0008      0.00000
      7       0.0122      0.00000
      8      -0.1016      0.00000
      9       0.0924      0.00000
     10       0.1175      0.00000
     11      -0.2062      0.00000
     12       0.0753      0.00000
     13       0.0734      0.00000
     14      -0.0280      0.00000
     15      -0.0146      0.00000
     16      -0.0350      0.00000

 k-point  50 :       0.1429    0.2857   -0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0001      0.00000
     16      -0.0000      0.00000

 k-point  51 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0792      0.00000
      2      -0.3190      0.00000
      3       0.1090      0.00000
      4      -0.1981      0.00000
      5       0.0323      0.00000
      6       0.1507      0.00000
      7       1.0743      0.00000
      8      -1.3949      0.00000
      9       0.8762      0.00000
     10      -0.7965      0.00000
     11       1.3434      0.00000
     12      -0.7666      0.00000
     13      -1.8000      0.00000
     14       0.5182      0.00000
     15       1.0453      0.00000
     16       1.1418      0.00000

 k-point  52 :       0.1429   -0.4286    0.2857
  band No.  band energies     occupation 
      1       0.1703      0.00000
      2       0.2924      0.00000
      3       0.5746      0.00000
      4       0.1042      0.00000
      5      -0.1064      0.00000
      6      -0.3702      0.00000
      7      -1.4687      0.00000
      8      -0.5959      0.00000
      9       0.9259      0.00000
     10       0.3492      0.00000
     11       0.7177      0.00000
     12       0.9660      0.00000
     13      -0.0722      0.00000
     14      -0.6457      0.00000
     15      -0.6666      0.00000
     16      -0.5629      0.00000

 k-point  53 :       0.2857    0.1429   -0.4286
  band No.  band energies     occupation 
      1      -0.0960      0.00000
      2      -0.1770      0.00000
      3      -0.4374      0.00000
      4       0.3206      0.00000
      5      -0.0184      0.00000
      6       0.1377      0.00000
      7       0.6303      0.00000
      8       0.2152      0.00000
      9      -0.2049      0.00000
     10      -0.6917      0.00000
     11      -0.9362      0.00000
     12       0.7114      0.00000
     13       0.5982      0.00000
     14      -0.3149      0.00000
     15       0.4366      0.00000
     16      -0.9161      0.00000

 k-point  54 :       0.1429    0.4286   -0.1429
  band No.  band energies     occupation 
      1       0.0802      0.00000
      2       0.2494      0.00000
      3       0.0050      0.00000
      4       0.2143      0.00000
      5      -0.0143      0.00000
      6      -0.2448      0.00000
      7      -1.0072      0.00000
      8       1.3039      0.00000
      9      -0.8602      0.00000
     10       0.8379      0.00000
     11      -1.2861      0.00000
     12       0.7215      0.00000
     13       1.5661      0.00000
     14      -0.2343      0.00000
     15      -1.1247      0.00000
     16      -1.1013      0.00000

 k-point  55 :       0.2857   -0.1429   -0.2857
  band No.  band energies     occupation 
      1      -0.1695      0.00000
      2      -0.2109      0.00000
      3      -0.5481      0.00000
      4      -0.1654      0.00000
      5       0.0971      0.00000
      6       0.3205      0.00000
      7       1.5073      0.00000
      8       0.6697      0.00000
      9      -1.0373      0.00000
     10      -0.2808      0.00000
     11      -0.7448      0.00000
     12      -1.0012      0.00000
     13       0.1057      0.00000
     14       0.5087      0.00000
     15       0.6896      0.00000
     16       0.7376      0.00000

 k-point  56 :      -0.4286   -0.2857    0.4286
  band No.  band energies     occupation 
      1       0.0943      0.00000
      2       0.1898      0.00000
      3       0.3919      0.00000
      4      -0.2632      0.00000
      5       0.0262      0.00000
      6      -0.1318      0.00000
      7      -0.6852      0.00000
      8      -0.3444      0.00000
      9       0.3789      0.00000
     10       0.6390      0.00000
     11       0.8398      0.00000
     12      -0.5498      0.00000
     13      -0.4588      0.00000
     14       0.2123      0.00000
     15      -0.4730      0.00000
     16       0.9177      0.00000

 k-point  57 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0001      0.00000
     15      -0.0000      0.00000
     16      -0.0001      0.00000

 k-point  58 :       0.1429   -0.4286    0.4286
  band No.  band energies     occupation 
      1       0.0788      0.00000
      2       0.0847      0.00000
      3       0.3206      0.00000
      4       0.1161      0.00000
      5      -0.0599      0.00000
      6      -0.1612      0.00000
      7      -1.0266      0.00000
      8      -0.4888      0.00000
      9       1.0055      0.00000
     10      -0.1136      0.00000
     11       0.0056      0.00000
     12       1.6535      0.00000
     13      -0.5716      0.00000
     14      -0.1599      0.00000
     15      -0.4541      0.00000
     16      -1.1229      0.00000

 k-point  59 :       0.4286    0.1429   -0.4286
  band No.  band energies     occupation 
      1      -0.0004      0.00000
      2      -0.0010      0.00000
      3      -0.0477      0.00000
      4       0.0597      0.00000
      5       0.0073      0.00000
      6      -0.0044      0.00000
      7      -0.0155      0.00000
      8      -0.1287      0.00000
      9       0.1350      0.00000
     10       0.0222      0.00000
     11      -0.0500      0.00000
     12       0.0510      0.00000
     13      -0.0854      0.00000
     14       0.1477      0.00000
     15      -0.1411      0.00000
     16      -0.0559      0.00000

 k-point  60 :       0.2857    0.4286   -0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0001      0.00000
     14      -0.0000      0.00000
     15      -0.0001      0.00000
     16      -0.0001      0.00000

 k-point  61 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.0004      0.00000
      2      -0.0121      0.00000
      3       0.0544      0.00000
      4      -0.0907      0.00000
      5       0.0383      0.00000
      6      -0.0153      0.00000
      7       0.0005      0.00000
      8       0.1623      0.00000
      9      -0.1527      0.00000
     10       0.1036      0.00000
     11      -0.0650      0.00000
     12      -0.1171      0.00000
     13       0.0798      0.00000
     14      -0.0168      0.00000
     15       0.0401      0.00000
     16       0.0233      0.00000

 k-point  62 :       0.1429   -0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0001      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0001      0.00000

 k-point  63 :       0.4286    0.1429   -0.2857
  band No.  band energies     occupation 
      1      -0.0967      0.00000
      2      -0.1878      0.00000
      3      -0.5728      0.00000
      4       0.3054      0.00000
      5       0.0086      0.00000
      6       0.0230      0.00000
      7       0.9050      0.00000
      8       0.9218      0.00000
      9      -0.9886      0.00000
     10      -1.4113      0.00000
     11       0.3864      0.00000
     12      -0.5269      0.00000
     13       1.3671      0.00000
     14      -0.2268      0.00000
     15      -0.5269      0.00000
     16       0.8619      0.00000

 k-point  64 :       0.2857   -0.2857   -0.4286
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0000      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000

 k-point  65 :      -0.0000   -0.0000    0.1429
  band No.  band energies     occupation 
      1      -0.0298      0.00000
      2       0.2475      0.00000
      3      -0.2437      0.00000
      4      -0.0641      0.00000
      5       0.0110      0.00000
      6       0.0196      0.00000
      7       0.6748      0.00000
      8      -0.5807      0.00000
      9       0.2056      0.00000
     10      -0.1628      0.00000
     11      -0.5352      0.00000
     12      -0.5123      0.00000
     13       0.4797      0.00000
     14       0.2915      0.00000
     15       0.4115      0.00000
     16       0.1674      0.00000

 k-point  66 :       0.1429    0.1429    0.1429
  band No.  band energies     occupation 
      1       0.0295      0.00000
      2       0.0603      0.00000
      3      -0.2805      0.00000
      4       0.2721      0.00000
      5      -0.0163      0.00000
      6      -0.0095      0.00000
      7      -0.6348      0.00000
      8      -0.2012      0.00000
      9       0.5060      0.00000
     10       0.2388      0.00000
     11       0.1610      0.00000
     12      -0.1073      0.00000
     13       0.5068      0.00000
     14      -0.4042      0.00000
     15      -0.3545      0.00000
     16      -0.2350      0.00000

 k-point  67 :      -0.0000   -0.0000    0.2857
  band No.  band energies     occupation 
      1      -0.1134      0.00000
      2      -0.1230      0.00000
      3       0.1454      0.00000
      4      -0.2138      0.00000
      5       0.0220      0.00000
      6       0.0612      0.00000
      7       0.8203      0.00000
      8      -0.4758      0.00000
      9       0.6065      0.00000
     10      -0.6675      0.00000
     11      -1.5455      0.00000
     12       0.1180      0.00000
     13      -0.0429      0.00000
     14       0.2643      0.00000
     15       1.0839      0.00000
     16      -0.2281      0.00000

 k-point  68 :       0.2857    0.2857    0.2857
  band No.  band energies     occupation 
      1       0.1123      0.00000
      2       0.2022      0.00000
      3       0.2429      0.00000
      4      -0.2803      0.00000
      5      -0.0502      0.00000
      6      -0.0136      0.00000
      7      -0.8144      0.00000
      8      -0.5936      0.00000
      9       0.4595      0.00000
     10       0.6927      0.00000
     11      -0.3356      0.00000
     12       1.5594      0.00000
     13       0.2912      0.00000
     14      -1.1019      0.00000
     15      -0.2982      0.00000
     16       0.2034      0.00000

 k-point  69 :      -0.0000   -0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.2059      0.00000
      2      -0.5404      0.00000
      3      -0.3217      0.00000
      4       0.4745      0.00000
      5       0.0251      0.00000
      6       0.0719      0.00000
      7       1.0447      0.00000
      8      -0.4095      0.00000
      9       0.8953      0.00000
     10      -0.8989      0.00000
     11      -1.9003      0.00000
     12       0.4768      0.00000
     13      -0.5131      0.00000
     14       0.0900      0.00000
     15      -0.2318      0.00000
     16       0.9137      0.00000

 k-point  70 :       0.4286    0.4286    0.4286
  band No.  band energies     occupation 
      1       0.2031      0.00000
      2       0.3096      0.00000
      3       0.4351      0.00000
      4      -0.4116      0.00000
      5      -0.0606      0.00000
      6       0.0253      0.00000
      7      -1.0708      0.00000
      8      -0.8762      0.00000
      9       0.4327      0.00000
     10       0.8781      0.00000
     11      -0.4023      0.00000
     12       1.9234      0.00000
     13       0.5038      0.00000
     14      -0.2013      0.00000
     15      -0.9619      0.00000
     16       0.3224      0.00000

 k-point  71 :       0.1429    0.0000    0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0003      0.00000
      4       0.0000      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000

 k-point  72 :       0.1429    0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.0767      0.00000
      2       0.0256      0.00000
      3      -0.1146      0.00000
      4      -0.0959      0.00000
      5       0.0553      0.00000
      6       0.0377      0.00000
      7       0.9448      0.00000
      8      -0.1361      0.00000
      9      -0.2988      0.00000
     10      -0.2345      0.00000
     11       0.0138      0.00000
     12      -0.8618      0.00000
     13      -0.7145      0.00000
     14       0.5841      0.00000
     15       0.9816      0.00000
     16      -0.0212      0.00000

 k-point  73 :       0.2857    0.1429    0.2857
  band No.  band energies     occupation 
      1       0.0342      0.00000
      2       0.0526      0.00000
      3       0.4347      0.00000
      4      -0.4577      0.00000
      5      -0.0180      0.00000
      6       0.0083      0.00000
      7      -0.2437      0.00000
      8      -0.3371      0.00000
      9       0.2324      0.00000
     10       0.7287      0.00000
     11      -0.3140      0.00000
     12       0.9492      0.00000
     13      -0.7634      0.00000
     14      -0.4161      0.00000
     15       0.0804      0.00000
     16       0.7431      0.00000

 k-point  74 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0766      0.00000
      2      -0.0258      0.00000
      3       0.1143      0.00000
      4       0.0958      0.00000
      5      -0.0555      0.00000
      6      -0.0379      0.00000
      7      -0.9450      0.00000
      8       0.1359      0.00000
      9       0.2987      0.00000
     10       0.2344      0.00000
     11      -0.0138      0.00000
     12       0.8617      0.00000
     13       0.7144      0.00000
     14      -0.5841      0.00000
     15      -0.9817      0.00000
     16       0.0212      0.00000

 k-point  75 :       0.2857    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0762      0.00000
      2       0.0038      0.00000
      3       0.1470      0.00000
      4       0.0237      0.00000
      5      -0.0531      0.00000
      6      -0.0326      0.00000
      7      -0.9881      0.00000
      8      -0.1964      0.00000
      9       0.6771      0.00000
     10       0.2949      0.00000
     11      -0.1330      0.00000
     12       0.2092      0.00000
     13       1.5389      0.00000
     14      -0.7620      0.00000
     15      -0.9162      0.00000
     16       0.0087      0.00000

 k-point  76 :      -0.0000    0.1429    0.2857
  band No.  band energies     occupation 
      1      -0.0768      0.00000
      2       0.0571      0.00000
      3      -0.0929      0.00000
      4      -0.1504      0.00000
      5       0.0541      0.00000
      6       0.0397      0.00000
      7       0.9814      0.00000
      8      -0.8491      0.00000
      9       0.3751      0.00000
     10      -0.2377      0.00000
     11       0.0163      0.00000
     12      -0.5036      0.00000
     13      -1.1041      0.00000
     14       0.6674      0.00000
     15       0.9518      0.00000
     16      -0.0647      0.00000

 k-point  77 :      -0.1429    0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.0346      0.00000
      2      -0.0087      0.00000
      3       0.3821      0.00000
      4      -0.3306      0.00000
      5      -0.0198      0.00000
      6       0.0002      0.00000
      7      -0.2701      0.00000
      8       0.5914      0.00000
      9      -0.6681      0.00000
     10       0.6823      0.00000
     11      -0.2103      0.00000
     12       0.8611      0.00000
     13      -0.7840      0.00000
     14      -0.4039      0.00000
     15       0.0765      0.00000
     16       0.8421      0.00000

 k-point  78 :       0.1429    0.2857    0.2857
  band No.  band energies     occupation 
      1       0.0762      0.00000
      2       0.0117      0.00000
      3       0.1415      0.00000
      4       0.0193      0.00000
      5      -0.0525      0.00000
      6      -0.0317      0.00000
      7      -0.9552      0.00000
      8      -0.3700      0.00000
      9       0.8158      0.00000
     10       0.2839      0.00000
     11      -0.1200      0.00000
     12       0.6078      0.00000
     13       1.1082      0.00000
     14      -0.6794      0.00000
     15      -0.9481      0.00000
     16      -0.0342      0.00000

 k-point  79 :       0.2857    0.0000    0.1429
  band No.  band energies     occupation 
      1      -0.0343      0.00000
      2      -0.0527      0.00000
      3      -0.4350      0.00000
      4       0.4575      0.00000
      5       0.0178      0.00000
      6      -0.0084      0.00000
      7       0.2436      0.00000
      8       0.3369      0.00000
      9      -0.2326      0.00000
     10      -0.7287      0.00000
     11       0.3140      0.00000
     12      -0.9492      0.00000
     13       0.7633      0.00000
     14       0.4161      0.00000
     15      -0.0805      0.00000
     16      -0.7432      0.00000

 k-point  80 :       0.1429    0.1429   -0.2857
  band No.  band energies     occupation 
      1      -0.1627      0.00000
      2      -0.4148      0.00000
      3      -0.2805      0.00000
      4       0.1517      0.00000
      5       0.1037      0.00000
      6       0.1907      0.00000
      7       1.1499      0.00000
      8      -1.1516      0.00000
      9       1.0416      0.00000
     10      -0.6100      0.00000
     11       0.4713      0.00000
     12      -1.8179      0.00000
     13      -0.7233      0.00000
     14       0.8085      0.00000
     15       0.9028      0.00000
     16      -0.1952      0.00000

 k-point  81 :       0.4286    0.2857    0.4286
  band No.  band energies     occupation 
      1       0.1285      0.00000
      2       0.2187      0.00000
      3       0.5830      0.00000
      4      -0.6611      0.00000
      5       0.0202      0.00000
      6      -0.0358      0.00000
      7      -0.6342      0.00000
      8      -1.1034      0.00000
      9       0.8181      0.00000
     10       0.9195      0.00000
     11       1.7254      0.00000
     12      -1.2765      0.00000
     13      -0.4354      0.00000
     14       0.0048      0.00000
     15       0.2087      0.00000
     16       0.6920      0.00000

 k-point  82 :       0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.1625      0.00000
      2       0.4145      0.00000
      3       0.2803      0.00000
      4      -0.1518      0.00000
      5      -0.1038      0.00000
      6      -0.1909      0.00000
      7      -1.1500      0.00000
      8       1.1515      0.00000
      9      -1.0417      0.00000
     10       0.6099      0.00000
     11      -0.4714      0.00000
     12       1.8179      0.00000
     13       0.7232      0.00000
     14      -0.8086      0.00000
     15      -0.9029      0.00000
     16       0.1952      0.00000

 k-point  83 :       0.4286    0.4286    0.2857
  band No.  band energies     occupation 
      1       0.1608      0.00000
      2       0.3462      0.00000
      3       0.2491      0.00000
      4      -0.0755      0.00000
      5      -0.1457      0.00000
      6      -0.1203      0.00000
      7      -1.1937      0.00000
      8       0.4865      0.00000
      9      -0.3134      0.00000
     10       0.6050      0.00000
     11      -0.8518      0.00000
     12       1.5411      0.00000
     13       1.4617      0.00000
     14      -1.0592      0.00000
     15      -0.1576      0.00000
     16      -0.4085      0.00000

 k-point  84 :      -0.0000    0.1429    0.4286
  band No.  band energies     occupation 
      1      -0.1626      0.00000
      2      -0.4610      0.00000
      3      -0.2693      0.00000
      4       0.2039      0.00000
      5       0.2183      0.00000
      6       0.0595      0.00000
      7       1.1618      0.00000
      8      -0.7828      0.00000
      9       0.6563      0.00000
     10      -0.6208      0.00000
     11       0.6733      0.00000
     12      -1.6440      0.00000
     13      -1.0933      0.00000
     14       0.9428      0.00000
     15      -0.3365      0.00000
     16       0.9162      0.00000

 k-point  85 :      -0.1429    0.2857   -0.1429
  band No.  band energies     occupation 
      1       0.1301      0.00000
      2       0.3463      0.00000
      3       0.5809      0.00000
      4      -0.7992      0.00000
      5      -0.0233      0.00000
      6       0.0134      0.00000
      7      -0.6136      0.00000
      8      -1.0834      0.00000
      9       0.7667      0.00000
     10       0.9499      0.00000
     11       1.6839      0.00000
     12      -1.2675      0.00000
     13      -0.5030      0.00000
     14      -0.0106      0.00000
     15       0.9704      0.00000
     16       0.0459      0.00000

 k-point  86 :       0.2857    0.4286    0.4286
  band No.  band energies     occupation 
      1       0.1608      0.00000
      2       0.3328      0.00000
      3       0.2569      0.00000
      4      -0.0513      0.00000
      5      -0.0482      0.00000
      6      -0.2356      0.00000
      7      -1.1826      0.00000
      8       0.8045      0.00000
      9      -0.6467      0.00000
     10       0.5900      0.00000
     11      -0.6308      0.00000
     12       1.6720      0.00000
     13       1.1231      0.00000
     14      -0.9276      0.00000
     15      -0.9702      0.00000
     16       0.2745      0.00000

 k-point  87 :       0.4286    0.0000    0.1429
  band No.  band energies     occupation 
      1      -0.1286      0.00000
      2      -0.2188      0.00000
      3      -0.5832      0.00000
      4       0.6609      0.00000
      5      -0.0203      0.00000
      6       0.0355      0.00000
      7       0.6341      0.00000
      8       1.1032      0.00000
      9      -0.8183      0.00000
     10      -0.9196      0.00000
     11      -1.7254      0.00000
     12       1.2764      0.00000
     13       0.4353      0.00000
     14      -0.0048      0.00000
     15      -0.2087      0.00000
     16      -0.6921      0.00000

 k-point  88 :       0.1429    0.1429    0.5714
  band No.  band energies     occupation 
      1      -0.1735      0.00000
      2      -0.4251      0.00000
      3      -0.2755      0.00000
      4      -0.0868      0.00000
      5       0.0614      0.00000
      6       0.2787      0.00000
      7       1.2333      0.00000
      8      -0.7921      0.00000
      9       0.8726      0.00000
     10      -0.6899      0.00000
     11       0.1545      0.00000
     12      -1.3577      0.00000
     13      -0.6543      0.00000
     14       0.7097      0.00000
     15       1.1834      0.00000
     16      -0.7628      0.00000

 k-point  89 :      -0.4286   -0.5714   -0.4286
  band No.  band energies     occupation 
      1       0.2086      0.00000
      2       0.3011      0.00000
      3       0.5578      0.00000
      4      -0.0839      0.00000
      5       0.0276      0.00000
      6      -0.2135      0.00000
      7      -1.3885      0.00000
      8      -1.1991      0.00000
      9       0.9948      0.00000
     10       0.8216      0.00000
     11       2.2811      0.00000
     12      -1.6410      0.00000
     13       0.7035      0.00000
     14      -0.4321      0.00000
     15       0.8245      0.00000
     16      -1.5049      0.00000

 k-point  90 :       0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1       0.1733      0.00000
      2       0.4249      0.00000
      3       0.2753      0.00000
      4       0.0867      0.00000
      5      -0.0615      0.00000
      6      -0.2788      0.00000
      7      -1.2334      0.00000
      8       0.7920      0.00000
      9      -0.8727      0.00000
     10       0.6898      0.00000
     11      -0.1546      0.00000
     12       1.3577      0.00000
     13       0.6542      0.00000
     14      -0.7097      0.00000
     15      -1.1835      0.00000
     16       0.7628      0.00000

 k-point  91 :      -0.4286   -0.4286   -0.5714
  band No.  band energies     occupation 
      1       0.1708      0.00000
      2       0.3581      0.00000
      3       0.2654      0.00000
      4       0.0899      0.00000
      5      -0.0608      0.00000
      6      -0.1817      0.00000
      7      -1.2855      0.00000
      8       0.4715      0.00000
      9      -0.4866      0.00000
     10       0.6596      0.00000
     11      -0.6898      0.00000
     12       1.9751      0.00000
     13       0.6641      0.00000
     14      -1.4117      0.00000
     15      -0.5843      0.00000
     16       0.7136      0.00000

 k-point  92 :      -0.0000    0.1429   -0.4286
  band No.  band energies     occupation 
      1      -0.1734      0.00000
      2      -0.4370      0.00000
      3      -0.2745      0.00000
      4      -0.1126      0.00000
      5       0.0672      0.00000
      6       0.3035      0.00000
      7       1.2392      0.00000
      8      -0.6056      0.00000
      9       0.6785      0.00000
     10      -0.6877      0.00000
     11       0.4194      0.00000
     12      -1.6361      0.00000
     13      -0.6501      0.00000
     14       1.1054      0.00000
     15       0.8534      0.00000
     16      -0.7578      0.00000

 k-point  93 :      -0.1429   -0.5714   -0.1429
  band No.  band energies     occupation 
      1       0.2109      0.00000
      2       0.3924      0.00000
      3       0.5606      0.00000
      4      -0.0406      0.00000
      5       0.0131      0.00000
      6      -0.3457      0.00000
      7      -1.3517      0.00000
      8      -1.2355      0.00000
      9       0.9806      0.00000
     10       0.8512      0.00000
     11       2.2659      0.00000
     12      -1.6850      0.00000
     13       0.6817      0.00000
     14      -0.5149      0.00000
     15       0.8833      0.00000
     16      -1.4726      0.00000

 k-point  94 :       0.4286    0.5714    0.5714
  band No.  band energies     occupation 
      1       0.1709      0.00000
      2       0.3541      0.00000
      3       0.2618      0.00000
      4       0.0713      0.00000
      5      -0.0551      0.00000
      6      -0.1697      0.00000
      7      -1.2766      0.00000
      8       0.6439      0.00000
      9      -0.6665      0.00000
     10       0.6578      0.00000
     11      -0.3989      0.00000
     12       1.6747      0.00000
     13       0.6722      0.00000
     14      -1.0238      0.00000
     15      -0.9118      0.00000
     16       0.7251      0.00000

 k-point  95 :      -0.4286    0.0000    0.1429
  band No.  band energies     occupation 
      1      -0.2088      0.00000
      2      -0.3012      0.00000
      3      -0.5580      0.00000
      4       0.0837      0.00000
      5      -0.0279      0.00000
      6       0.2133      0.00000
      7       1.3884      0.00000
      8       1.1989      0.00000
      9      -0.9950      0.00000
     10      -0.8216      0.00000
     11      -2.2811      0.00000
     12       1.6409      0.00000
     13      -0.7036      0.00000
     14       0.4321      0.00000
     15      -0.8245      0.00000
     16       1.5049      0.00000

 k-point  96 :       0.1429    0.1429    0.4286
  band No.  band energies     occupation 
      1      -0.0871      0.00000
      2      -0.4724      0.00000
      3       0.0213      0.00000
      4       0.3188      0.00000
      5       0.0551      0.00000
      6       0.0000      0.00000
      7       0.6398      0.00000
      8      -0.5261      0.00000
      9       0.5083      0.00000
     10      -0.5196      0.00000
     11      -0.0748      0.00000
     12      -0.9176      0.00000
     13       0.0331      0.00000
     14       0.8403      0.00000
     15       0.0184      0.00000
     16      -0.2060      0.00000

 k-point  97 :      -0.2857   -0.4286   -0.2857
  band No.  band energies     occupation 
      1       0.1880      0.00000
      2       0.3148      0.00000
      3       0.4874      0.00000
      4      -0.2835      0.00000
      5      -0.0105      0.00000
      6      -0.2226      0.00000
      7      -1.3735      0.00000
      8      -0.9043      0.00000
      9       1.0961      0.00000
     10       0.6120      0.00000
     11       2.1539      0.00000
     12      -1.6360      0.00000
     13       1.1481      0.00000
     14       0.4635      0.00000
     15      -1.0457      0.00000
     16      -0.8452      0.00000

 k-point  98 :       0.1429   -0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0869      0.00000
      2       0.4722      0.00000
      3      -0.0215      0.00000
      4      -0.3189      0.00000
      5      -0.0553      0.00000
      6      -0.0002      0.00000
      7      -0.6399      0.00000
      8       0.5260      0.00000
      9      -0.5084      0.00000
     10       0.5195      0.00000
     11       0.0747      0.00000
     12       0.9176      0.00000
     13      -0.0332      0.00000
     14      -0.8404      0.00000
     15      -0.0184      0.00000
     16       0.2059      0.00000

 k-point  99 :      -0.2857   -0.2857   -0.4286
  band No.  band energies     occupation 
      1       0.0856      0.00000
      2       0.1940      0.00000
      3       0.3383      0.00000
      4      -0.4144      0.00000
      5      -0.0370      0.00000
      6      -0.0019      0.00000
      7      -0.6398      0.00000
      8       0.3384      0.00000
      9      -0.3083      0.00000
     10       0.5442      0.00000
     11      -0.7373      0.00000
     12       1.5513      0.00000
     13       0.2180      0.00000
     14      -0.9038      0.00000
     15       0.1024      0.00000
     16       0.0312      0.00000

 k-point 100 :      -0.0000    0.1429   -0.2857
  band No.  band energies     occupation 
      1      -0.0869      0.00000
      2      -0.5438      0.00000
      3      -0.1596      0.00000
      4       0.5707      0.00000
      5       0.0515      0.00000
      6       0.0023      0.00000
      7       0.6277      0.00000
      8      -0.4170      0.00000
      9       0.4103      0.00000
     10      -0.5336      0.00000
     11       0.3159      0.00000
     12      -1.2082      0.00000
     13      -0.0715      0.00000
     14       0.8480      0.00000
     15      -0.0556      0.00000
     16      -0.1059      0.00000

 k-point 101 :      -0.1429   -0.4286   -0.1429
  band No.  band energies     occupation 
      1       0.1890      0.00000
      2       0.5648      0.00000
      3       0.4523      0.00000
      4      -0.4844      0.00000
      5      -0.0206      0.00000
      6      -0.2254      0.00000
      7      -1.3508      0.00000
      8      -0.9294      0.00000
      9       1.0869      0.00000
     10       0.6180      0.00000
     11       2.1509      0.00000
     12      -0.3270      0.00000
     13      -0.2263      0.00000
     14       0.5139      0.00000
     15      -1.0191      0.00000
     16      -0.8680      0.00000

 k-point 102 :      -0.4286   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.0858      0.00000
      2       0.1491      0.00000
      3       0.2951      0.00000
      4      -0.3259      0.00000
      5      -0.0414      0.00000
      6       0.0002      0.00000
      7      -0.6505      0.00000
      8       0.4419      0.00000
      9      -0.4012      0.00000
     10       0.5274      0.00000
     11      -0.2940      0.00000
     12       0.0731      0.00000
     13       1.2532      0.00000
     14      -0.8988      0.00000
     15       0.0292      0.00000
     16       0.1287      0.00000

 k-point 103 :      -0.2857    0.0000    0.1429
  band No.  band energies     occupation 
      1      -0.1882      0.00000
      2      -0.3149      0.00000
      3      -0.4876      0.00000
      4       0.2833      0.00000
      5       0.0103      0.00000
      6       0.2224      0.00000
      7       1.3734      0.00000
      8       0.9042      0.00000
      9      -1.0963      0.00000
     10      -0.6121      0.00000
     11      -2.1540      0.00000
     12       1.6359      0.00000
     13      -1.1482      0.00000
     14      -0.4635      0.00000
     15       1.0456      0.00000
     16       0.8451      0.00000

 k-point 104 :       0.1429   -0.0000   -0.1429
  band No.  band energies     occupation 
      1      -0.1046      0.00000
      2       0.3299      0.00000
      3      -0.4044      0.00000
      4      -0.1630      0.00000
      5       0.0238      0.00000
      6       0.0893      0.00000
      7       1.3639      0.00000
      8       0.4370      0.00000
      9      -1.0711      0.00000
     10      -0.2430      0.00000
     11      -1.1549      0.00000
     12       1.1150      0.00000
     13      -1.7659      0.00000
     14       0.0933      0.00000
     15       1.5544      0.00000
     16       1.0380      0.00000

 k-point 105 :       0.1429    0.1429    0.2857
  band No.  band energies     occupation 
      1      -0.0003      0.00000
      2       0.1994      0.00000
      3      -0.1612      0.00000
      4      -0.0486      0.00000
      5       0.0015      0.00000
      6       0.0056      0.00000
      7       0.0454      0.00000
      8      -0.1012      0.00000
      9       0.0423      0.00000
     10       0.0794      0.00000
     11      -0.2314      0.00000
     12      -0.1415      0.00000
     13       0.3822      0.00000
     14      -0.0869      0.00000
     15       0.0449      0.00000
     16      -0.0920      0.00000

 k-point 106 :      -0.1429   -0.2857   -0.1429
  band No.  band energies     occupation 
      1       0.1045      0.00000
      2      -0.3301      0.00000
      3       0.4042      0.00000
      4       0.1629      0.00000
      5      -0.0239      0.00000
      6      -0.0895      0.00000
      7      -1.3640      0.00000
      8      -0.4371      0.00000
      9       1.0709      0.00000
     10       0.2429      0.00000
     11       1.1549      0.00000
     12      -1.1151      0.00000
     13       1.7658      0.00000
     14      -0.0934      0.00000
     15      -1.5545      0.00000
     16      -1.0380      0.00000

 k-point 107 :       0.2857    0.0000    0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0010      0.00000
      4       0.0008      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000

 k-point 108 :       0.2857    0.2857   -0.1429
  band No.  band energies     occupation 
      1      -0.0749      0.00000
      2      -0.0975      0.00000
      3      -0.2178      0.00000
      4      -0.0882      0.00000
      5       0.1228      0.00000
      6       0.1225      0.00000
      7       0.9536      0.00000
      8      -1.0173      0.00000
      9       0.4709      0.00000
     10      -0.1766      0.00000
     11       0.2558      0.00000
     12      -0.9141      0.00000
     13      -0.9251      0.00000
     14       0.5304      0.00000
     15       0.8928      0.00000
     16       0.8699      0.00000

 k-point 109 :       0.4286    0.1429    0.4286
  band No.  band energies     occupation 
      1       0.0398      0.00000
      2       0.1273      0.00000
      3       0.6344      0.00000
      4      -0.6760      0.00000
      5       0.0071      0.00000
      6      -0.0443      0.00000
      7      -0.1380      0.00000
      8      -0.8036      0.00000
      9       0.5719      0.00000
     10       1.8113      0.00000
     11      -1.3794      0.00000
     12       0.3559      0.00000
     13      -1.0464      0.00000
     14       0.5628      0.00000
     15       0.5756      0.00000
     16       0.1522      0.00000

 k-point 110 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.0748      0.00000
      2       0.0973      0.00000
      3       0.2176      0.00000
      4       0.0880      0.00000
      5      -0.1230      0.00000
      6      -0.1227      0.00000
      7      -0.9537      0.00000
      8       1.0171      0.00000
      9      -0.4711      0.00000
     10       0.1766      0.00000
     11      -0.2559      0.00000
     12       0.9141      0.00000
     13       0.9251      0.00000
     14      -0.5305      0.00000
     15      -0.8930      0.00000
     16      -0.8700      0.00000

 k-point 111 :       0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.0742      0.00000
      2       0.1062      0.00000
      3       0.0414      0.00000
      4       0.2304      0.00000
      5      -0.0575      0.00000
      6      -0.1581      0.00000
      7      -1.0002      0.00000
      8       0.6749      0.00000
      9      -0.0652      0.00000
     10       0.0404      0.00000
     11      -0.1343      0.00000
     12       0.6824      0.00000
     13       1.2983      0.00000
     14      -0.7824      0.00000
     15      -0.8496      0.00000
     16      -0.8620      0.00000

 k-point 112 :      -0.0000    0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.0749      0.00000
      2      -0.1087      0.00000
      3      -0.1380      0.00000
      4      -0.1342      0.00000
      5       0.0303      0.00000
      6       0.1941      0.00000
      7       0.9767      0.00000
      8      -0.8428      0.00000
      9       0.2641      0.00000
     10      -0.1144      0.00000
     11       0.1803      0.00000
     12      -0.7618      0.00000
     13      -1.0911      0.00000
     14       0.6534      0.00000
     15       0.8438      0.00000
     16       0.8203      0.00000

 k-point 113 :      -0.2857    0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.0404      0.00000
      2       0.1370      0.00000
      3       0.6557      0.00000
      4      -0.7320      0.00000
      5      -0.0225      0.00000
      6       0.0015      0.00000
      7      -0.1299      0.00000
      8      -0.8049      0.00000
      9       0.5667      0.00000
     10       1.8252      0.00000
     11      -1.3483      0.00000
     12       0.2644      0.00000
     13      -1.0779      0.00000
     14       0.5746      0.00000
     15       0.6334      0.00000
     16       0.2431      0.00000

 k-point 114 :       0.1429    0.4286    0.4286
  band No.  band energies     occupation 
      1       0.0742      0.00000
      2       0.0980      0.00000
      3       0.1246      0.00000
      4       0.1823      0.00000
      5      -0.0219      0.00000
      6      -0.2190      0.00000
      7      -0.9848      0.00000
      8       0.8465      0.00000
      9      -0.2617      0.00000
     10       0.1005      0.00000
     11      -0.2117      0.00000
     12       0.8540      0.00000
     13       1.1220      0.00000
     14      -0.6655      0.00000
     15      -0.9021      0.00000
     16      -0.9121      0.00000

 k-point 115 :       0.4286    0.0000    0.2857
  band No.  band energies     occupation 
      1      -0.0400      0.00000
      2      -0.1274      0.00000
      3      -0.6346      0.00000
      4       0.6758      0.00000
      5      -0.0072      0.00000
      6       0.0441      0.00000
      7       0.1379      0.00000
      8       0.8035      0.00000
      9      -0.5721      0.00000
     10      -1.8114      0.00000
     11       1.3793      0.00000
     12      -0.3560      0.00000
     13       1.0463      0.00000
     14      -0.5629      0.00000
     15      -0.5757      0.00000
     16      -0.1523      0.00000

 k-point 116 :       0.2857    0.2857    0.7143
  band No.  band energies     occupation 
      1      -0.0815      0.00000
      2      -0.1223      0.00000
      3      -0.2121      0.00000
      4      -0.1321      0.00000
      5       0.0180      0.00000
      6       0.1221      0.00000
      7       1.1250      0.00000
      8      -0.9163      0.00000
      9       0.4336      0.00000
     10      -0.2365      0.00000
     11       0.3276      0.00000
     12      -1.0634      0.00000
     13      -0.8594      0.00000
     14       0.7124      0.00000
     15       0.7323      0.00000
     16       0.5408      0.00000

 k-point 117 :      -0.4286   -0.7143   -0.4286
  band No.  band energies     occupation 
      1       0.1367      0.00000
      2       0.3494      0.00000
      3       0.6532      0.00000
      4      -0.4670      0.00000
      5      -0.0004      0.00000
      6      -0.0909      0.00000
      7      -0.9555      0.00000
      8      -0.9523      0.00000
      9       0.7299      0.00000
     10       1.9022      0.00000
     11      -0.2778      0.00000
     12       0.2140      0.00000
     13      -1.6710      0.00000
     14       0.3448      0.00000
     15       1.0608      0.00000
     16      -0.5653      0.00000

 k-point 118 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1       0.0814      0.00000
      2       0.1221      0.00000
      3       0.2119      0.00000
      4       0.1319      0.00000
      5      -0.0182      0.00000
      6      -0.1223      0.00000
      7      -1.1251      0.00000
      8       0.9162      0.00000
      9      -0.4337      0.00000
     10       0.2365      0.00000
     11      -0.3277      0.00000
     12       1.0633      0.00000
     13       0.8593      0.00000
     14      -0.7125      0.00000
     15      -0.7324      0.00000
     16      -0.5409      0.00000

 k-point 119 :      -0.4286   -0.4286   -0.7143
  band No.  band energies     occupation 
      1       0.0798      0.00000
      2       0.1570      0.00000
      3       0.0615      0.00000
      4       0.2570      0.00000
      5      -0.0463      0.00000
      6      -0.0649      0.00000
      7      -1.1852      0.00000
      8       0.6659      0.00000
      9      -0.1087      0.00000
     10       0.0525      0.00000
     11      -0.2357      0.00000
     12       0.9424      0.00000
     13       1.2035      0.00000
     14      -1.0378      0.00000
     15      -0.5996      0.00000
     16      -0.6202      0.00000

 k-point 120 :      -0.0000    0.2857   -0.4286
  band No.  band energies     occupation 
      1      -0.0812      0.00000
      2      -0.1544      0.00000
      3      -0.1405      0.00000
      4      -0.1964      0.00000
      5       0.0384      0.00000
      6       0.1139      0.00000
      7       1.1358      0.00000
      8      -0.7741      0.00000
      9       0.2707      0.00000
     10      -0.1526      0.00000
     11       0.2657      0.00000
     12      -0.9698      0.00000
     13      -0.9994      0.00000
     14       0.8831      0.00000
     15       0.6303      0.00000
     16       0.5397      0.00000

 k-point 121 :      -0.2857   -0.7143   -0.2857
  band No.  band energies     occupation 
      1       0.1376      0.00000
      2       0.3739      0.00000
      3       0.6645      0.00000
      4      -0.4658      0.00000
      5      -0.0109      0.00000
      6      -0.1314      0.00000
      7      -0.9140      0.00000
      8      -0.9856      0.00000
      9       0.7268      0.00000
     10       1.9199      0.00000
     11      -0.2428      0.00000
     12       0.1264      0.00000
     13      -1.7278      0.00000
     14       0.3400      0.00000
     15       1.1326      0.00000
     16      -0.4885      0.00000

 k-point 122 :       0.2857    0.5714    0.5714
  band No.  band energies     occupation 
      1       0.0801      0.00000
      2       0.1291      0.00000
      3       0.1293      0.00000
      4       0.1951      0.00000
      5      -0.0281      0.00000
      6      -0.0734      0.00000
      7      -1.1773      0.00000
      8       0.8074      0.00000
      9      -0.2679      0.00000
     10       0.1347      0.00000
     11      -0.3008      0.00000
     12       1.0597      0.00000
     13       1.0547      0.00000
     14      -0.8788      0.00000
     15      -0.7026      0.00000
     16      -0.6169      0.00000

 k-point 123 :      -0.4286    0.0000    0.2857
  band No.  band energies     occupation 
      1      -0.1368      0.00000
      2      -0.3496      0.00000
      3      -0.6534      0.00000
      4       0.4669      0.00000
      5       0.0002      0.00000
      6       0.0907      0.00000
      7       0.9554      0.00000
      8       0.9521      0.00000
      9      -0.7300      0.00000
     10      -1.9023      0.00000
     11       0.2777      0.00000
     12      -0.2141      0.00000
     13       1.6709      0.00000
     14      -0.3449      0.00000
     15      -1.0609      0.00000
     16       0.5652      0.00000

 k-point 124 :       0.2857   -0.0000   -0.2857
  band No.  band energies     occupation 
      1      -0.2060      0.00000
      2      -0.4225      0.00000
      3      -0.6246      0.00000
      4      -0.0965      0.00000
      5       0.0313      0.00000
      6       0.5703      0.00000
      7       1.6702      0.00000
      8       0.7156      0.00000
      9      -0.9445      0.00000
     10      -1.5356      0.00000
     11      -0.6778      0.00000
     12      -1.5553      0.00000
     13       2.1595      0.00000
     14      -1.0594      0.00000
     15       1.5948      0.00000
     16       1.9792      0.00000

 k-point 125 :       0.2857    0.2857    0.5714
  band No.  band energies     occupation 
      1      -0.0009      0.00000
      2       0.0252      0.00000
      3      -0.0426      0.00000
      4       0.0645      0.00000
      5       0.0028      0.00000
      6      -0.0294      0.00000
      7       0.0016      0.00000
      8      -0.1169      0.00000
      9       0.1190      0.00000
     10      -0.0669      0.00000
     11      -0.0471      0.00000
     12      -0.0718      0.00000
     13       0.2915      0.00000
     14      -0.1804      0.00000
     15       0.0936      0.00000
     16       0.0072      0.00000

 k-point 126 :      -0.2857   -0.5714   -0.2857
  band No.  band energies     occupation 
      1       0.2058      0.00000
      2       0.4223      0.00000
      3       0.6244      0.00000
      4       0.0963      0.00000
      5      -0.0315      0.00000
      6      -0.5705      0.00000
      7      -1.6703      0.00000
      8      -0.7158      0.00000
      9       0.9444      0.00000
     10       1.5355      0.00000
     11       0.6777      0.00000
     12       1.5552      0.00000
     13      -2.1596      0.00000
     14       1.0594      0.00000
     15      -1.5949      0.00000
     16      -1.9793      0.00000

 k-point 127 :       0.4286    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0004      0.00000
      4       0.0002      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0001      0.00000
     13      -0.0002      0.00000
     14       0.0001      0.00000
     15      -0.0001      0.00000
     16      -0.0191      0.00000

 k-point 128 :       0.4286   -0.0000   -0.4286
  band No.  band energies     occupation 
      1      -0.0423      0.00000
      2      -0.1620      0.00000
      3      -0.7232      0.00000
      4       0.7158      0.00000
      5       0.0122      0.00000
      6       0.0287      0.00000
      7       0.2073      0.00000
      8       0.7567      0.00000
      9      -0.5081      0.00000
     10      -1.7528      0.00000
     11       1.3037      0.00000
     12       0.3801      0.00000
     13       1.7028      0.00000
     14      -2.0624      0.00000
     15      -1.2662      0.00000
     16       1.5143      0.00000

 k-point 129 :       0.4286    0.4286    0.8571
  band No.  band energies     occupation 
      1      -0.0003      0.00000
      2       0.0021      0.00000
      3      -0.0977      0.00000
      4       0.0999      0.00000
      5      -0.0038      0.00000
      6       0.0089      0.00000
      7       0.0100      0.00000
      8      -0.1876      0.00000
      9       0.1840      0.00000
     10      -0.0896      0.00000
     11       0.0773      0.00000
     12       0.0116      0.00000
     13       0.1543      0.00000
     14      -0.2133      0.00000
     15       0.0008      0.00000
     16       0.0117      0.00000

 k-point 130 :      -0.4286   -0.8571   -0.4286
  band No.  band energies     occupation 
      1       0.0421      0.00000
      2       0.1618      0.00000
      3       0.7230      0.00000
      4      -0.7160      0.00000
      5      -0.0124      0.00000
      6      -0.0288      0.00000
      7      -0.2074      0.00000
      8      -0.7568      0.00000
      9       0.5079      0.00000
     10       1.7527      0.00000
     11      -1.3038      0.00000
     12      -0.3802      0.00000
     13      -1.7029      0.00000
     14       2.0623      0.00000
     15       1.2661      0.00000
     16      -1.5143      0.00000

 k-point 131 :       0.2857    0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.1535      0.00000
      2      -0.2305      0.00000
      3      -0.3694      0.00000
      4       0.0506      0.00000
      5       0.1050      0.00000
      6       0.1792      0.00000
      7       1.5756      0.00000
      8       0.4963      0.00000
      9      -1.2350      0.00000
     10      -0.0084      0.00000
     11      -0.0160      0.00000
     12      -2.2454      0.00000
     13       0.5635      0.00000
     14      -0.4671      0.00000
     15       1.8142      0.00000
     16       1.8288      0.00000

 k-point 132 :       0.4286    0.1429    0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000

 k-point 133 :       0.1429   -0.2857   -0.1429
  band No.  band energies     occupation 
      1       0.0004      0.00000
      2      -0.0022      0.00000
      3      -0.0696      0.00000
      4       0.0663      0.00000
      5       0.0014      0.00000
      6       0.0006      0.00000
      7      -0.0125      0.00000
      8       0.1020      0.00000
      9      -0.0929      0.00000
     10      -0.1170      0.00000
     11       0.2059      0.00000
     12      -0.0763      0.00000
     13      -0.0729      0.00000
     14       0.0277      0.00000
     15       0.0146      0.00000
     16       0.0349      0.00000

 k-point 134 :       0.1429   -0.1429   -0.2857
  band No.  band energies     occupation 
      1      -0.1534      0.00000
      2      -0.2408      0.00000
      3      -0.2934      0.00000
      4      -0.0167      0.00000
      5       0.1061      0.00000
      6       0.1797      0.00000
      7       1.5801      0.00000
      8       0.4901      0.00000
      9      -1.2335      0.00000
     10      -0.0018      0.00000
     11      -0.0195      0.00000
     12      -2.2531      0.00000
     13       0.5791      0.00000
     14      -0.4793      0.00000
     15       1.8169      0.00000
     16       1.8259      0.00000

 k-point 135 :       0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.1533      0.00000
      2       0.2303      0.00000
      3       0.3692      0.00000
      4      -0.0507      0.00000
      5      -0.1052      0.00000
      6      -0.1794      0.00000
      7      -1.5757      0.00000
      8      -0.4964      0.00000
      9       1.2348      0.00000
     10       0.0083      0.00000
     11       0.0160      0.00000
     12       2.2453      0.00000
     13      -0.5636      0.00000
     14       0.4670      0.00000
     15      -1.8143      0.00000
     16      -1.8289      0.00000

 k-point 136 :      -0.1429    0.1429   -0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0001      0.00000
     16      -0.0000      0.00000

 k-point 137 :      -0.2857    0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.0004      0.00000
      2      -0.0046      0.00000
      3      -0.0908      0.00000
      4       0.0898      0.00000
      5       0.0015      0.00000
      6       0.0006      0.00000
      7      -0.0123      0.00000
      8       0.1015      0.00000
      9      -0.0925      0.00000
     10      -0.1176      0.00000
     11       0.2061      0.00000
     12      -0.0754      0.00000
     13      -0.0735      0.00000
     14       0.0279      0.00000
     15       0.0145      0.00000
     16       0.0350      0.00000

 k-point 138 :       0.1429    0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.0005      0.00000
      2       0.0020      0.00000
      3       0.0694      0.00000
      4      -0.0664      0.00000
      5      -0.0016      0.00000
      6      -0.0008      0.00000
      7       0.0123      0.00000
      8      -0.1021      0.00000
      9       0.0927      0.00000
     10       0.1169      0.00000
     11      -0.2059      0.00000
     12       0.0763      0.00000
     13       0.0728      0.00000
     14      -0.0278      0.00000
     15      -0.0147      0.00000
     16      -0.0350      0.00000

 k-point 139 :       0.2857    0.1429    0.7143
  band No.  band energies     occupation 
      1      -0.1707      0.00000
      2      -0.2147      0.00000
      3      -0.6232      0.00000
      4      -0.1381      0.00000
      5       0.0907      0.00000
      6       0.3914      0.00000
      7       1.4537      0.00000
      8       0.6825      0.00000
      9      -0.9934      0.00000
     10      -0.3382      0.00000
     11      -0.7536      0.00000
     12      -0.9648      0.00000
     13       0.2071      0.00000
     14       0.4341      0.00000
     15       0.7216      0.00000
     16       0.6258      0.00000

 k-point 140 :      -0.4286   -0.7143   -0.5714
  band No.  band energies     occupation 
      1       0.0945      0.00000
      2       0.1450      0.00000
      3       0.3984      0.00000
      4      -0.2584      0.00000
      5       0.0280      0.00000
      6      -0.1145      0.00000
      7      -0.6767      0.00000
      8      -0.3289      0.00000
      9       0.3596      0.00000
     10       0.6294      0.00000
     11       0.9098      0.00000
     12      -0.6206      0.00000
     13      -0.5429      0.00000
     14       0.3319      0.00000
     15      -0.4658      0.00000
     16       0.8255      0.00000

 k-point 141 :       0.1429    0.5714   -0.1429
  band No.  band energies     occupation 
      1       0.0804      0.00000
      2       0.2818      0.00000
      3      -0.0339      0.00000
      4       0.1733      0.00000
      5      -0.0299      0.00000
      6      -0.1937      0.00000
      7      -1.0143      0.00000
      8       1.4083      0.00000
      9      -0.9493      0.00000
     10       0.8426      0.00000
     11      -1.2650      0.00000
     12       0.6611      0.00000
     13       1.6191      0.00000
     14      -0.3324      0.00000
     15      -1.0647      0.00000
     16      -1.1248      0.00000

 k-point 142 :       0.4286   -0.4286    0.2857
  band No.  band energies     occupation 
      1       0.1693      0.00000
      2       0.2784      0.00000
      3       0.5152      0.00000
      4       0.1227      0.00000
      5      -0.1091      0.00000
      6      -0.2999      0.00000
      7      -1.5210      0.00000
      8      -0.5909      0.00000
      9       0.9763      0.00000
     10       0.2966      0.00000
     11       0.6960      0.00000
     12       1.0100      0.00000
     13       0.0259      0.00000
     14      -0.7175      0.00000
     15      -0.6424      0.00000
     16      -0.6665      0.00000

 k-point 143 :      -0.1429    0.1429   -0.4286
  band No.  band energies     occupation 
      1      -0.0957      0.00000
      2      -0.2212      0.00000
      3      -0.4345      0.00000
      4       0.3226      0.00000
      5      -0.0188      0.00000
      6       0.1639      0.00000
      7       0.6378      0.00000
      8       0.2536      0.00000
      9      -0.2473      0.00000
     10      -0.6980      0.00000
     11      -0.8828      0.00000
     12       0.6557      0.00000
     13       0.5086      0.00000
     14      -0.1946      0.00000
     15       0.4421      0.00000
     16      -0.9999      0.00000

 k-point 144 :      -0.2857    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0790      0.00000
      2      -0.3023      0.00000
      3       0.0863      0.00000
      4      -0.2307      0.00000
      5       0.0220      0.00000
      6       0.1867      0.00000
      7       1.0690      0.00000
      8      -1.2800      0.00000
      9       0.7756      0.00000
     10      -0.7898      0.00000
     11       1.3610      0.00000
     12      -0.8235      0.00000
     13      -1.7580      0.00000
     14       0.4346      0.00000
     15       1.1013      0.00000
     16       1.1232      0.00000

 k-point 145 :      -0.1429    0.1429   -0.5714
  band No.  band energies     occupation 
      1      -0.1705      0.00000
      2      -0.2926      0.00000
      3      -0.5748      0.00000
      4      -0.1044      0.00000
      5       0.1063      0.00000
      6       0.3701      0.00000
      7       1.4686      0.00000
      8       0.5958      0.00000
      9      -0.9261      0.00000
     10      -0.3492      0.00000
     11      -0.7178      0.00000
     12      -0.9661      0.00000
     13       0.0721      0.00000
     14       0.6456      0.00000
     15       0.6665      0.00000
     16       0.5628      0.00000

 k-point 146 :      -0.2857   -0.7143   -0.1429
  band No.  band energies     occupation 
      1       0.0958      0.00000
      2       0.1768      0.00000
      3       0.4372      0.00000
      4      -0.3208      0.00000
      5       0.0182      0.00000
      6      -0.1379      0.00000
      7      -0.6304      0.00000
      8      -0.2154      0.00000
      9       0.2047      0.00000
     10       0.6916      0.00000
     11       0.9362      0.00000
     12      -0.7114      0.00000
     13      -0.5983      0.00000
     14       0.3148      0.00000
     15      -0.4367      0.00000
     16       0.9160      0.00000

 k-point 147 :       0.4286    0.5714    0.7143
  band No.  band energies     occupation 
      1       0.0790      0.00000
      2       0.3189      0.00000
      3      -0.1092      0.00000
      4       0.1979      0.00000
      5      -0.0326      0.00000
      6      -0.1509      0.00000
      7      -1.0744      0.00000
      8       1.3948      0.00000
      9      -0.8763      0.00000
     10       0.7964      0.00000
     11      -1.3435      0.00000
     12       0.7665      0.00000
     13       1.7999      0.00000
     14      -0.5183      0.00000
     15      -1.0454      0.00000
     16      -1.1419      0.00000

 k-point 148 :       0.2857    0.4286    0.5714
  band No.  band energies     occupation 
      1       0.0788      0.00000
      2       0.3021      0.00000
      3      -0.0865      0.00000
      4       0.2305      0.00000
      5      -0.0222      0.00000
      6      -0.1869      0.00000
      7      -1.0691      0.00000
      8       1.2799      0.00000
      9      -0.7758      0.00000
     10       0.7897      0.00000
     11      -1.3611      0.00000
     12       0.8234      0.00000
     13       1.7579      0.00000
     14      -0.4347      0.00000
     15      -1.1014      0.00000
     16      -1.1232      0.00000

 k-point 149 :      -0.4286   -0.1429   -0.8571
  band No.  band energies     occupation 
      1      -0.1695      0.00000
      2      -0.2785      0.00000
      3      -0.5153      0.00000
      4      -0.1229      0.00000
      5       0.1088      0.00000
      6       0.2997      0.00000
      7       1.5209      0.00000
      8       0.5908      0.00000
      9      -0.9765      0.00000
     10      -0.2967      0.00000
     11      -0.6960      0.00000
     12      -1.0101      0.00000
     13      -0.0260      0.00000
     14       0.7174      0.00000
     15       0.6423      0.00000
     16       0.6664      0.00000

 k-point 150 :       0.1429   -0.2857    0.2857
  band No.  band energies     occupation 
      1       0.0955      0.00000
      2       0.2210      0.00000
      3       0.4343      0.00000
      4      -0.3228      0.00000
      5       0.0187      0.00000
      6      -0.1641      0.00000
      7      -0.6379      0.00000
      8      -0.2537      0.00000
      9       0.2471      0.00000
     10       0.6979      0.00000
     11       0.8827      0.00000
     12      -0.6558      0.00000
     13      -0.5087      0.00000
     14       0.1945      0.00000
     15      -0.4422      0.00000
     16       0.9998      0.00000

 k-point 151 :       0.4286    0.8571    0.1429
  band No.  band energies     occupation 
      1      -0.0944      0.00000
      2      -0.1899      0.00000
      3      -0.3921      0.00000
      4       0.2630      0.00000
      5      -0.0264      0.00000
      6       0.1316      0.00000
      7       0.6851      0.00000
      8       0.3443      0.00000
      9      -0.3790      0.00000
     10      -0.6391      0.00000
     11      -0.8399      0.00000
     12       0.5497      0.00000
     13       0.4587      0.00000
     14      -0.2124      0.00000
     15       0.4729      0.00000
     16      -0.9178      0.00000

 k-point 152 :      -0.1429   -0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0804      0.00000
      2      -0.2496      0.00000
      3      -0.0052      0.00000
      4      -0.2145      0.00000
      5       0.0141      0.00000
      6       0.2446      0.00000
      7       1.0070      0.00000
      8      -1.3040      0.00000
      9       0.8601      0.00000
     10      -0.8380      0.00000
     11       1.2860      0.00000
     12      -0.7216      0.00000
     13      -1.5662      0.00000
     14       0.2342      0.00000
     15       1.1246      0.00000
     16       1.1012      0.00000

 k-point 153 :      -0.2857   -0.5714   -0.4286
  band No.  band energies     occupation 
      1       0.1694      0.00000
      2       0.2107      0.00000
      3       0.5479      0.00000
      4       0.1652      0.00000
      5      -0.0973      0.00000
      6      -0.3207      0.00000
      7      -1.5074      0.00000
      8      -0.6698      0.00000
      9       1.0372      0.00000
     10       0.2806      0.00000
     11       0.7447      0.00000
     12       1.0011      0.00000
     13      -0.1058      0.00000
     14      -0.5088      0.00000
     15      -0.6897      0.00000
     16      -0.7377      0.00000

 k-point 154 :       0.4286   -0.1429   -0.2857
  band No.  band energies     occupation 
      1      -0.0947      0.00000
      2      -0.1451      0.00000
      3      -0.3986      0.00000
      4       0.2582      0.00000
      5      -0.0282      0.00000
      6       0.1143      0.00000
      7       0.6766      0.00000
      8       0.3288      0.00000
      9      -0.3597      0.00000
     10      -0.6295      0.00000
     11      -0.9098      0.00000
     12       0.6206      0.00000
     13       0.5428      0.00000
     14      -0.3320      0.00000
     15       0.4658      0.00000
     16      -0.8256      0.00000

 k-point 155 :      -0.2857    0.4286   -0.1429
  band No.  band energies     occupation 
      1       0.1705      0.00000
      2       0.2145      0.00000
      3       0.6230      0.00000
      4       0.1379      0.00000
      5      -0.0909      0.00000
      6      -0.3915      0.00000
      7      -1.4538      0.00000
      8      -0.6826      0.00000
      9       0.9933      0.00000
     10       0.3382      0.00000
     11       0.7535      0.00000
     12       0.9647      0.00000
     13      -0.2071      0.00000
     14      -0.4342      0.00000
     15      -0.7216      0.00000
     16      -0.6259      0.00000

 k-point 156 :      -0.1429   -0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.0805      0.00000
      2      -0.2821      0.00000
      3       0.0337      0.00000
      4      -0.1734      0.00000
      5       0.0296      0.00000
      6       0.1935      0.00000
      7       1.0142      0.00000
      8      -1.4084      0.00000
      9       0.9492      0.00000
     10      -0.8427      0.00000
     11       1.2650      0.00000
     12      -0.6612      0.00000
     13      -1.6192      0.00000
     14       0.3323      0.00000
     15       1.0646      0.00000
     16       1.1248      0.00000

 k-point 157 :       0.4286    0.2857    0.8571
  band No.  band energies     occupation 
      1      -0.0790      0.00000
      2      -0.0853      0.00000
      3      -0.3630      0.00000
      4      -0.0708      0.00000
      5       0.0588      0.00000
      6       0.1592      0.00000
      7       1.0209      0.00000
      8       0.5175      0.00000
      9      -1.0294      0.00000
     10       0.1190      0.00000
     11      -0.0131      0.00000
     12      -1.6498      0.00000
     13       0.5612      0.00000
     14       0.1706      0.00000
     15       0.4553      0.00000
     16       1.1120      0.00000

 k-point 158 :      -0.4286    0.1429    0.4286
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0001      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000

 k-point 159 :       0.1429    0.5714   -0.2857
  band No.  band energies     occupation 
      1       0.0002      0.00000
      2       0.0009      0.00000
      3       0.0350      0.00000
      4      -0.0471      0.00000
      5      -0.0077      0.00000
      6       0.0042      0.00000
      7       0.0153      0.00000
      8       0.1272      0.00000
      9      -0.1337      0.00000
     10      -0.0207      0.00000
     11       0.0485      0.00000
     12      -0.0514      0.00000
     13       0.0851      0.00000
     14      -0.1476      0.00000
     15       0.1412      0.00000
     16       0.0562      0.00000

 k-point 160 :       0.1429   -0.2857    0.5714
  band No.  band energies     occupation 
      1      -0.0790      0.00000
      2      -0.0849      0.00000
      3      -0.3208      0.00000
      4      -0.1163      0.00000
      5       0.0597      0.00000
      6       0.1610      0.00000
      7       1.0265      0.00000
      8       0.4887      0.00000
      9      -1.0056      0.00000
     10       0.1135      0.00000
     11      -0.0057      0.00000
     12      -1.6536      0.00000
     13       0.5715      0.00000
     14       0.1599      0.00000
     15       0.4540      0.00000
     16       1.1228      0.00000

 k-point 161 :       0.4286   -0.4286    0.1429
  band No.  band energies     occupation 
      1       0.0788      0.00000
      2       0.0851      0.00000
      3       0.3628      0.00000
      4       0.0706      0.00000
      5      -0.0591      0.00000
      6      -0.1594      0.00000
      7      -1.0210      0.00000
      8      -0.5176      0.00000
      9       1.0293      0.00000
     10      -0.1191      0.00000
     11       0.0130      0.00000
     12       1.6497      0.00000
     13      -0.5613      0.00000
     14      -0.1707      0.00000
     15      -0.4554      0.00000
     16      -1.1121      0.00000

 k-point 162 :      -0.2857    0.1429   -0.4286
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0001      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000

 k-point 163 :      -0.4286   -0.8571   -0.2857
  band No.  band energies     occupation 
      1       0.0002      0.00000
      2       0.0008      0.00000
      3       0.0475      0.00000
      4      -0.0598      0.00000
      5      -0.0074      0.00000
      6       0.0042      0.00000
      7       0.0154      0.00000
      8       0.1285      0.00000
      9      -0.1351      0.00000
     10      -0.0222      0.00000
     11       0.0499      0.00000
     12      -0.0511      0.00000
     13       0.0853      0.00000
     14      -0.1478      0.00000
     15       0.1410      0.00000
     16       0.0558      0.00000

 k-point 164 :       0.1429    0.4286   -0.4286
  band No.  band energies     occupation 
      1      -0.0004      0.00000
      2      -0.0011      0.00000
      3      -0.0352      0.00000
      4       0.0469      0.00000
      5       0.0075      0.00000
      6      -0.0044      0.00000
      7      -0.0154      0.00000
      8      -0.1273      0.00000
      9       0.1336      0.00000
     10       0.0206      0.00000
     11      -0.0486      0.00000
     12       0.0514      0.00000
     13      -0.0852      0.00000
     14       0.1475      0.00000
     15      -0.1413      0.00000
     16      -0.0563      0.00000

 k-point 165 :       0.4286    0.2857    0.7143
  band No.  band energies     occupation 
      1      -0.0006      0.00000
      2       0.0115      0.00000
      3      -0.0565      0.00000
      4       0.0933      0.00000
      5      -0.0386      0.00000
      6       0.0151      0.00000
      7      -0.0008      0.00000
      8      -0.1625      0.00000
      9       0.1529      0.00000
     10      -0.1032      0.00000
     11       0.0645      0.00000
     12       0.1172      0.00000
     13      -0.0798      0.00000
     14       0.0164      0.00000
     15      -0.0402      0.00000
     16      -0.0228      0.00000

 k-point 166 :      -0.2857   -0.7143   -0.4286
  band No.  band energies     occupation 
      1       0.0965      0.00000
      2       0.1896      0.00000
      3       0.5496      0.00000
      4      -0.2847      0.00000
      5      -0.0087      0.00000
      6      -0.0231      0.00000
      7      -0.9071      0.00000
      8      -0.9159      0.00000
      9       0.9843      0.00000
     10       1.4163      0.00000
     11      -0.3905      0.00000
     12       0.5188      0.00000
     13      -1.3602      0.00000
     14       0.2297      0.00000
     15       0.5263      0.00000
     16      -0.8698      0.00000

 k-point 167 :       0.1429    0.4286   -0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0001      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0001      0.00000
     16      -0.0000      0.00000

 k-point 168 :       0.4286    0.7143    0.2857
  band No.  band energies     occupation 
      1       0.0965      0.00000
      2       0.1876      0.00000
      3       0.5726      0.00000
      4      -0.3056      0.00000
      5      -0.0088      0.00000
      6      -0.0232      0.00000
      7      -0.9051      0.00000
      8      -0.9219      0.00000
      9       0.9885      0.00000
     10       1.4112      0.00000
     11      -0.3865      0.00000
     12       0.5269      0.00000
     13      -1.3671      0.00000
     14       0.2267      0.00000
     15       0.5268      0.00000
     16      -0.8620      0.00000

 k-point 169 :      -0.2857    0.1429    0.4286
  band No.  band energies     occupation 
      1      -0.0967      0.00000
      2      -0.1898      0.00000
      3      -0.5498      0.00000
      4       0.2845      0.00000
      5       0.0085      0.00000
      6       0.0229      0.00000
      7       0.9070      0.00000
      8       0.9158      0.00000
      9      -0.9844      0.00000
     10      -1.4164      0.00000
     11       0.3904      0.00000
     12      -0.5189      0.00000
     13       1.3601      0.00000
     14      -0.2298      0.00000
     15      -0.5264      0.00000
     16       0.8697      0.00000

 k-point 170 :      -0.2857   -0.5714   -0.7143
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0000      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0001      0.00000
     15      -0.0000      0.00000
     16      -0.0001      0.00000

 k-point 171 :       0.2857    0.4286    0.7143
  band No.  band energies     occupation 
      1      -0.0006      0.00000
      2       0.0120      0.00000
      3      -0.0545      0.00000
      4       0.0906      0.00000
      5      -0.0385      0.00000
      6       0.0151      0.00000
      7      -0.0006      0.00000
      8      -0.1624      0.00000
      9       0.1526      0.00000
     10      -0.1037      0.00000
     11       0.0649      0.00000
     12       0.1170      0.00000
     13      -0.0798      0.00000
     14       0.0167      0.00000
     15      -0.0402      0.00000
     16      -0.0234      0.00000

 k-point 172 :       0.4286   -0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0004      0.00000
      2      -0.0116      0.00000
      3       0.0564      0.00000
      4      -0.0935      0.00000
      5       0.0384      0.00000
      6      -0.0153      0.00000
      7       0.0007      0.00000
      8       0.1624      0.00000
      9      -0.1530      0.00000
     10       0.1031      0.00000
     11      -0.0646      0.00000
     12      -0.1172      0.00000
     13       0.0798      0.00000
     14      -0.0164      0.00000
     15       0.0402      0.00000
     16       0.0227      0.00000


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


    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0747: real time      0.0747
    STRESS:  cpu time      1.2946: real time      1.2946
    FORCOR:  cpu time      0.0327: real time      0.0327
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0745: real time      0.0745
    STRESS:  cpu time      1.2941: real time      1.2941
    FORCOR:  cpu time      0.0326: real time      0.0326
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0745: real time      0.0745
    STRESS:  cpu time      1.2913: real time      1.2913
    FORCOR:  cpu time      0.0325: real time      0.0325
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0749: real time      0.0749
    STRESS:  cpu time      1.2931: real time      1.2932
    FORCOR:  cpu time      0.0325: real time      0.0325
    OFIELD:  cpu time      0.0001: real time      0.0001

 INTERNAL STRAIN TENSOR  FOR ION    2  DIRECTION 2   (eV/Angst):
 -----------------------------------------------------------------------------
     0.01126 -0.83974  4.66892
    -0.73557 -0.01786  0.00414
     4.69244  0.00413  0.00237


 POSITION                   FORCE-CONSTANT FOR ION    2 DIRECTION 2 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      1.40250      1.36250      1.36250         0.000830      5.365193     -0.846019
      0.00000      0.00000      0.00000        -0.000830     -5.365193      0.846019
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


 BORN EFFECTIVE CHARGE FOR ION    2 DIRECTION 2 :  -0.000   2.044   0.001
                   rigid augmentation           :   0.000  -8.045  -0.000
                   ionic contribution           :   0.000  12.000  -0.000
                   Berry contribution           :  -0.000  -1.911   0.001


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


  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


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



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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
           6.135680     0.000000    -0.000000
           0.000000     6.131250    -0.010490
           0.000000    -0.010490     6.131250
 ------------------------------------------------------


 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (e  Angst)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.12522    -0.02154    -0.02154     0.00000    -1.76887    -0.00000
  y     0.00000    -0.00000    -0.00000    -0.05552    -0.00000    -1.74792
  z    -0.00000    -0.00000    -0.00000    -1.74792    -0.00000    -0.05552

 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.04957    -0.00853    -0.00853     0.00000    -0.70029    -0.00000
  y     0.00000    -0.00000    -0.00000    -0.02198    -0.00000    -0.69199
  z    -0.00000    -0.00000    -0.00000    -0.69199    -0.00000    -0.02198
 
 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
 ---------------------------------------------------------------------------------
 ion    1
    1    -2.06457    -0.00000    -0.00000
    2    -0.00000    -2.06176    -0.00074
    3    -0.00000    -0.00074    -2.06176
 ion    2
    1     2.06457     0.00000     0.00000
    2     0.00000     2.06176     0.00074
    3     0.00000     0.00074     2.06176

 INTERNAL STRAIN TENSOR FOR ION    1 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.25342     0.82025     0.82025     0.00000    -4.74362    -0.00000
  y     0.00000     0.00000    -0.00000     0.53629    -0.00000    -4.61912
  z    -0.00000    -0.00000     0.00000    -4.75216    -0.00000     1.03967

 INTERNAL STRAIN TENSOR FOR ION    2 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.26119    -0.82753    -0.82753    -0.00000     4.73119     0.00000
  y    -0.00000    -0.00000     0.00000    -0.73557     0.00000     4.66892
  z     0.00000     0.00000    -0.00000     4.69244     0.00000    -0.83974


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


 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z          2X          2Y          2Z 
  1X    -5.319923   -0.000000    0.000000    5.319923    0.000000   -0.000000
  1Y    -0.000000   -5.373158    0.844473    0.000000    5.373158   -0.844473
  1Z     0.000000    0.844473   -5.373158   -0.000000   -0.844473    5.373158
  2X     5.317266    0.000000   -0.000000   -5.317266   -0.000000    0.000000
  2Y     0.000000    5.365193   -0.846019   -0.000000   -5.365193    0.846019
  2Z    -0.000000   -0.846019    5.365193    0.000000    0.846019   -5.365193
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =    8.402638 THz    52.795331 2PiTHz  280.281832 cm-1    34.750503 meV
             X         Y         Z           dx          dy          dz
      1.402500  1.362500  1.362500    -0.000000   -0.579309    0.579309  
      0.000000  0.000000  0.000000    -0.000000    0.405464   -0.405464  
 
   2 f  =    7.773094 THz    48.839792 2PiTHz  259.282519 cm-1    32.146921 meV
             X         Y         Z           dx          dy          dz
      1.402500  1.362500  1.362500     0.819195   -0.000000   -0.000000  
      0.000000  0.000000  0.000000    -0.573516    0.000000    0.000000  
 
   3 f  =    7.169898 THz    45.049795 2PiTHz  239.162039 cm-1    29.652300 meV
             X         Y         Z           dx          dy          dz
      1.402500  1.362500  1.362500    -0.000000   -0.579411   -0.579411  
      0.000000  0.000000  0.000000     0.000000    0.405319    0.405319  
 
   4 f/i=    0.000912 THz     0.005731 2PiTHz    0.030427 cm-1     0.003772 meV
             X         Y         Z           dx          dy          dz
      1.402500  1.362500  1.362500     0.573516   -0.000000    0.000000  
      0.000000  0.000000  0.000000     0.819195   -0.000000    0.000000  
 
   5 f/i=    0.002038 THz     0.012808 2PiTHz    0.067996 cm-1     0.008430 meV
             X         Y         Z           dx          dy          dz
      1.402500  1.362500  1.362500     0.000000    0.405464   -0.405464  
      0.000000  0.000000  0.000000     0.000000    0.579309   -0.579309  
 
   6 f/i=    0.003540 THz     0.022244 2PiTHz    0.118090 cm-1     0.014641 meV
             X         Y         Z           dx          dy          dz
      1.402500  1.362500  1.362500     0.000000   -0.405319   -0.405319  
      0.000000  0.000000  0.000000     0.000000   -0.579411   -0.579411  
 


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




 MACROSCOPIC STATIC DIELECTRIC TENSOR IONIC CONTRIBUTION
 ------------------------------------------------------
           3.583433     0.000000    -0.000000
           0.000000     3.630388     0.574070
          -0.000000     0.574070     3.630388
 ------------------------------------------------------


 ELASTIC MODULI CONTR FROM IONIC RELAXATION (kBar)
 Direction    XX          YY          ZZ          XY          YZ          ZX
 --------------------------------------------------------------------------------
 XX          -0.4928     -1.5780     -1.5780     -0.0000      9.0734      0.0000
 YY          -1.5780     -5.0527     -5.0527     -0.0000     29.0531      0.0000
 ZZ          -1.5780     -5.0527     -5.0527     -0.0000     29.0531     -0.0000
 XY          -0.0000     -0.0000     -0.0000   -164.5187      0.0000     29.0668
 YZ           9.0734     29.0531     29.0531      0.0000   -167.0573     -0.0000
 ZX           0.0000      0.0000     -0.0000     29.0668     -0.0000   -159.3510
 --------------------------------------------------------------------------------


 PIEZOELECTRIC TENSOR IONIC CONTR  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.03954    -0.12661    -0.12661    -0.00000     0.72804     0.00000
  y    -0.00000    -0.00000     0.00000     0.01702     0.00000     0.70087
  z     0.00000     0.00000    -0.00000     0.72055     0.00000    -0.03227


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


     LOOP+:  cpu time    395.1196: real time    395.1768
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    64385. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      22969. kBytes
   fftplans                                :       1985. kBytes
   grid                                    :       4190. kBytes
   one-center                              :         31. kBytes
   wavefun                                 :       5210. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      395.632
                            User time (sec):      394.827
                          System time (sec):        0.805
                         Elapsed time (sec):      396.244
  
                   Maximum memory used (kb):      295168.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       310214
                          Major page faults:          155
                 Voluntary context switches:         1843
