 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  0.257  0.243  0.243-   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)
     0.257339450  0.242660550  0.242660550
     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) 
   0.25733945  0.24266055  0.24266055
   0.00000000  0.00000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   1.32250000  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      0.0000
 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         5100 (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      0.0381: real time      0.0381
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      1.2063: real time      1.2063
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3758: real time      1.3759

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.9033367E+02  (-0.9180938E+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  =        69.24224574
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00058570
  eigenvalues    EBANDS =        39.25739283
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        90.33366966 eV

  energy without entropy =       90.33425536  energy(sigma->0) =       90.33396251


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




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


     EDDAV:  cpu time      1.3085: real time      1.3087
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3089: real time      1.3092

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.9155444E+02  (-0.8538510E+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  =        69.24224574
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -52.29763528
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.22077274 eV

  energy without entropy =       -1.22077274  energy(sigma->0) =       -1.22077274


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




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


     EDDAV:  cpu time      1.3827: real time      1.3828
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3833: real time      1.3834

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.5991736E+01  (-0.5967509E+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  =        69.24224574
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -58.28937164
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.21250910 eV

  energy without entropy =       -7.21250910  energy(sigma->0) =       -7.21250910


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




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


     EDDAV:  cpu time      1.3688: real time      1.3689
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3692: real time      1.3694

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) :-0.6284244E-01  (-0.6283070E-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  =        69.24224574
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -58.35221408
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.27535155 eV

  energy without entropy =       -7.27535155  energy(sigma->0) =       -7.27535155


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




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


     EDDAV:  cpu time      1.3721: real time      1.3722
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1100: real time      0.1100
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4846: real time      1.4847

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.7289501E-03  (-0.7289344E-03)
 number of electron      18.0000007 magnetization 
 augmentation part        7.1319661 magnetization 

 Broyden mixing:
  rms(total) = 0.65689E+00    rms(broyden)= 0.65689E+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  =        69.24224574
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -58.35294303
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.27608050 eV

  energy without entropy =       -7.27608050  energy(sigma->0) =       -7.27608050


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




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


    POTLOK:  cpu time      0.0345: real time      0.0346
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      1.6075: real time      1.6076
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8783: real time      1.8784

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.4090859E+00  (-0.7327040E-01)
 number of electron      18.0000007 magnetization 
 augmentation part        7.2451872 magnetization 

 Broyden mixing:
  rms(total) = 0.51628E+00    rms(broyden)= 0.51628E+00
  rms(prec ) = 0.61970E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9415
  1.9415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.72675894
  -Hartree energ DENC   =      -690.10232680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24172030
  PAW double counting   =      1798.60715904    -1970.54761592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -66.84755300
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.86699463 eV

  energy without entropy =       -6.86699463  energy(sigma->0) =       -6.86699463


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




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


    POTLOK:  cpu time      0.0329: real time      0.0330
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      1.3724: real time      1.3724
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6417: real time      1.6418

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.1920743E-01  (-0.2473411E-01)
 number of electron      18.0000007 magnetization 
 augmentation part        7.2296967 magnetization 

 Broyden mixing:
  rms(total) = 0.26293E+00    rms(broyden)= 0.26293E+00
  rms(prec ) = 0.29685E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7234
  0.9352  2.5116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.72675894
  -Hartree energ DENC   =      -691.25013834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.43248853
  PAW double counting   =      1961.02093123    -2135.08465125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.74803910
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84778720 eV

  energy without entropy =       -6.84778720  energy(sigma->0) =       -6.84778720


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




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


    POTLOK:  cpu time      0.0324: real time      0.0325
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      1.3798: real time      1.3798
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1076: real time      0.1076
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6532: real time      1.6533

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.7057812E-03  (-0.4922064E-03)
 number of electron      18.0000007 magnetization 
 augmentation part        7.2301752 magnetization 

 Broyden mixing:
  rms(total) = 0.68598E-01    rms(broyden)= 0.68598E-01
  rms(prec ) = 0.83567E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5374
  2.4182  0.9643  1.2298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.72675894
  -Hartree energ DENC   =      -690.47182503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.45095101
  PAW double counting   =      2098.59938686    -2273.31123342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.89598257
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84708142 eV

  energy without entropy =       -6.84708142  energy(sigma->0) =       -6.84708142


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




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


    POTLOK:  cpu time      0.0356: real time      0.0357
    SETDIJ:  cpu time      0.1316: real time      0.1316
     EDDAV:  cpu time      1.4155: real time      1.4156
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1023: real time      0.1023
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6873: real time      1.6874

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.2821246E-03  (-0.1161880E-03)
 number of electron      18.0000007 magnetization 
 augmentation part        7.2297828 magnetization 

 Broyden mixing:
  rms(total) = 0.10459E-01    rms(broyden)= 0.10459E-01
  rms(prec ) = 0.14903E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9234
  2.7342  2.7342  0.9718  1.2535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.72675894
  -Hartree energ DENC   =      -690.17854876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.45298651
  PAW double counting   =      2149.76691568    -2324.70698448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.96335423
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84736354 eV

  energy without entropy =       -6.84736354  energy(sigma->0) =       -6.84736354


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




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


    POTLOK:  cpu time      0.0324: real time      0.0325
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      1.4488: real time      1.4489
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7167: real time      1.7169

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.1754633E-03  (-0.2231025E-04)
 number of electron      18.0000007 magnetization 
 augmentation part        7.2304472 magnetization 

 Broyden mixing:
  rms(total) = 0.62999E-02    rms(broyden)= 0.62999E-02
  rms(prec ) = 0.75650E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7126
  2.6722  2.6109  1.2839  0.9436  1.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.72675894
  -Hartree energ DENC   =      -690.22556524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.45232798
  PAW double counting   =      2136.11202589    -2310.99830090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.96964848
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84753901 eV

  energy without entropy =       -6.84753901  energy(sigma->0) =       -6.84753901


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




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


    POTLOK:  cpu time      0.0323: real time      0.0324
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      1.2704: real time      1.2706
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5383: real time      1.5385

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) : 0.7589716E-05  (-0.3875601E-05)
 number of electron      18.0000007 magnetization 
 augmentation part        7.2298892 magnetization 

 Broyden mixing:
  rms(total) = 0.59180E-03    rms(broyden)= 0.59178E-03
  rms(prec ) = 0.11767E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6504
  2.5596  2.5596  1.7583  1.2055  0.8309  0.9887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.72675894
  -Hartree energ DENC   =      -690.25332876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.45578699
  PAW double counting   =      2140.78247542    -2315.71126508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.90282172
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84753142 eV

  energy without entropy =       -6.84753142  energy(sigma->0) =       -6.84753142


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




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


    POTLOK:  cpu time      0.0324: real time      0.0325
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      1.4578: real time      1.4579
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.6212: real time      1.6214

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.7941076E-06  (-0.4402330E-06)
 number of electron      18.0000007 magnetization 
 augmentation part        7.2298892 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.72675894
  -Hartree energ DENC   =      -690.26013257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.45633698
  PAW double counting   =      2140.76432487    -2315.69012694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.89955629
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84753221 eV

  energy without entropy =       -6.84753221  energy(sigma->0) =       -6.84753221


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




 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 -36.4353
 
 
 
 E-fermi :   2.1226     XC(G=0):  -9.5108     alpha+bet : -7.8547

 val. band max:        1.9064319131   @ k =   0.0000   0.0000   0.0000
 cond. band min:       3.8779005855   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.9714686724
 Fermi energy:         2.1225892990

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0937      2.00000
      2      -4.3985      2.00000
      3      -4.3712      2.00000
      4      -4.3440      2.00000
      5      -3.9030      2.00000
      6      -3.9026      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     -10.9482      2.00000
      2      -4.3898      2.00000
      3      -4.3462      2.00000
      4      -4.3190      2.00000
      5      -3.9051      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     3 :       0.0000    0.1429    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      -3.9044      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     4 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5881      2.00000
      2      -4.3138      2.00000
      3      -4.2776      2.00000
      4      -4.2707      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     5 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.5972      2.00000
      2      -4.3214      2.00000
      3      -4.3038      2.00000
      4      -4.2509      2.00000
      5      -3.8981      2.00000
      6      -3.8947      2.00000
      7      -1.3254      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     6 :       0.4286    0.0000    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     7 :       0.0000    0.4286    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     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      -3.9220      2.00000
      6      -3.8895      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     -10.6105      2.00000
      2      -4.3738      2.00000
      3      -4.2596      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    11 :       0.0000    0.2857    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    12 :       0.1429    0.0000    0.2857
  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    13 :       0.1429   -0.1429   -0.1429
  band No.  band energies     occupation 
      1     -10.6125      2.00000
      2      -4.3667      2.00000
      3      -4.2865      2.00000
      4      -4.2406      2.00000
      5      -3.9262      2.00000
      6      -3.8775      2.00000
      7      -0.8291      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    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2603      2.00000
      2      -4.2689      2.00000
      3      -4.2181      2.00000
      4      -4.0921      2.00000
      5      -3.8767      2.00000
      6      -3.8673      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    15 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
      1     -10.2722      2.00000
      2      -4.2910      2.00000
      3      -4.2541      2.00000
      4      -4.0601      2.00000
      5      -3.8688      2.00000
      6      -3.8637      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    16 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
      1     -10.2732      2.00000
      2      -4.2987      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       9.6937      0.00000
     14      13.2705      0.00000
     15      15.1360      0.00000
     16      15.1638      0.00000

 k-point    17 :       0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1     -10.2619      2.00000
      2      -4.2710      2.00000
      3      -4.2049      2.00000
      4      -4.1187      2.00000
      5      -3.8670      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       8.2033      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    18 :      -0.4286    0.1429    0.0000
  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    19 :       0.0000   -0.4286    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    20 :       0.1429    0.0000   -0.4286
  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      -3.6923      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    21 :       0.4286   -0.1429   -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    22 :      -0.2857    0.1429    0.0000
  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      -3.9150      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    23 :       0.0000   -0.2857    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      -3.9130      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    24 :       0.1429    0.0000   -0.2857
  band No.  band energies     occupation 
      1     -10.3802      2.00000
      2      -4.2895      2.00000
      3      -4.2625      2.00000
      4      -4.1551      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    25 :      -0.4286   -0.1429   -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    26 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7328      2.00000
      2      -4.3572      2.00000
      3      -4.3172      2.00000
      4      -4.2822      2.00000
      5      -3.9194      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     -10.7369      2.00000
      2      -4.3411      2.00000
      3      -4.3302      2.00000
      4      -4.2947      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    28 :      -0.2857   -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    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     -10.1435      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    32 :       0.0000    0.4286    0.2857
  band No.  band energies     occupation 
      1     -10.1490      2.00000
      2      -4.3485      2.00000
      3      -4.1697      2.00000
      4      -4.0876      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    33 :       0.2857    0.0000    0.4286
  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    34 :       0.1429   -0.2857   -0.2857
  band No.  band energies     occupation 
      1     -10.1457      2.00000
      2      -4.3379      2.00000
      3      -4.1482      2.00000
      4      -4.1137      2.00000
      5      -3.8514      2.00000
      6      -3.8492      2.00000
      7      -1.9787      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    35 :      -0.4286    0.2857    0.0000
  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      -3.6235      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    36 :       0.0000   -0.4286    0.2857
  band No.  band energies     occupation 
      1     -10.0024      2.00000
      2      -4.2849      2.00000
      3      -4.1661      2.00000
      4      -3.9762      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    37 :       0.2857    0.0000   -0.4286
  band No.  band energies     occupation 
      1      -9.9995      2.00000
      2      -4.2783      2.00000
      3      -4.1448      2.00000
      4      -4.0015      2.00000
      5      -3.8717      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    38 :       0.2857   -0.2857   -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      -3.8730      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    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     -10.1158      2.00000
      2      -4.2681      2.00000
      3      -4.2149      2.00000
      4      -3.9768      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    41 :       0.4286   -0.2857   -0.2857
  band No.  band energies     occupation 
      1     -10.0993      2.00000
      2      -4.2356      2.00000
      3      -4.1636      2.00000
      4      -3.9685      2.00000
      5      -3.9080      2.00000
      6      -3.8182      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    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      -3.8361      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      17.0446      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      -3.8362      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      17.0471      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      -9.9204      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      -0.1383      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    46 :       0.1429   -0.4286   -0.4286
  band No.  band energies     occupation 
      1      -9.9170      2.00000
      2      -4.3235      2.00000
      3      -4.0721      2.00000
      4      -4.0393      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    47 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -10.3202      2.00000
      2      -4.3060      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    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      -3.8578      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     -10.3325      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    51 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -10.0662      2.00000
      2      -4.2376      2.00000
      3      -4.1686      2.00000
      4      -3.9870      2.00000
      5      -3.8903      2.00000
      6      -3.7417      2.00000
      7      -2.6105      2.00000
      8      -0.5913      2.00000
      9       0.4205      2.00000
     10       6.9065      0.00000
     11       7.8482      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    52 :       0.1429   -0.4286    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    53 :       0.2857    0.1429   -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      -3.7190      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    54 :       0.1429    0.4286   -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    55 :       0.2857   -0.1429   -0.2857
  band No.  band energies     occupation 
      1     -10.0694      2.00000
      2      -4.2392      2.00000
      3      -4.1772      2.00000
      4      -4.0041      2.00000
      5      -3.8846      2.00000
      6      -3.7321      2.00000
      7      -2.5765      2.00000
      8      -0.5793      2.00000
      9       0.3943      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    56 :      -0.4286   -0.2857    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      -3.8863      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    57 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1      -9.9651      2.00000
      2      -4.2896      2.00000
      3      -4.1041      2.00000
      4      -4.0303      2.00000
      5      -3.8664      2.00000
      6      -3.6850      2.00000
      7      -2.4747      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    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      -3.8642      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      -3.8641      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      -9.9714      2.00000
      2      -4.2964      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    61 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1      -9.9362      2.00000
      2      -4.2468      2.00000
      3      -4.1272      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      -9.9403      2.00000
      2      -4.2532      2.00000
      3      -4.1491      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

 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      -3.5593      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      -9.9326      2.00000
      2      -4.2385      2.00000
      3      -4.1048      2.00000
      4      -3.9719      2.00000
      5      -3.9133      2.00000
      6      -3.5599      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


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


 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
 11.066  -6.784   0.000   0.000  -0.130   0.000   0.000   0.049
 -6.784   4.808  -0.000  -0.000   0.108   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   0.108   0.000  -0.000   3.739  -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      0.1067: real time      0.1067
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0399: real time      0.0399
    STRESS:  cpu time      0.4996: real time      0.4997
    FORCOR:  cpu time      0.0363: real time      0.0363
    FORHAR:  cpu time      0.0079: real time      0.0079
    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   229.94080   230.16215   230.16215     0.00000     6.47489     0.00000
  E(xc)     -93.49952   -93.49859   -93.49859    -0.00000     0.02438    -0.00000
  Local      -5.81749    -6.55054    -6.55054     0.00008   -19.95773     0.00008
  n-local    39.58681    39.78140    39.41201     0.65010     0.17041     0.44501
  augment    23.19103    23.18850    23.18850    -0.00006    -0.04053    -0.00006
  Kinetic   151.32232   151.67202   150.93769     1.48817    -0.51687     1.10123
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01873    -0.00707    -0.00707     0.00000     0.19473     0.00000
  in kB      -0.74140    -0.27997    -0.27997     0.00000     7.70937     0.00000
  external pressure =       -0.43 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
 -----------------------------------------------------------------------------------------------
   -.406E+01 -.877E-06 -.985E-06   0.429E+01 0.526E-13 0.205E-13   -.162E-01 0.127E-16 0.384E-16   -.525E-04 0.479E-09 0.479E-09
   0.418E+01 -.291E-07 -.560E-07   -.429E+01 -.501E-13 -.215E-13   -.106E+00 0.163E-16 0.126E-16   0.431E-03 -.147E-08 -.147E-08
 -----------------------------------------------------------------------------------------------
   0.122E+00 -.906E-06 -.104E-05   -.178E-14 0.248E-14 -.105E-14   -.123E+00 0.289E-16 0.510E-16   0.379E-03 -.991E-09 -.991E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.32250      1.36250      1.36250         0.212862     -0.000000     -0.000000
      0.00000      0.00000      0.00000        -0.212862      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000006     -0.000001     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.84753221 eV

  energy  without entropy=       -6.84753221  energy(sigma->0) =       -6.84753221
 


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


    POTLOK:  cpu time      0.1643: real time      0.1643


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


 
 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      0.1554: real time      0.1555
    LRDIAG:  cpu time      0.0393: real time      0.0393
    LRDIIS:  cpu time      1.1855: real time      1.1856
    --------------------------------------------
      LOOP:  cpu time      1.3804: real time      1.3806

  free energy    TOTEN  =       -47.18756773 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1575: real time      0.1581
    LRDIAG:  cpu time      0.0389: real time      0.0389
    LRDIIS:  cpu time      1.3298: real time      1.3299
    --------------------------------------------
      LOOP:  cpu time      1.5263: real time      1.5269

  free energy    TOTEN  =       -48.25698283 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1544: real time      0.1548
    LRDIAG:  cpu time      0.0380: real time      0.0380
    LRDIIS:  cpu time      1.3759: real time      1.3759
    --------------------------------------------
      LOOP:  cpu time      1.5683: real time      1.5687

  free energy    TOTEN  =       -48.43768519 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0411: real time      0.0415
    LRDIIS:  cpu time      1.3588: real time      1.3589
    --------------------------------------------
      LOOP:  cpu time      1.4000: real time      1.4003

  free energy    TOTEN  =       -48.44234080 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0388: real time      0.0391
    LRDIIS:  cpu time      1.4110: real time      1.4111
    --------------------------------------------
      LOOP:  cpu time      1.4498: real time      1.4502

  free energy    TOTEN  =       -48.44364249 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0388: real time      0.0391
    LRDIIS:  cpu time      1.4045: real time      1.4046
    --------------------------------------------
      LOOP:  cpu time      1.4433: real time      1.4437

  free energy    TOTEN  =       -48.44365017 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0391: real time      0.0395
    LRDIIS:  cpu time      1.4249: real time      1.4249
    --------------------------------------------
      LOOP:  cpu time      1.4640: real time      1.4644

  free energy    TOTEN  =       -48.44366408 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0390: real time      0.0394
    LRDIIS:  cpu time      1.2748: real time      1.2748
    --------------------------------------------
      LOOP:  cpu time      1.3138: real time      1.3142

  free energy    TOTEN  =       -48.44366421 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0384: real time      0.0387
    LRDIIS:  cpu time      1.1572: real time      1.1572
    --------------------------------------------
      LOOP:  cpu time      1.1956: real time      1.1959

  free energy    TOTEN  =       -48.44366451 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0394: real time      0.0401
    LRDIIS:  cpu time      1.0904: real time      1.0904
    --------------------------------------------
      LOOP:  cpu time      1.1297: real time      1.1305

  free energy    TOTEN  =       -48.44366460 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0395: real time      0.0398
    LRDIIS:  cpu time      1.0167: real time      1.0167
    --------------------------------------------
      LOOP:  cpu time      1.0562: real time      1.0565

  free energy    TOTEN  =       -48.44366461 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0393: real time      0.0397
    LRDIIS:  cpu time      0.9163: real time      0.9163
    --------------------------------------------
      LOOP:  cpu time      0.9556: real time      0.9560

  free energy    TOTEN  =       -48.44366462 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0382: real time      0.0386
    LRDIIS:  cpu time      0.8475: real time      0.8476
    --------------------------------------------
      LOOP:  cpu time      0.8858: real time      0.8862

  free energy    TOTEN  =       -48.44366461 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0390: real time      0.0394
    LRDIIS:  cpu time      0.8243: real time      0.8244
    --------------------------------------------
      LOOP:  cpu time      0.8634: real time      0.8637

  free energy    TOTEN  =       -48.44366461 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0388: real time      0.0391
    LRDIIS:  cpu time      0.7824: real time      0.7824
    --------------------------------------------
      LOOP:  cpu time      0.8212: real time      0.8215

  free energy    TOTEN  =       -48.44366460 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.1567: real time      0.1568
    LRDIAG:  cpu time      0.0392: real time      0.0392
    LRDIIS:  cpu time      1.2199: real time      1.2199
    --------------------------------------------
      LOOP:  cpu time      1.4158: real time      1.4160

  free energy    TOTEN  =       -48.29533053 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1539: real time      0.1543
    LRDIAG:  cpu time      0.0389: real time      0.0389
    LRDIIS:  cpu time      1.3084: real time      1.3084
    --------------------------------------------
      LOOP:  cpu time      1.5012: real time      1.5017

  free energy    TOTEN  =       -49.10046387 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1555: real time      0.1560
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      1.3734: real time      1.3735
    --------------------------------------------
      LOOP:  cpu time      1.5676: real time      1.5681

  free energy    TOTEN  =       -49.27096048 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0388: real time      0.0391
    LRDIIS:  cpu time      1.3956: real time      1.3957
    --------------------------------------------
      LOOP:  cpu time      1.4344: real time      1.4348

  free energy    TOTEN  =       -49.27690748 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0385: real time      0.0388
    LRDIIS:  cpu time      1.4359: real time      1.4359
    --------------------------------------------
      LOOP:  cpu time      1.4744: real time      1.4747

  free energy    TOTEN  =       -49.27732457 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0394: real time      0.0398
    LRDIIS:  cpu time      1.4263: real time      1.4263
    --------------------------------------------
      LOOP:  cpu time      1.4657: real time      1.4661

  free energy    TOTEN  =       -49.27740705 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0389: real time      0.0392
    LRDIIS:  cpu time      1.4602: real time      1.4602
    --------------------------------------------
      LOOP:  cpu time      1.4991: real time      1.4994

  free energy    TOTEN  =       -49.27738781 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0388: real time      0.0393
    LRDIIS:  cpu time      1.3237: real time      1.3237
    --------------------------------------------
      LOOP:  cpu time      1.3624: real time      1.3630

  free energy    TOTEN  =       -49.27739241 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0393: real time      0.0399
    LRDIIS:  cpu time      1.1810: real time      1.1810
    --------------------------------------------
      LOOP:  cpu time      1.2203: real time      1.2209

  free energy    TOTEN  =       -49.27738980 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0382: real time      0.0388
    LRDIIS:  cpu time      1.0949: real time      1.0949
    --------------------------------------------
      LOOP:  cpu time      1.1330: real time      1.1337

  free energy    TOTEN  =       -49.27739017 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0393: real time      0.0400
    LRDIIS:  cpu time      0.9900: real time      0.9900
    --------------------------------------------
      LOOP:  cpu time      1.0293: real time      1.0301

  free energy    TOTEN  =       -49.27738973 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.1538: real time      0.1539
    LRDIAG:  cpu time      0.0383: real time      0.0383
    LRDIIS:  cpu time      1.2028: real time      1.2029
    --------------------------------------------
      LOOP:  cpu time      1.3950: real time      1.3953

  free energy    TOTEN  =       -46.71283683 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1533: real time      0.1541
    LRDIAG:  cpu time      0.0381: real time      0.0381
    LRDIIS:  cpu time      1.3154: real time      1.3155
    --------------------------------------------
      LOOP:  cpu time      1.5069: real time      1.5078

  free energy    TOTEN  =       -47.39644506 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1632: real time      0.1639
    LRDIAG:  cpu time      0.0482: real time      0.0482
    LRDIIS:  cpu time      1.3503: real time      1.3503
    --------------------------------------------
      LOOP:  cpu time      1.5617: real time      1.5625

  free energy    TOTEN  =       -47.59729808 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0385: real time      0.0392
    LRDIIS:  cpu time      1.3444: real time      1.3445
    --------------------------------------------
      LOOP:  cpu time      1.3830: real time      1.3837

  free energy    TOTEN  =       -47.60276594 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0379: real time      0.0399
    LRDIIS:  cpu time      1.4393: real time      1.4393
    --------------------------------------------
      LOOP:  cpu time      1.4772: real time      1.4792

  free energy    TOTEN  =       -47.60364557 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0474: real time      0.0481
    LRDIIS:  cpu time      1.4223: real time      1.4223
    --------------------------------------------
      LOOP:  cpu time      1.4697: real time      1.4704

  free energy    TOTEN  =       -47.60370359 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0393: real time      0.0399
    LRDIIS:  cpu time      1.4572: real time      1.4573
    --------------------------------------------
      LOOP:  cpu time      1.4965: real time      1.4972

  free energy    TOTEN  =       -47.60369859 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0393: real time      0.0400
    LRDIIS:  cpu time      1.3164: real time      1.3165
    --------------------------------------------
      LOOP:  cpu time      1.3557: real time      1.3564

  free energy    TOTEN  =       -47.60370175 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0386: real time      0.0394
    LRDIIS:  cpu time      1.1920: real time      1.1920
    --------------------------------------------
      LOOP:  cpu time      1.2306: real time      1.2314

  free energy    TOTEN  =       -47.60370036 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0389: real time      0.0397
    LRDIIS:  cpu time      1.1198: real time      1.1198
    --------------------------------------------
      LOOP:  cpu time      1.1587: real time      1.1595

  free energy    TOTEN  =       -47.60370064 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      0.3312: real time      0.3312
    HAMIL1:  cpu time      0.3071: real time      0.3071
    LRDIAG:  cpu time      0.0419: real time      0.0419
    LRDIIS:  cpu time      1.0513: real time      1.0514
    LRDIAG:  cpu time      0.0384: real time      0.0384
    --------------------------------------------
      LOOP:  cpu time      1.7701: real time      1.7703

 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 =        -0.58255177
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58255177 eV

  energy without entropy =       -0.58255177


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


   POT+DIJ:  cpu time      0.3251: real time      0.3251
    HAMIL1:  cpu time      0.3092: real time      0.3092
    LRDIAG:  cpu time      0.0424: real time      0.0424
    LRDIIS:  cpu time      1.3385: real time      1.3385
    LRDIAG:  cpu time      0.0505: real time      0.0505
    --------------------------------------------
      LOOP:  cpu time      2.0659: real time      2.0661

 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 =        -0.61610590
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61610590 eV

  energy without entropy =       -0.61610590


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


   POT+DIJ:  cpu time      0.3324: real time      0.3324
    HAMIL1:  cpu time      0.3186: real time      0.3186
    LRDIAG:  cpu time      0.0428: real time      0.0428
    LRDIIS:  cpu time      1.3299: real time      1.3299
    LRDIAG:  cpu time      0.0384: real time      0.0384
    --------------------------------------------
      LOOP:  cpu time      2.0623: real time      2.0625

 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 =        -0.61643904
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61643904 eV

  energy without entropy =       -0.61643904


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


   POT+DIJ:  cpu time      0.3256: real time      0.3256
    HAMIL1:  cpu time      0.3125: real time      0.3125
    LRDIAG:  cpu time      0.0425: real time      0.0426
    LRDIIS:  cpu time      1.3496: real time      1.3496
    LRDIAG:  cpu time      0.0460: real time      0.0460
    --------------------------------------------
      LOOP:  cpu time      2.0764: real time      2.0766

 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 =        -0.61644853
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61644853 eV

  energy without entropy =       -0.61644853


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


   POT+DIJ:  cpu time      0.3326: real time      0.3326
    HAMIL1:  cpu time      0.3175: real time      0.3175
    LRDIAG:  cpu time      0.0425: real time      0.0425
    LRDIIS:  cpu time      1.3679: real time      1.3680
    LRDIAG:  cpu time      0.0391: real time      0.0391
    --------------------------------------------
      LOOP:  cpu time      2.0998: real time      2.1000

 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 =        -0.61644844
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61644844 eV

  energy without entropy =       -0.61644844


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


 change of polarisation eV/A/(eV/A) component  1 :     1.233     0.291     0.140
 dielectric tensor                  component  1 :     6.513     1.301     0.625


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


 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      0.3270: real time      0.3270
    HAMIL1:  cpu time      0.3127: real time      0.3127
    LRDIAG:  cpu time      0.0425: real time      0.0426
    LRDIIS:  cpu time      1.0679: real time      1.0679
    LRDIAG:  cpu time      0.0379: real time      0.0379
    --------------------------------------------
      LOOP:  cpu time      1.7881: real time      1.7884

 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 =        -0.60873470
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60873470 eV

  energy without entropy =       -0.60873470


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


   POT+DIJ:  cpu time      0.3256: real time      0.3256
    HAMIL1:  cpu time      0.3145: real time      0.3146
    LRDIAG:  cpu time      0.0431: real time      0.0431
    LRDIIS:  cpu time      1.3141: real time      1.3142
    LRDIAG:  cpu time      0.0382: real time      0.0382
    --------------------------------------------
      LOOP:  cpu time      2.0357: real time      2.0359

 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 =        -0.64786961
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64786961 eV

  energy without entropy =       -0.64786961


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


   POT+DIJ:  cpu time      0.3268: real time      0.3268
    HAMIL1:  cpu time      0.3148: real time      0.3148
    LRDIAG:  cpu time      0.0428: real time      0.0428
    LRDIIS:  cpu time      1.3402: real time      1.3402
    LRDIAG:  cpu time      0.0389: real time      0.0389
    --------------------------------------------
      LOOP:  cpu time      2.0637: real time      2.0639

 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 =        -0.64814927
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64814927 eV

  energy without entropy =       -0.64814927


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


   POT+DIJ:  cpu time      0.3272: real time      0.3272
    HAMIL1:  cpu time      0.3131: real time      0.3132
    LRDIAG:  cpu time      0.0423: real time      0.0423
    LRDIIS:  cpu time      1.3126: real time      1.3127
    LRDIAG:  cpu time      0.0382: real time      0.0382
    --------------------------------------------
      LOOP:  cpu time      2.0337: real time      2.0339

 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 =        -0.64815519
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64815519 eV

  energy without entropy =       -0.64815519


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


   POT+DIJ:  cpu time      0.3228: real time      0.3228
    HAMIL1:  cpu time      0.3024: real time      0.3025
    LRDIAG:  cpu time      0.0419: real time      0.0419
    LRDIIS:  cpu time      1.3481: real time      1.3482
    LRDIAG:  cpu time      0.0389: real time      0.0389
    --------------------------------------------
      LOOP:  cpu time      2.0544: real time      2.0546

 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 =        -0.64815520
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64815520 eV

  energy without entropy =       -0.64815520


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


 change of polarisation eV/A/(eV/A) component  2 :     0.291     1.296     0.003
 dielectric tensor                  component  2 :     1.302     6.796     0.015


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


 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      0.3258: real time      0.3259
    HAMIL1:  cpu time      0.3114: real time      0.3114
    LRDIAG:  cpu time      0.0427: real time      0.0427
    LRDIIS:  cpu time      1.0679: real time      1.0680
    LRDIAG:  cpu time      0.0387: real time      0.0387
    --------------------------------------------
      LOOP:  cpu time      1.7867: real time      1.7871

 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 =        -0.54715887
  ---------------------------------------------------
  free energy    TOTEN  =        -0.54715887 eV

  energy without entropy =       -0.54715887


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


   POT+DIJ:  cpu time      0.3257: real time      0.3257
    HAMIL1:  cpu time      0.3303: real time      0.3303
    LRDIAG:  cpu time      0.0524: real time      0.0524
    LRDIIS:  cpu time      1.3303: real time      1.3303
    LRDIAG:  cpu time      0.0383: real time      0.0383
    --------------------------------------------
      LOOP:  cpu time      2.0773: real time      2.0774

 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 =        -0.58352975
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58352975 eV

  energy without entropy =       -0.58352975


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


   POT+DIJ:  cpu time      0.3308: real time      0.3308
    HAMIL1:  cpu time      0.3148: real time      0.3148
    LRDIAG:  cpu time      0.0427: real time      0.0427
    LRDIIS:  cpu time      1.3343: real time      1.3343
    LRDIAG:  cpu time      0.0380: real time      0.0380
    --------------------------------------------
      LOOP:  cpu time      2.0607: real time      2.0609

 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 =        -0.58379966
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58379966 eV

  energy without entropy =       -0.58379966


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


   POT+DIJ:  cpu time      0.3239: real time      0.3239
    HAMIL1:  cpu time      0.3152: real time      0.3152
    LRDIAG:  cpu time      0.0431: real time      0.0431
    LRDIIS:  cpu time      1.3435: real time      1.3436
    LRDIAG:  cpu time      0.0385: real time      0.0385
    --------------------------------------------
      LOOP:  cpu time      2.0644: 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 =        -0.58380546
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58380546 eV

  energy without entropy =       -0.58380546


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


   POT+DIJ:  cpu time      0.3253: real time      0.3253
    HAMIL1:  cpu time      0.3168: real time      0.3168
    LRDIAG:  cpu time      0.0432: real time      0.0432
    LRDIIS:  cpu time      1.3757: real time      1.3758
    LRDIAG:  cpu time      0.0380: real time      0.0380
    --------------------------------------------
      LOOP:  cpu time      2.0992: real time      2.0994

 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 =        -0.58380547
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58380547 eV

  energy without entropy =       -0.58380547


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


 change of polarisation eV/A/(eV/A) component  3 :     0.140     0.004     1.168
 dielectric tensor                  component  3 :     0.624     0.016     6.221


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


  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)
 ------------------------------------------------------
           6.512682     0.000000     0.000000
           0.000000     6.508496     0.015420
           0.000000     0.015420     6.508496
 ------------------------------------------------------



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


 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      0.3351: real time      0.3351
    HAMIL1:  cpu time      0.3145: real time      0.3145
    LRDIAG:  cpu time      0.0435: real time      0.0435
    LRDIIS:  cpu time      1.0446: real time      1.0447
    LRDIAG:  cpu time      0.0384: real time      0.0384
    --------------------------------------------
      LOOP:  cpu time      1.7763: real time      1.7766

 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 =        -0.58255177
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58255177 eV

  energy without entropy =       -0.58255177


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


   POT+DIJ:  cpu time      0.3258: real time      0.3258
    HAMIL1:  cpu time      0.3054: real time      0.3054
    LRDIAG:  cpu time      0.0431: real time      0.0431
    LRDIIS:  cpu time      1.3485: real time      1.3486
    LRDIAG:  cpu time      0.0382: real time      0.0382
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2632: real time      2.2634

 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 =        -0.61610577
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61610577 eV

  energy without entropy =       -0.61610577


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


   POT+DIJ:  cpu time      0.3247: real time      0.3247
    HAMIL1:  cpu time      0.3065: real time      0.3065
    LRDIAG:  cpu time      0.0425: real time      0.0425
    LRDIIS:  cpu time      1.3295: real time      1.3296
    LRDIAG:  cpu time      0.0380: real time      0.0380
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2433: real time      2.2434

 Broyden mixing:
  rms(total) = 0.81307E-01    rms(broyden)= 0.81307E-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   =        -0.01552253
  -V(xc)+E(xc)   XCENC  =         0.00008754
  PAW double counting   =         0.10835453       -0.10866446
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57111744
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58686236 eV

  energy without entropy =       -0.58686236


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


   POT+DIJ:  cpu time      0.3239: real time      0.3239
    HAMIL1:  cpu time      0.3072: real time      0.3072
    LRDIAG:  cpu time      0.0425: real time      0.0425
    LRDIIS:  cpu time      1.3275: real time      1.3276
    LRDIAG:  cpu time      0.0381: real time      0.0381
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2418: real time      2.2420

 Broyden mixing:
  rms(total) = 0.22587E-01    rms(broyden)= 0.22587E-01
  rms(prec ) = 0.52156E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9973
  1.9973  1.9973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05406928
  -V(xc)+E(xc)   XCENC  =         0.00035577
  PAW double counting   =         0.42505464       -0.42601186
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.54900038
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60367111 eV

  energy without entropy =       -0.60367111


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


   POT+DIJ:  cpu time      0.3236: real time      0.3236
    HAMIL1:  cpu time      0.3068: real time      0.3068
    LRDIAG:  cpu time      0.0428: real time      0.0428
    LRDIIS:  cpu time      1.3047: real time      1.3047
    LRDIAG:  cpu time      0.0376: real time      0.0376
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2173: real time      2.2175

 Broyden mixing:
  rms(total) = 0.56435E-02    rms(broyden)= 0.56435E-02
  rms(prec ) = 0.92312E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9751
  2.3552  1.7851  1.7851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06689416
  -V(xc)+E(xc)   XCENC  =         0.00052403
  PAW double counting   =         0.52265820       -0.52386463
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55223617
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61981273 eV

  energy without entropy =       -0.61981273


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


   POT+DIJ:  cpu time      0.3233: real time      0.3233
    HAMIL1:  cpu time      0.3102: real time      0.3102
    LRDIAG:  cpu time      0.0423: real time      0.0423
    LRDIIS:  cpu time      1.3333: real time      1.3333
    LRDIAG:  cpu time      0.0379: real time      0.0379
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2489: real time      2.2492

 Broyden mixing:
  rms(total) = 0.23227E-02    rms(broyden)= 0.23227E-02
  rms(prec ) = 0.53920E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9204
  1.0575  2.8609  1.4975  2.2658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06852459
  -V(xc)+E(xc)   XCENC  =         0.00053226
  PAW double counting   =         0.48781819       -0.48900503
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55140090
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62058007 eV

  energy without entropy =       -0.62058007


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


   POT+DIJ:  cpu time      0.3238: real time      0.3238
    HAMIL1:  cpu time      0.3123: real time      0.3123
    LRDIAG:  cpu time      0.0433: real time      0.0433
    LRDIIS:  cpu time      1.2940: real time      1.2941
    LRDIAG:  cpu time      0.0489: real time      0.0489
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2261: real time      2.2263

 Broyden mixing:
  rms(total) = 0.28603E-03    rms(broyden)= 0.28603E-03
  rms(prec ) = 0.55889E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8360
  2.9888  2.4551  1.4019  1.4019  0.9323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06881146
  -V(xc)+E(xc)   XCENC  =         0.00054431
  PAW double counting   =         0.47096269       -0.47213846
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55240347
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62184639 eV

  energy without entropy =       -0.62184639


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


   POT+DIJ:  cpu time      0.3266: real time      0.3266
    HAMIL1:  cpu time      0.3094: real time      0.3094
    LRDIAG:  cpu time      0.0416: real time      0.0416
    LRDIIS:  cpu time      1.3290: real time      1.3290
    LRDIAG:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.2561: real time      2.2563

 Broyden mixing:
  rms(total) = 0.16001E-03    rms(broyden)= 0.16001E-03
  rms(prec ) = 0.33780E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8230
  3.0733  2.4774  1.8951  1.5831  0.9546  0.9546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06878665
  -V(xc)+E(xc)   XCENC  =         0.00054458
  PAW double counting   =         0.46813173       -0.46930687
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55247480
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62189200 eV

  energy without entropy =       -0.62189200


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


   POT+DIJ:  cpu time      0.3260: real time      0.3260
    HAMIL1:  cpu time      0.3128: real time      0.3128
    LRDIAG:  cpu time      0.0421: real time      0.0421
    LRDIIS:  cpu time      1.3321: real time      1.3321
    LRDIAG:  cpu time      0.0384: real time      0.0384
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2545: real time      2.2546

 Broyden mixing:
  rms(total) = 0.53672E-04    rms(broyden)= 0.53672E-04
  rms(prec ) = 0.72553E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7900
  3.0740  2.4257  2.2136  1.5921  0.9483  1.1382  1.1382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06879663
  -V(xc)+E(xc)   XCENC  =         0.00054449
  PAW double counting   =         0.46885197       -0.47002915
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55245575
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62188508 eV

  energy without entropy =       -0.62188508


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


   POT+DIJ:  cpu time      0.3267: real time      0.3268
    HAMIL1:  cpu time      0.3101: real time      0.3101
    LRDIAG:  cpu time      0.0420: real time      0.0420
    LRDIIS:  cpu time      1.0970: real time      1.0970
    LRDIAG:  cpu time      0.0382: real time      0.0382
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0162: real time      2.0165

 Broyden mixing:
  rms(total) = 0.18134E-04    rms(broyden)= 0.18134E-04
  rms(prec ) = 0.36672E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8245
  3.0875  2.6789  2.3992  1.8602  1.5229  0.9508  1.0485  1.0485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06880113
  -V(xc)+E(xc)   XCENC  =         0.00054453
  PAW double counting   =         0.46921915       -0.47039647
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55245592
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62188983 eV

  energy without entropy =       -0.62188983


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


   POT+DIJ:  cpu time      0.3241: real time      0.3241
    HAMIL1:  cpu time      0.3059: real time      0.3059
    LRDIAG:  cpu time      0.0423: real time      0.0423
    LRDIIS:  cpu time      1.0042: real time      1.0043
    LRDIAG:  cpu time      0.0384: real time      0.0384
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9184: real time      1.9186

 Broyden mixing:
  rms(total) = 0.31647E-05    rms(broyden)= 0.31647E-05
  rms(prec ) = 0.56959E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7878
  3.1420  2.5982  2.3203  2.1181  1.4786  1.4786  1.0067  1.0067  0.9412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06879954
  -V(xc)+E(xc)   XCENC  =         0.00054449
  PAW double counting   =         0.46932653       -0.47050377
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55245413
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62188642 eV

  energy without entropy =       -0.62188642


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


   POT+DIJ:  cpu time      0.3249: real time      0.3249
    HAMIL1:  cpu time      0.3100: real time      0.3100
    LRDIAG:  cpu time      0.0425: real time      0.0425
    LRDIIS:  cpu time      0.7566: real time      0.7567
    LRDIAG:  cpu time      0.0511: real time      0.0511
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6907: real time      1.6908

 Broyden mixing:
  rms(total) = 0.86475E-06    rms(broyden)= 0.86475E-06
  rms(prec ) = 0.19287E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7974
  3.0972  2.8175  2.5173  2.1231  1.6608  1.4665  1.3287  1.0051  1.0051  0.9527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06879978
  -V(xc)+E(xc)   XCENC  =         0.00054449
  PAW double counting   =         0.46935231       -0.47052951
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55245404
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62188652 eV

  energy without entropy =       -0.62188652


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


 change of polarisation eV/A/(eV/A) component  1 :     1.149     0.288     0.137
 dielectric tensor                  component  1 :     6.136     1.289     0.610


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


    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0396: real time      0.0396
    STRESS:  cpu time      0.5007: real time      0.5007
    FORCOR:  cpu time      0.0337: real time      0.0337
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0328: real time      0.0328
    STRESS:  cpu time      0.4996: real time      0.4996
    FORCOR:  cpu time      0.0331: real time      0.0331
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORNLD:  cpu time      0.3546: real time      0.3546

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (e Angst)
 -----------------------------------------------------------------------------
     0.12587  0.00000  0.00000           (  0.00189  0.00000  0.00000)
     0.00000  0.02029 -1.76823           (  0.00000  0.00129 -0.00343)
     0.00000 -1.76823  0.02029           (  0.00000 -0.00343  0.00129)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (C/m^2)
 -----------------------------------------------------------------------------
     0.04983  0.00000  0.00000
     0.00000  0.00803 -0.70004
     0.00000 -0.70004  0.00803


      POSITION         DIRECTION 1           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.32250      1.36250      1.36250    -2.08299 -0.00000  0.00000 (  0.81531  6.00000)
      0.00000      0.00000      0.00000     2.04619  0.00000 -0.00000 ( -8.04528 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.03680  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      0.3357: real time      0.3358
    HAMIL1:  cpu time      0.8406: real time      0.8407
    LRDIAG:  cpu time      0.1072: real time      0.1072
    LRDIIS:  cpu time      2.8444: real time      2.8445
    LRDIAG:  cpu time      0.1030: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time      4.2311: real time      4.2315

 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 =        -0.57794704
  ---------------------------------------------------
  free energy    TOTEN  =        -0.57794704 eV

  energy without entropy =       -0.57794704


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


   POT+DIJ:  cpu time      0.3250: real time      0.3250
    HAMIL1:  cpu time      0.8178: real time      0.8179
    LRDIAG:  cpu time      0.1058: real time      0.1058
    LRDIIS:  cpu time      3.5944: real time      3.5945
    LRDIAG:  cpu time      0.1031: real time      0.1031
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.4740: real time      5.4742

 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 =        -0.61570062
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61570062 eV

  energy without entropy =       -0.61570062


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


   POT+DIJ:  cpu time      0.3226: real time      0.3226
    HAMIL1:  cpu time      0.8082: real time      0.8083
    LRDIAG:  cpu time      0.1050: real time      0.1050
    LRDIIS:  cpu time      3.5388: real time      3.5389
    LRDIAG:  cpu time      0.1022: real time      0.1023
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.4054: real time      5.4057

 Broyden mixing:
  rms(total) = 0.81125E-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=   2.0119
  2.0119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01551640
  -V(xc)+E(xc)   XCENC  =         0.00008746
  PAW double counting   =         0.10818857       -0.10850054
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57063826
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58637917 eV

  energy without entropy =       -0.58637917


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


   POT+DIJ:  cpu time      0.3293: real time      0.3294
    HAMIL1:  cpu time      0.8184: real time      0.8185
    LRDIAG:  cpu time      0.1051: real time      0.1051
    LRDIIS:  cpu time      3.6086: real time      3.6087
    LRDIAG:  cpu time      0.1352: real time      0.1352
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      5.5271: real time      5.5275

 Broyden mixing:
  rms(total) = 0.22504E-01    rms(broyden)= 0.22504E-01
  rms(prec ) = 0.52104E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0010
  2.0010  2.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05402395
  -V(xc)+E(xc)   XCENC  =         0.00035526
  PAW double counting   =         0.42282728       -0.42379095
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.54849021
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60312256 eV

  energy without entropy =       -0.60312256


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


   POT+DIJ:  cpu time      0.3300: real time      0.3300
    HAMIL1:  cpu time      0.8498: real time      0.8498
    LRDIAG:  cpu time      0.1133: real time      0.1133
    LRDIIS:  cpu time      3.5170: real time      3.5171
    LRDIAG:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.4428: real time      5.4431

 Broyden mixing:
  rms(total) = 0.56725E-02    rms(broyden)= 0.56725E-02
  rms(prec ) = 0.92261E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9936
  2.3468  1.8170  1.8170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06689092
  -V(xc)+E(xc)   XCENC  =         0.00052387
  PAW double counting   =         0.51869581       -0.51991264
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55171586
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61929974 eV

  energy without entropy =       -0.61929974


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


   POT+DIJ:  cpu time      0.3284: real time      0.3284
    HAMIL1:  cpu time      0.8200: real time      0.8200
    LRDIAG:  cpu time      0.1061: real time      0.1061
    LRDIIS:  cpu time      3.6272: real time      3.6272
    LRDIAG:  cpu time      0.1145: real time      0.1145
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.5289: real time      5.5291

 Broyden mixing:
  rms(total) = 0.23069E-02    rms(broyden)= 0.23069E-02
  rms(prec ) = 0.54682E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9433
  2.9278  1.1218  1.4518  2.2716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06845810
  -V(xc)+E(xc)   XCENC  =         0.00053131
  PAW double counting   =         0.48343311       -0.48462839
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55087538
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61999745 eV

  energy without entropy =       -0.61999745


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


   POT+DIJ:  cpu time      0.3258: real time      0.3259
    HAMIL1:  cpu time      0.8000: real time      0.8000
    LRDIAG:  cpu time      0.1053: real time      0.1053
    LRDIIS:  cpu time      3.3897: real time      3.3898
    LRDIAG:  cpu time      0.1001: real time      0.1001
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.2473: real time      5.2476

 Broyden mixing:
  rms(total) = 0.28178E-03    rms(broyden)= 0.28178E-03
  rms(prec ) = 0.56006E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8343
  3.0355  2.4324  1.4100  1.4100  0.8838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876333
  -V(xc)+E(xc)   XCENC  =         0.00054368
  PAW double counting   =         0.46707430       -0.46825920
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55188976
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62129430 eV

  energy without entropy =       -0.62129430


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


   POT+DIJ:  cpu time      0.3231: real time      0.3231
    HAMIL1:  cpu time      0.7785: real time      0.7785
    LRDIAG:  cpu time      0.1044: real time      0.1044
    LRDIIS:  cpu time      3.5507: real time      3.5508
    LRDIAG:  cpu time      0.1002: real time      0.1002
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      5.3855: real time      5.3857

 Broyden mixing:
  rms(total) = 0.16522E-03    rms(broyden)= 0.16522E-03
  rms(prec ) = 0.35366E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8676
  3.1139  2.5095  2.0988  1.5525  0.9656  0.9656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06873565
  -V(xc)+E(xc)   XCENC  =         0.00054390
  PAW double counting   =         0.46435123       -0.46553550
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55195871
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62133473 eV

  energy without entropy =       -0.62133473


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


   POT+DIJ:  cpu time      0.3197: real time      0.3197
    HAMIL1:  cpu time      0.7807: real time      0.7807
    LRDIAG:  cpu time      0.1038: real time      0.1039
    LRDIIS:  cpu time      3.4665: real time      3.4666
    LRDIAG:  cpu time      0.0998: real time      0.0998
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      5.2975: real time      5.2977

 Broyden mixing:
  rms(total) = 0.53692E-04    rms(broyden)= 0.53692E-04
  rms(prec ) = 0.66674E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7677
  3.0817  2.4572  2.2024  1.5696  0.9372  1.0630  1.0630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06874418
  -V(xc)+E(xc)   XCENC  =         0.00054377
  PAW double counting   =         0.46507212       -0.46625847
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55193839
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62132515 eV

  energy without entropy =       -0.62132515


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


   POT+DIJ:  cpu time      0.3192: real time      0.3192
    HAMIL1:  cpu time      0.7927: real time      0.7927
    LRDIAG:  cpu time      0.1039: real time      0.1039
    LRDIIS:  cpu time      2.8558: real time      2.8558
    LRDIAG:  cpu time      0.0997: real time      0.0997
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.6989: real time      4.6992

 Broyden mixing:
  rms(total) = 0.15926E-04    rms(broyden)= 0.15926E-04
  rms(prec ) = 0.36727E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8650
  3.1061  2.7448  2.4774  2.0893  1.5194  1.0116  1.0116  0.9598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06874996
  -V(xc)+E(xc)   XCENC  =         0.00054383
  PAW double counting   =         0.46551138       -0.46669776
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55193738
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62132990 eV

  energy without entropy =       -0.62132990


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


   POT+DIJ:  cpu time      0.3196: real time      0.3196
    HAMIL1:  cpu time      0.7995: real time      0.7995
    LRDIAG:  cpu time      0.1041: real time      0.1041
    LRDIIS:  cpu time      2.6033: real time      2.6033
    LRDIAG:  cpu time      0.1004: real time      0.1004
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.4535: real time      4.4537

 Broyden mixing:
  rms(total) = 0.21288E-05    rms(broyden)= 0.21288E-05
  rms(prec ) = 0.30720E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7581
  3.1099  2.7626  2.4692  2.0806  1.5259  0.9974  0.9974  0.9400  0.9400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06874781
  -V(xc)+E(xc)   XCENC  =         0.00054378
  PAW double counting   =         0.46562044       -0.46680672
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55193571
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62132601 eV

  energy without entropy =       -0.62132601


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


   POT+DIJ:  cpu time      0.3229: real time      0.3229
    HAMIL1:  cpu time      0.7804: real time      0.7804
    LRDIAG:  cpu time      0.1040: real time      0.1040
    LRDIIS:  cpu time      1.8882: real time      1.8883
    LRDIAG:  cpu time      0.1017: real time      0.1017
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.7225: real time      3.7227

 Broyden mixing:
  rms(total) = 0.75297E-06    rms(broyden)= 0.75297E-06
  rms(prec ) = 0.18807E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8678
  3.1541  2.8647  2.5931  2.4095  2.1150  1.5196  1.0229  1.0229  0.9882  0.9882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06874793
  -V(xc)+E(xc)   XCENC  =         0.00054378
  PAW double counting   =         0.46560423       -0.46679050
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55193549
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62132592 eV

  energy without entropy =       -0.62132592


------------------------ 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     0.010


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


    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0746: real time      0.0746
    STRESS:  cpu time      1.3187: real time      1.3188
    FORCOR:  cpu time      0.0364: real time      0.0364
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0150: real time      0.0150
    FORNL :  cpu time      0.0751: real time      0.0751
    STRESS:  cpu time      1.2867: real time      1.2867
    FORCOR:  cpu time      0.0326: real time      0.0326
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.9444: real time      0.9444

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (e Angst)
 -----------------------------------------------------------------------------
     0.00056  0.05628 -1.74826           ( -0.00000  0.00033  0.00890)
     0.05628 -0.00087  0.00099           (  0.00033 -0.00000  0.00000)
    -1.74826  0.00099 -0.00031           (  0.00890  0.00000 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (C/m^2)
 -----------------------------------------------------------------------------
     0.00022  0.02228 -0.69213
     0.02228 -0.00034  0.00039
    -0.69213  0.00039 -0.00012


      POSITION         DIRECTION 2           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.32250      1.36250      1.36250    -0.00014 -2.08011  0.00055 (  0.81531  6.00000)
      0.00000      0.00000      0.00000     0.00009  2.04344 -0.00103 ( -8.04528 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.00005 -0.03668 -0.00048




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


 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      0.3300: real time      0.3300
    HAMIL1:  cpu time      0.8001: real time      0.8002
    LRDIAG:  cpu time      0.1039: real time      0.1039
    LRDIIS:  cpu time      2.7229: real time      2.7230
    LRDIAG:  cpu time      0.0999: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time      4.0570: real time      4.0573

 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 =        -0.57794687
  ---------------------------------------------------
  free energy    TOTEN  =        -0.57794687 eV

  energy without entropy =       -0.57794687


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


   POT+DIJ:  cpu time      0.3192: real time      0.3192
    HAMIL1:  cpu time      0.7783: real time      0.7784
    LRDIAG:  cpu time      0.1041: real time      0.1041
    LRDIIS:  cpu time      3.4262: real time      3.4263
    LRDIAG:  cpu time      0.1001: real time      0.1001
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.2546: real time      5.2549

 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 =        -0.61569990
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61569990 eV

  energy without entropy =       -0.61569990


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


   POT+DIJ:  cpu time      0.3205: real time      0.3206
    HAMIL1:  cpu time      0.7782: real time      0.7782
    LRDIAG:  cpu time      0.1045: real time      0.1045
    LRDIIS:  cpu time      3.4458: real time      3.4459
    LRDIAG:  cpu time      0.1004: real time      0.1004
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.2790: real time      5.2793

 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   =        -0.01551674
  -V(xc)+E(xc)   XCENC  =         0.00008746
  PAW double counting   =         0.10822176       -0.10853373
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57063345
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58637468 eV

  energy without entropy =       -0.58637468


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


   POT+DIJ:  cpu time      0.3205: real time      0.3205
    HAMIL1:  cpu time      0.7782: real time      0.7783
    LRDIAG:  cpu time      0.1040: real time      0.1040
    LRDIIS:  cpu time      3.4446: real time      3.4448
    LRDIAG:  cpu time      0.1001: real time      0.1001
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.2749: real time      5.2753

 Broyden mixing:
  rms(total) = 0.22502E-01    rms(broyden)= 0.22502E-01
  rms(prec ) = 0.52099E-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   =        -0.05403384
  -V(xc)+E(xc)   XCENC  =         0.00035531
  PAW double counting   =         0.42295378       -0.42391746
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.54848142
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60312363 eV

  energy without entropy =       -0.60312363


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


   POT+DIJ:  cpu time      0.3204: real time      0.3204
    HAMIL1:  cpu time      0.7781: real time      0.7781
    LRDIAG:  cpu time      0.1044: real time      0.1044
    LRDIIS:  cpu time      3.3642: real time      3.3643
    LRDIAG:  cpu time      0.0999: real time      0.0999
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.1935: real time      5.1937

 Broyden mixing:
  rms(total) = 0.56750E-02    rms(broyden)= 0.56750E-02
  rms(prec ) = 0.92252E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9940
  2.3459  1.8181  1.8181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06689293
  -V(xc)+E(xc)   XCENC  =         0.00052388
  PAW double counting   =         0.51877456       -0.51999123
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55171933
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61930505 eV

  energy without entropy =       -0.61930505


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


   POT+DIJ:  cpu time      0.3205: real time      0.3205
    HAMIL1:  cpu time      0.7780: real time      0.7781
    LRDIAG:  cpu time      0.1036: real time      0.1036
    LRDIIS:  cpu time      3.4911: real time      3.4912
    LRDIAG:  cpu time      0.1000: real time      0.1000
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.3204: real time      5.3206

 Broyden mixing:
  rms(total) = 0.23082E-02    rms(broyden)= 0.23082E-02
  rms(prec ) = 0.54719E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9429
  2.9266  1.1203  1.4531  2.2714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06845923
  -V(xc)+E(xc)   XCENC  =         0.00053131
  PAW double counting   =         0.48349909       -0.48469425
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55087459
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61999768 eV

  energy without entropy =       -0.61999768


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


   POT+DIJ:  cpu time      0.3204: real time      0.3204
    HAMIL1:  cpu time      0.7766: real time      0.7766
    LRDIAG:  cpu time      0.1041: real time      0.1041
    LRDIIS:  cpu time      3.3679: real time      3.3679
    LRDIAG:  cpu time      0.1050: real time      0.1050
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.2040: real time      5.2042

 Broyden mixing:
  rms(total) = 0.28192E-03    rms(broyden)= 0.28192E-03
  rms(prec ) = 0.56085E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8348
  3.0364  2.4323  1.4108  1.4108  0.8838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876399
  -V(xc)+E(xc)   XCENC  =         0.00054369
  PAW double counting   =         0.46713586       -0.46832068
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55188933
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62129445 eV

  energy without entropy =       -0.62129445


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


   POT+DIJ:  cpu time      0.3222: real time      0.3222
    HAMIL1:  cpu time      0.7783: real time      0.7783
    LRDIAG:  cpu time      0.1042: real time      0.1042
    LRDIIS:  cpu time      3.5894: real time      3.5895
    LRDIAG:  cpu time      0.1112: real time      0.1112
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      5.4364: real time      5.4367

 Broyden mixing:
  rms(total) = 0.16547E-03    rms(broyden)= 0.16547E-03
  rms(prec ) = 0.35351E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8674
  3.1143  2.5089  2.0973  1.5534  0.9651  0.9651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06873711
  -V(xc)+E(xc)   XCENC  =         0.00054391
  PAW double counting   =         0.46441093       -0.46559513
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55195741
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62133481 eV

  energy without entropy =       -0.62133481


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


   POT+DIJ:  cpu time      0.3216: real time      0.3216
    HAMIL1:  cpu time      0.7853: real time      0.7853
    LRDIAG:  cpu time      0.1042: real time      0.1042
    LRDIIS:  cpu time      3.4791: real time      3.4791
    LRDIAG:  cpu time      0.0999: real time      0.0999
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      5.3177: real time      5.3179

 Broyden mixing:
  rms(total) = 0.53787E-04    rms(broyden)= 0.53787E-04
  rms(prec ) = 0.66666E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7676
  3.0819  2.4574  2.2021  1.5701  0.9371  1.0625  1.0625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06874548
  -V(xc)+E(xc)   XCENC  =         0.00054378
  PAW double counting   =         0.46513515       -0.46632144
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55193689
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62132487 eV

  energy without entropy =       -0.62132487


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


   POT+DIJ:  cpu time      0.3188: real time      0.3189
    HAMIL1:  cpu time      0.7967: real time      0.7967
    LRDIAG:  cpu time      0.1042: real time      0.1042
    LRDIIS:  cpu time      2.8434: real time      2.8435
    LRDIAG:  cpu time      0.1003: real time      0.1003
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.6922: real time      4.6925

 Broyden mixing:
  rms(total) = 0.15985E-04    rms(broyden)= 0.15985E-04
  rms(prec ) = 0.36709E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8648
  3.1059  2.7434  2.4786  2.0886  1.5199  1.0111  1.0111  0.9598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06875123
  -V(xc)+E(xc)   XCENC  =         0.00054383
  PAW double counting   =         0.46557359       -0.46675990
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55193588
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62132959 eV

  energy without entropy =       -0.62132959


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


   POT+DIJ:  cpu time      0.3193: real time      0.3193
    HAMIL1:  cpu time      0.8185: real time      0.8186
    LRDIAG:  cpu time      0.1045: real time      0.1045
    LRDIIS:  cpu time      2.6202: real time      2.6202
    LRDIAG:  cpu time      0.1002: real time      0.1002
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.4900: real time      4.4902

 Broyden mixing:
  rms(total) = 0.21148E-05    rms(broyden)= 0.21148E-05
  rms(prec ) = 0.30839E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7582
  3.1101  2.7611  2.4693  2.0795  1.5265  0.9963  0.9963  0.9425  0.9425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06874908
  -V(xc)+E(xc)   XCENC  =         0.00054378
  PAW double counting   =         0.46568395       -0.46687015
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55193422
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62132572 eV

  energy without entropy =       -0.62132572


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


   POT+DIJ:  cpu time      0.3200: real time      0.3200
    HAMIL1:  cpu time      0.7912: real time      0.7912
    LRDIAG:  cpu time      0.1042: real time      0.1042
    LRDIIS:  cpu time      1.8845: real time      1.8846
    LRDIAG:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.7309: real time      3.7311

 Broyden mixing:
  rms(total) = 0.75045E-06    rms(broyden)= 0.75045E-06
  rms(prec ) = 0.18699E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8653
  3.1488  2.8574  2.5889  2.3968  2.1147  1.5201  1.0225  1.0225  0.9908  0.9908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06874920
  -V(xc)+E(xc)   XCENC  =         0.00054378
  PAW double counting   =         0.46566782       -0.46685402
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55193401
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62132562 eV

  energy without entropy =       -0.62132562


------------------------ 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     0.011     6.131


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


    FORLOC:  cpu time      0.0031: real time      0.0031
    FORNL :  cpu time      0.0744: real time      0.0744
    STRESS:  cpu time      1.2869: real time      1.2870
    FORCOR:  cpu time      0.0327: real time      0.0327
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0031: real time      0.0031
    FORNL :  cpu time      0.0745: real time      0.0745
    STRESS:  cpu time      1.2870: real time      1.2871
    FORCOR:  cpu time      0.0323: real time      0.0323
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.9432: real time      0.9433

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (e Angst)
 -----------------------------------------------------------------------------
    -0.00038 -1.74809  0.05693           ( -0.00000  0.00890  0.00033)
    -1.74809 -0.00066  0.00133           (  0.00890  0.00000 -0.00000)
     0.05693  0.00133 -0.00029           (  0.00033 -0.00000 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00015 -0.69206  0.02254
    -0.69206 -0.00026  0.00053
     0.02254  0.00053 -0.00012


      POSITION         DIRECTION 3           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.32250      1.36250      1.36250    -0.00016  0.00005 -2.08004 (  0.81531  6.00000)
      0.00000      0.00000      0.00000     0.00009 -0.00083  2.04339 ( -8.04528 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.00007 -0.00078 -0.03665




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


  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)
 ------------------------------------------------------
           6.135688     0.000000     0.000000
           0.000000     6.131249     0.010470
           0.000000     0.010470     6.131249
 ------------------------------------------------------



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


 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      0.6637: real time      0.6637
    HAMIL1:  cpu time      0.2937: real time      0.2937
    LRDIAG:  cpu time      0.0375: real time      0.0375
    LRDIIS:  cpu time      1.6341: real time      1.6343
    LRDIAG:  cpu time      0.0375: real time      0.0375
    --------------------------------------------
      LOOP:  cpu time      2.6673: real time      2.6677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04983380
  -V(xc)+E(xc)   XCENC  =         0.00016883
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05702886
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10669382 eV

  energy without entropy =       -0.10669382


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


   POT+DIJ:  cpu time      0.6611: real time      0.6612
    HAMIL1:  cpu time      0.2933: real time      0.2934
    LRDIAG:  cpu time      0.0374: real time      0.0374
    LRDIIS:  cpu time      1.1309: real time      1.1309
    LRDIAG:  cpu time      0.0374: real time      0.0375
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3669: real time      2.3672

 Broyden mixing:
  rms(total) = 0.78871E+00    rms(broyden)= 0.78866E+00
  rms(prec ) = 0.13591E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04983380
  -V(xc)+E(xc)   XCENC  =         0.00016883
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05521945
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10488442 eV

  energy without entropy =       -0.10488442


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


   POT+DIJ:  cpu time      0.6621: real time      0.6622
    HAMIL1:  cpu time      0.2933: real time      0.2933
    LRDIAG:  cpu time      0.0373: real time      0.0373
    LRDIIS:  cpu time      1.2279: real time      1.2280
    LRDIAG:  cpu time      0.0374: real time      0.0374
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.4644: real time      2.4647

 Broyden mixing:
  rms(total) = 0.39837E+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   =        -0.05166757
  -V(xc)+E(xc)   XCENC  =         0.00017528
  PAW double counting   =         0.00100403       -0.00100440
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05384606
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10533871 eV

  energy without entropy =       -0.10533871


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


   POT+DIJ:  cpu time      0.6615: real time      0.6615
    HAMIL1:  cpu time      0.2939: real time      0.2940
    LRDIAG:  cpu time      0.0374: real time      0.0374
    LRDIIS:  cpu time      1.2588: real time      1.2588
    LRDIAG:  cpu time      0.0374: real time      0.0374
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.4951: real time      2.4953

 Broyden mixing:
  rms(total) = 0.79008E-01    rms(broyden)= 0.79007E-01
  rms(prec ) = 0.14713E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8483
  1.2922  2.4044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05341254
  -V(xc)+E(xc)   XCENC  =         0.00018231
  PAW double counting   =         0.00295974       -0.00296054
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05261027
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10584131 eV

  energy without entropy =       -0.10584131


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


   POT+DIJ:  cpu time      0.6621: real time      0.6621
    HAMIL1:  cpu time      0.2942: real time      0.2943
    LRDIAG:  cpu time      0.0374: real time      0.0374
    LRDIIS:  cpu time      1.2739: real time      1.2740
    LRDIAG:  cpu time      0.0374: real time      0.0374
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.5117: real time      2.5119

 Broyden mixing:
  rms(total) = 0.46341E-01    rms(broyden)= 0.46341E-01
  rms(prec ) = 0.51707E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7694
  0.8384  2.5143  1.9556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05338075
  -V(xc)+E(xc)   XCENC  =         0.00018267
  PAW double counting   =         0.00293564       -0.00293621
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05268703
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10588567 eV

  energy without entropy =       -0.10588567


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


   POT+DIJ:  cpu time      0.6620: real time      0.6621
    HAMIL1:  cpu time      0.2939: real time      0.2939
    LRDIAG:  cpu time      0.0374: real time      0.0374
    LRDIIS:  cpu time      1.2828: real time      1.2828
    LRDIAG:  cpu time      0.0375: real time      0.0375
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.5203: real time      2.5205

 Broyden mixing:
  rms(total) = 0.24919E-01    rms(broyden)= 0.24919E-01
  rms(prec ) = 0.27924E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8564
  0.9703  2.4918  2.4918  1.4717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05330090
  -V(xc)+E(xc)   XCENC  =         0.00018245
  PAW double counting   =         0.00261964       -0.00262009
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05275501
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10587392 eV

  energy without entropy =       -0.10587392


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


   POT+DIJ:  cpu time      0.6615: real time      0.6616
    HAMIL1:  cpu time      0.2933: real time      0.2933
    LRDIAG:  cpu time      0.0374: real time      0.0374
    LRDIIS:  cpu time      1.2314: real time      1.2315
    LRDIAG:  cpu time      0.0373: real time      0.0373
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.4666: real time      2.4669

 Broyden mixing:
  rms(total) = 0.14257E-02    rms(broyden)= 0.14257E-02
  rms(prec ) = 0.27850E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7107
  2.7166  2.4009  1.5227  0.8954  1.0179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05333806
  -V(xc)+E(xc)   XCENC  =         0.00018251
  PAW double counting   =         0.00231550       -0.00231588
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05272145
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10587738 eV

  energy without entropy =       -0.10587738


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


   POT+DIJ:  cpu time      0.6615: real time      0.6615
    HAMIL1:  cpu time      0.2938: real time      0.2938
    LRDIAG:  cpu time      0.0373: real time      0.0374
    LRDIIS:  cpu time      1.2622: real time      1.2623
    LRDIAG:  cpu time      0.0374: real time      0.0374
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.4990: real time      2.4992

 Broyden mixing:
  rms(total) = 0.42328E-03    rms(broyden)= 0.42327E-03
  rms(prec ) = 0.82521E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7720
  2.8639  0.9721  0.9361  2.1744  2.0424  1.6430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05333466
  -V(xc)+E(xc)   XCENC  =         0.00018251
  PAW double counting   =         0.00231367       -0.00231405
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05272507
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10587761 eV

  energy without entropy =       -0.10587761

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0754      0.00000
      2       0.8208      0.00000
      3       0.1384      0.00000
      4      -0.5394      0.00000
      5       0.1472      0.00000
      6       0.1272      0.00000
      7       1.0440     -0.00000
      8      -0.1074      0.00000
      9      -0.7371      0.00000
     10      -0.0483      0.00000
     11       0.2887      0.00000
     12       0.0525      0.00000
     13      -0.7371      0.00000
     14       0.3054      0.00000
     15       0.0085      0.00000
     16       0.0111      0.00000

 k-point   2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0466      0.00000
      2       0.8101      0.00000
      3       0.0846      0.00000
      4      -0.5277      0.00000
      5       0.1478      0.00000
      6       0.1542      0.00000
      7       0.7154      0.00000
      8       0.5344      0.00000
      9      -0.8017      0.00000
     10      -0.2316      0.00000
     11      -0.2693      0.00000
     12       0.5172      0.00000
     13      -1.1123      0.00000
     14       0.5323      0.00000
     15       0.3118      0.00000
     16       0.3020      0.00000

 k-point   3 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.1065      0.00000
      2       0.8177      0.00000
      3       0.1213      0.00000
      4      -0.4624      0.00000
      5       0.1412      0.00000
      6       0.1053      0.00000
      7      -0.6140      0.00000
      8       1.0494      0.00000
      9      -0.6106      0.00000
     10       0.1698      0.00000
     11       0.4033      0.00000
     12       0.7365      0.00000
     13      -0.8841      0.00000
     14      -0.2499      0.00000
     15      -0.3663      0.00000
     16      -0.0824      0.00000

 k-point   4 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0343      0.00000
      2       0.8736      0.00000
      3      -0.1409      0.00000
      4      -0.4742      0.00000
      5       0.2009      0.00000
      6       0.1454      0.00000
      7       0.8438      0.00000
      8       1.0928      0.00000
      9      -0.9425      0.00000
     10      -0.7017      0.00000
     11       1.1860      0.00000
     12      -1.8784      0.00000
     13      -0.9618      0.00000
     14       1.5863      0.00000
     15      -0.1288      0.00000
     16      -0.1567      0.00000

 k-point   5 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.1935      0.00000
      2       0.7896      0.00000
      3       0.3738      0.00000
      4      -0.5597      0.00000
      5       0.1479      0.00000
      6       0.0548      0.00000
      7      -0.8019      0.00000
      8       1.0807      0.00000
      9      -1.1655      0.00000
     10       0.6491      0.00000
     11       2.5262      0.00000
     12      -1.3626      0.00000
     13       0.1534      0.00000
     14       0.1234      0.00000
     15      -1.3987      0.00000
     16       0.2798      0.00000

 k-point   6 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.1240      0.00000
      2      -0.0038      0.00000
      3      -0.3972      0.00000
      4       0.5729      0.00000
      5       0.1950      0.00000
      6       0.1073      0.00000
      7       1.0175      0.00000
      8       1.4973      0.00000
      9      -1.0540      0.00000
     10      -0.8962      0.00000
     11       1.5892      0.00000
     12      -3.1457      0.00000
     13      -0.4507      0.00000
     14       0.3471      0.00000
     15       1.4827      0.00000
     16      -0.9048      0.00000

 k-point   7 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.2888      0.00000
      2       0.7380      0.00000
      3       0.4025      0.00000
      4      -0.2410      0.00000
      5       0.1813      0.00000
      6      -0.0351      0.00000
      7      -1.1014      0.00000
      8       1.1179      0.00000
      9      -1.5698      0.00000
     10       0.8652      0.00000
     11       3.0186      0.00000
     12      -1.6497      0.00000
     13       0.5640      0.00000
     14       0.0488      0.00000
     15       0.8793      0.00000
     16      -1.5962      0.00000

 k-point   8 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0744      0.00000
      2       0.5695      0.00000
      3       0.1222      0.00000
      4      -0.2662      0.00000
      5       0.1381      0.00000
      6       0.1343      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      -0.3169      0.00000
     14      -0.0134      0.00000
     15       0.0433      0.00000
     16       0.2017      0.00000

 k-point   9 :       0.0000    0.1429    0.1429
  band No.  band energies     occupation 
      1       0.0822      0.00000
      2       0.1293      0.00000
      3       0.8335      0.00000
      4      -0.5413      0.00000
      5       0.1263      0.00000
      6       0.1477      0.00000
      7      -0.0996      0.00000
      8       0.8777      0.00000
      9      -0.6530      0.00000
     10      -0.0358      0.00000
     11       0.0310      0.00000
     12       0.3289      0.00000
     13      -0.6820      0.00000
     14       0.1105      0.00000
     15       0.0099      0.00000
     16       0.1128      0.00000

 k-point  10 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0026      0.00000
      2       0.4712      0.00000
      3      -0.1064      0.00000
      4      -0.0986      0.00000
      5       0.1825      0.00000
      6       0.1709      0.00000
      7       1.0429      0.00000
      8       0.6029      0.00000
      9      -1.0919      0.00000
     10      -0.2455      0.00000
     11       0.0934      0.00000
     12      -0.3711      0.00000
     13      -1.4487      0.00000
     14       0.6174      0.00000
     15       0.9496      0.00000
     16       0.1220      0.00000

 k-point  11 :       0.0000    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.1239      0.00000
      2       0.1733      0.00000
      3       0.8299      0.00000
      4      -0.5418      0.00000
      5       0.1078      0.00000
      6       0.1522      0.00000
      7      -0.3047      0.00000
      8       0.8192      0.00000
      9      -0.8063      0.00000
     10       0.6922      0.00000
     11      -0.2118      0.00000
     12       0.7916      0.00000
     13      -0.9153      0.00000
     14      -0.3264      0.00000
     15       0.0859      0.00000
     16       0.8806      0.00000

 k-point  12 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
      1       0.1518      0.00000
      2       0.4415      0.00000
      3       0.2680      0.00000
      4      -0.0935      0.00000
      5       0.0794      0.00000
      6       0.0993      0.00000
      7      -0.8997      0.00000
      8       1.1671      0.00000
      9      -0.7194      0.00000
     10       0.2749      0.00000
     11      -0.0561      0.00000
     12       0.8630      0.00000
     13       0.6267      0.00000
     14      -0.7134      0.00000
     15      -0.9461      0.00000
     16       0.1652      0.00000

 k-point  13 :       0.1429   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.0544      0.00000
      2       0.1860      0.00000
      3       0.7236      0.00000
      4      -0.5183      0.00000
      5       0.1447      0.00000
      6       0.1431      0.00000
      7       0.2197      0.00000
      8       0.8519      0.00000
      9      -0.6743      0.00000
     10      -0.7215      0.00000
     11       0.3213      0.00000
     12      -1.0747      0.00000
     13       0.6909      0.00000
     14       0.4895      0.00000
     15      -0.0712      0.00000
     16      -0.7152      0.00000

 k-point  14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0858      0.00000
      2      -0.0380      0.00000
      3      -0.1364      0.00000
      4       0.1450      0.00000
      5       0.3839      0.00000
      6       0.1428      0.00000
      7       1.1667      0.00000
      8      -0.3477      0.00000
      9       0.1744      0.00000
     10      -0.5815      0.00000
     11       0.8222      0.00000
     12      -1.4383      0.00000
     13      -1.5584      0.00000
     14       0.9241      0.00000
     15       0.9644      0.00000
     16      -0.2536      0.00000

 k-point  15 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.2231      0.00000
      2       0.3981      0.00000
      3       0.7842      0.00000
      4      -0.5804      0.00000
      5       0.1741      0.00000
      6       0.0729      0.00000
      7      -0.6721      0.00000
      8      -1.1573      0.00000
      9       0.8907      0.00000
     10       0.9289      0.00000
     11       1.7237      0.00000
     12      -1.3797      0.00000
     13      -0.4256      0.00000
     14       0.0891      0.00000
     15       0.9403      0.00000
     16       0.0455      0.00000

 k-point  16 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
      1       0.2408      0.00000
      2       0.6613      0.00000
      3       0.3797      0.00000
      4      -0.0341      0.00000
      5       0.1338      0.00000
      6      -0.1550      0.00000
      7      -1.1810      0.00000
      8       1.0687      0.00000
      9      -0.9316      0.00000
     10       0.6172      0.00000
     11      -0.4584      0.00000
     12       1.7088      0.00000
     13       0.7861      0.00000
     14      -0.9368      0.00000
     15       0.3557      0.00000
     16      -0.9112      0.00000

 k-point  17 :       0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.0381      0.00000
      2      -0.0565      0.00000
      3      -0.4438      0.00000
      4       0.8409      0.00000
      5       0.1559      0.00000
      6       0.1160      0.00000
      7       0.5843      0.00000
      8       1.1309      0.00000
      9      -0.8195      0.00000
     10      -0.9375      0.00000
     11      -1.6715      0.00000
     12       1.2940      0.00000
     13       0.3895      0.00000
     14       0.0926      0.00000
     15       0.0063      0.00000
     16      -0.9579      0.00000

 k-point  18 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0919      0.00000
      2      -0.1074      0.00000
      3      -0.1491      0.00000
      4       0.0790      0.00000
      5       0.1975      0.00000
      6       0.3407      0.00000
      7       1.1646      0.00000
      8      -0.4497      0.00000
      9       0.4733      0.00000
     10      -0.6552      0.00000
     11       0.6562      0.00000
     12      -1.9516      0.00000
     13      -0.5748      0.00000
     14       1.2535      0.00000
     15       0.5845      0.00000
     16      -0.7143      0.00000

 k-point  19 :       0.0000   -0.4286    0.1429
  band No.  band energies     occupation 
      1       0.2989      0.00000
      2       0.4679      0.00000
      3       0.7583      0.00000
      4       0.0862      0.00000
      5       0.1693      0.00000
      6      -0.1099      0.00000
      7      -1.4552      0.00000
      8      -1.2510      0.00000
      9       1.0261      0.00000
     10       0.8348      0.00000
     11       2.2847      0.00000
     12      -1.7021      0.00000
     13       0.7237      0.00000
     14      -0.4294      0.00000
     15       0.8633      0.00000
     16      -1.4053      0.00000

 k-point  20 :       0.1429    0.0000   -0.4286
  band No.  band energies     occupation 
      1       0.2557      0.00000
      2       0.6472      0.00000
      3       0.3743      0.00000
      4       0.2490      0.00000
      5       0.0788      0.00000
      6      -0.0927      0.00000
      7      -1.3501      0.00000
      8       0.7903      0.00000
      9      -0.8355      0.00000
     10       0.6770      0.00000
     11      -0.1073      0.00000
     12       1.2941      0.00000
     13       0.7394      0.00000
     14      -0.8727      0.00000
     15      -1.1632      0.00000
     16       0.7692      0.00000

 k-point  21 :       0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.1250      0.00000
      2      -0.1328      0.00000
      3      -0.4070      0.00000
      4       0.2306      0.00000
      5       0.1165      0.00000
      6       0.4258      0.00000
      7       1.2733      0.00000
      8       1.1877      0.00000
      9      -0.9818      0.00000
     10      -0.8303      0.00000
     11      -2.2844      0.00000
     12       1.6673      0.00000
     13      -0.6558      0.00000
     14       0.5830      0.00000
     15      -0.9047      0.00000
     16       1.5145      0.00000

 k-point  22 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0040      0.00000
      2       0.4507      0.00000
      3      -0.3168      0.00000
      4       0.2080      0.00000
      5       0.1692      0.00000
      6       0.1342      0.00000
      7       0.6307      0.00000
      8      -0.3053      0.00000
      9       0.2928      0.00000
     10      -0.5365      0.00000
     11       0.6364      0.00000
     12      -0.2473      0.00000
     13      -1.4509      0.00000
     14       0.9200      0.00000
     15      -0.0755      0.00000
     16      -0.0936      0.00000

 k-point  23 :       0.0000   -0.2857    0.1429
  band No.  band energies     occupation 
      1       0.2688      0.00000
      2       0.7856      0.00000
      3       0.4933      0.00000
      4      -0.3202      0.00000
      5       0.1306      0.00000
      6      -0.0905      0.00000
      7      -1.3321      0.00000
      8      -0.9784      0.00000
      9       1.1440      0.00000
     10       0.6204      0.00000
     11       2.2078      0.00000
     12       1.1645      0.00000
     13      -1.8421      0.00000
     14       0.4707      0.00000
     15      -0.7911      0.00000
     16      -0.9721      0.00000

 k-point  24 :       0.1429    0.0000   -0.2857
  band No.  band energies     occupation 
      1       0.1703      0.00000
      2       0.8053      0.00000
      3       0.2084      0.00000
      4      -0.4280      0.00000
      5       0.0778      0.00000
      6       0.1324      0.00000
      7      -0.6579      0.00000
      8       0.5647      0.00000
      9      -0.5083      0.00000
     10       0.5163      0.00000
     11       0.1522      0.00000
     12       0.7603      0.00000
     13       0.0151      0.00000
     14      -0.8256      0.00000
     15       0.0220      0.00000
     16       0.1464      0.00000

 k-point  25 :      -0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.1122      0.00000
      2       0.0549      0.00000
      3      -0.4537      0.00000
      4       0.3318      0.00000
      5       0.1598      0.00000
      6       0.3497      0.00000
      7       1.3952      0.00000
      8       0.8478      0.00000
      9      -1.0610      0.00000
     10      -0.5998      0.00000
     11      -2.1761      0.00000
     12       1.7509      0.00000
     13      -1.2827      0.00000
     14      -0.5131      0.00000
     15       1.2126      0.00000
     16       0.7850      0.00000

 k-point  26 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0803      0.00000
      2       0.6496      0.00000
      3       0.1790      0.00000
      4      -0.4000      0.00000
      5       0.1278      0.00000
      6       0.1439      0.00000
      7       0.0104      0.00000
      8       0.1523      0.00000
      9      -0.0811      0.00000
     10      -0.0343      0.00000
     11       0.1065      0.00000
     12       0.2426      0.00000
     13      -0.5410      0.00000
     14       0.0583      0.00000
     15       0.0059      0.00000
     16       0.1254      0.00000

 k-point  27 :       0.0000   -0.1429    0.1429
  band No.  band energies     occupation 
      1       0.1802      0.00000
      2       0.8066      0.00000
      3      -0.0631      0.00000
      4      -0.0857      0.00000
      5       0.1243      0.00000
      6       0.0395      0.00000
      7      -1.2707      0.00000
      8      -0.5444      0.00000
      9       1.1702      0.00000
     10       0.2513      0.00000
     11       1.0811      0.00000
     12      -1.3663      0.00000
     13       1.8508      0.00000
     14      -0.0785      0.00000
     15      -1.5256      0.00000
     16      -0.8737      0.00000

 k-point  28 :      -0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.0308      0.00000
      2       0.7811      0.00000
      3      -0.0842      0.00000
      4      -0.5025      0.00000
      5       0.1715      0.00000
      6       0.2151      0.00000
      7       1.4639      0.00000
      8       0.3309      0.00000
      9      -0.9956      0.00000
     10      -0.2320      0.00000
     11      -1.2267      0.00000
     12       1.1204      0.00000
     13      -1.9140      0.00000
     14       0.1016      0.00000
     15       1.5713      0.00000
     16       1.1650      0.00000

 k-point  29 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0707      0.00000
      2       0.2853      0.00000
      3       0.1377      0.00000
      4       0.0612      0.00000
      5       0.0972      0.00000
      6       0.1397      0.00000
      7       0.1918      0.00000
      8      -0.0515      0.00000
      9      -0.1274      0.00000
     10       0.0233      0.00000
     11       0.0751      0.00000
     12       1.5608      0.00000
     13      -0.2710      0.00000
     14      -1.5525      0.00000
     15      -0.0201      0.00000
     16       0.4027      0.00000

 k-point  30 :       0.0000    0.2857    0.2857
  band No.  band energies     occupation 
      1       0.1024      0.00000
      2       0.1022      0.00000
      3       0.8741      0.00000
      4      -0.5514      0.00000
      5       0.1264      0.00000
      6       0.1489      0.00000
      7      -0.1056      0.00000
      8       0.6266      0.00000
      9      -0.5229      0.00000
     10       1.0233      0.00000
     11      -1.0423      0.00000
     12       0.1425      0.00000
     13       0.5309      0.00000
     14      -0.7334      0.00000
     15       0.0068      0.00000
     16       0.1008      0.00000

 k-point  31 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0050      0.00000
      2       0.1391      0.00000
      3       0.0674      0.00000
      4      -0.0600      0.00000
      5       0.3025      0.00000
      6       0.1524      0.00000
      7       1.0477      0.00000
      8      -0.7904      0.00000
      9       0.0852      0.00000
     10      -0.0167      0.00000
     11       0.2929      0.00000
     12      -0.7879      0.00000
     13      -1.3128      0.00000
     14       0.5578      0.00000
     15       0.8248      0.00000
     16       0.9138      0.00000

 k-point  32 :       0.0000    0.4286    0.2857
  band No.  band energies     occupation 
      1       0.1517      0.00000
      2       0.2247      0.00000
      3       0.8708      0.00000
      4      -0.5672      0.00000
      5       0.1552      0.00000
      6       0.0790      0.00000
      7      -0.2425      0.00000
      8      -0.7853      0.00000
      9       0.6075      0.00000
     10       1.8684      0.00000
     11      -1.4076      0.00000
     12       0.3635      0.00000
     13      -1.1155      0.00000
     14       0.6080      0.00000
     15       0.6022      0.00000
     16       0.1377      0.00000

 k-point  33 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
      1       0.1457      0.00000
      2       0.3423      0.00000
      3       0.3231      0.00000
      4       0.2381      0.00000
      5       0.1343      0.00000
      6      -0.1248      0.00000
      7      -0.9028      0.00000
      8       0.8688      0.00000
      9      -0.4099      0.00000
     10       0.1954      0.00000
     11      -0.1018      0.00000
     12       0.8463      0.00000
     13       0.8667      0.00000
     14      -0.7487      0.00000
     15      -0.9203      0.00000
     16      -0.8249      0.00000

 k-point  34 :       0.1429   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.0706      0.00000
      2      -0.0326      0.00000
      3       0.9370      0.00000
      4      -0.5240      0.00000
      5       0.1395      0.00000
      6       0.1557      0.00000
      7       0.0281      0.00000
      8       0.8400      0.00000
      9      -0.5548      0.00000
     10      -1.7455      0.00000
     11       1.2992      0.00000
     12      -0.2545      0.00000
     13       1.0199      0.00000
     14      -0.5418      0.00000
     15      -0.6075      0.00000
     16      -0.2554      0.00000

 k-point  35 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0062      0.00000
      2       0.0700      0.00000
      3       0.0488      0.00000
      4      -0.0120      0.00000
      5       0.1876      0.00000
      6       0.2048      0.00000
      7       1.0699      0.00000
      8      -0.7292      0.00000
      9       0.1464      0.00000
     10      -0.0389      0.00000
     11       0.4147      0.00000
     12      -0.9781      0.00000
     13      -1.2023      0.00000
     14       0.7540      0.00000
     15       0.5576      0.00000
     16       0.5838      0.00000

 k-point  36 :       0.0000   -0.4286    0.2857
  band No.  band energies     occupation 
      1       0.2438      0.00000
      2       0.4573      0.00000
      3       0.8411      0.00000
      4      -0.2244      0.00000
      5       0.1414      0.00000
      6       0.0135      0.00000
      7      -1.0829      0.00000
      8      -0.9627      0.00000
      9       0.7484      0.00000
     10       1.9347      0.00000
     11      -0.2549      0.00000
     12       0.2832      0.00000
     13      -1.7228      0.00000
     14       0.2858      0.00000
     15       1.0778      0.00000
     16      -0.6672      0.00000

 k-point  37 :       0.2857    0.0000   -0.4286
  band No.  band energies     occupation 
      1       0.1568      0.00000
      2       0.3544      0.00000
      3       0.3045      0.00000
      4       0.3684      0.00000
      5       0.1186      0.00000
      6       0.0254      0.00000
      7      -1.2333      0.00000
      8       0.8548      0.00000
      9      -0.3839      0.00000
     10       0.2438      0.00000
     11      -0.1506      0.00000
     12       1.0728      0.00000
     13       0.8176      0.00000
     14      -1.0095      0.00000
     15      -0.7642      0.00000
     16      -0.5777      0.00000

 k-point  38 :       0.2857   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.0334      0.00000
      2      -0.2418      0.00000
      3      -0.4798      0.00000
      4       0.7212      0.00000
      5       0.1480      0.00000
      6       0.2253      0.00000
      7       0.7800      0.00000
      8       0.9735      0.00000
      9      -0.7229      0.00000
     10      -1.8881      0.00000
     11       0.2656      0.00000
     12      -0.0363      0.00000
     13       1.6884      0.00000
     14      -0.4137      0.00000
     15      -1.1138      0.00000
     16       0.3679      0.00000

 k-point  39 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0818      0.00000
      2       0.2935      0.00000
      3       0.1531      0.00000
      4       0.1973      0.00000
      5       0.1288      0.00000
      6       0.0002      0.00000
      7      -0.0461      0.00000
      8       0.0730      0.00000
      9      -0.0945      0.00000
     10       0.0790      0.00000
     11       0.1029      0.00000
     12       0.1527      0.00000
     13      -0.2430      0.00000
     14       0.1214      0.00000
     15      -0.3810      0.00000
     16      -0.0227      0.00000

 k-point  40 :       0.0000   -0.2857    0.2857
  band No.  band energies     occupation 
      1       0.2967      0.00000
      2       0.5451      0.00000
      3       0.8147      0.00000
      4       0.2060      0.00000
      5       0.1183      0.00000
      6      -0.3990      0.00000
      7      -1.7130      0.00000
      8      -0.7465      0.00000
      9       0.9704      0.00000
     10       1.5773      0.00000
     11       0.6855      0.00000
     12       1.5470      0.00000
     13      -2.2159      0.00000
     14       1.0686      0.00000
     15      -1.6124      0.00000
     16      -1.9811      0.00000

 k-point  41 :       0.4286   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.1194      0.00000
      2      -0.2382      0.00000
      3      -0.4631      0.00000
      4      -0.0029      0.00000
      5       0.1704      0.00000
      6       0.7650      0.00000
      7       1.6182      0.00000
      8       0.6754      0.00000
      9      -0.9336      0.00000
     10      -1.4898      0.00000
     11      -0.6782      0.00000
     12      -1.5596      0.00000
     13       2.1448      0.00000
     14      -1.0922      0.00000
     15       1.6001      0.00000
     16       1.9012      0.00000

 k-point  42 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.0654      0.00000
      2       0.1837      0.00000
      3       0.2929      0.00000
      4       0.0802      0.00000
      5       0.1449      0.00000
      6       0.0987      0.00000
      7       0.1093      0.00000
      8      -0.0405      0.00000
      9      -0.1802      0.00000
     10       0.1153      0.00000
     11       0.0910      0.00000
     12       0.1637      0.00000
     13      -0.1053      0.00000
     14      -0.3600      0.00000
     15      -0.0922      0.00000
     16       0.2351      0.00000

 k-point  43 :       0.0000    0.4286    0.4286
  band No.  band energies     occupation 
      1       0.1267      0.00000
      2       0.0758      0.00000
      3       0.9257      0.00000
      4      -0.5686      0.00000
      5       0.1498      0.00000
      6       0.1426      0.00000
      7      -0.1308      0.00000
      8       0.4634      0.00000
      9      -0.4370      0.00000
     10       0.5805      0.00000
     11      -0.5528      0.00000
     12       0.1613      0.00000
     13       1.0616      0.00000
     14      -1.1531      0.00000
     15       0.0039      0.00000
     16       0.1358      0.00000

 k-point  44 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.0674      0.00000
      2       0.1784      0.00000
      3       0.2032      0.00000
      4       0.1752      0.00000
      5       0.1473      0.00000
      6       0.1493      0.00000
      7       0.0334      0.00000
      8      -0.0746      0.00000
      9      -0.1224      0.00000
     10       0.1246      0.00000
     11       0.1015      0.00000
     12       0.0222      0.00000
     13      -0.1414      0.00000
     14      -0.1312      0.00000
     15      -0.1271      0.00000
     16      -0.0040      0.00000

 k-point  45 :       0.0000   -0.4286    0.4286
  band No.  band energies     occupation 
      1       0.1670      0.00000
      2       0.2355      0.00000
      3       0.9156      0.00000
      4      -0.5056      0.00000
      5       0.1379      0.00000
      6       0.1146      0.00000
      7      -0.3830      0.00000
      8      -0.7336      0.00000
      9       0.5216      0.00000
     10       1.8537      0.00000
     11      -1.3831      0.00000
     12      -0.2019      0.00000
     13      -1.7475      0.00000
     14       1.9474      0.00000
     15       1.2795      0.00000
     16      -1.5606      0.00000

 k-point  46 :       0.1429   -0.4286   -0.4286
  band No.  band energies     occupation 
      1       0.0818      0.00000
      2      -0.0837      0.00000
      3       0.9510      0.00000
      4      -0.5546      0.00000
      5       0.1621      0.00000
      6       0.1719      0.00000
      7       0.0286      0.00000
      8       0.7895      0.00000
      9      -0.5064      0.00000
     10      -1.6159      0.00000
     11       1.1892      0.00000
     12       0.5594      0.00000
     13       1.6648      0.00000
     14      -2.1731      0.00000
     15      -1.2631      0.00000
     16       1.4652      0.00000

 k-point  47 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0795      0.00000
      2       0.1284      0.00000
      3      -0.2735      0.00000
      4       0.0697      0.00000
      5       0.2526      0.00000
      6       0.2920      0.00000
      7       1.6288      0.00000
      8       0.4075      0.00000
      9      -1.2113      0.00000
     10       0.0374      0.00000
     11       0.0396      0.00000
     12      -2.2397      0.00000
     13       0.4387      0.00000
     14      -0.5634      0.00000
     15       1.7825      0.00000
     16       1.9050      0.00000

 k-point  48 :       0.1429    0.4286    0.2857
  band No.  band energies     occupation 
      1       0.0968      0.00000
      2       0.1659      0.00000
      3       0.6169      0.00000
      4      -0.3361      0.00000
      5       0.1317      0.00000
      6       0.1348      0.00000
      7      -0.0725      0.00000
      8       0.1240      0.00000
      9      -0.0548      0.00000
     10       0.0994      0.00000
     11      -0.0428      0.00000
     12      -0.0107      0.00000
     13      -0.1522      0.00000
     14       0.1046      0.00000
     15      -0.0284      0.00000
     16      -0.0855      0.00000

 k-point  49 :       0.2857    0.1429    0.4286
  band No.  band energies     occupation 
      1       0.0740      0.00000
      2       0.4332      0.00000
      3      -0.0054      0.00000
      4       0.0769      0.00000
      5       0.0890      0.00000
      6       0.1365      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       0.0871      0.00000
     14      -0.2219      0.00000
     15      -0.0263      0.00000
     16      -0.0596      0.00000

 k-point  50 :       0.1429    0.2857   -0.1429
  band No.  band energies     occupation 
      1       0.2304      0.00000
      2       0.5552      0.00000
      3       0.4399      0.00000
      4       0.0033      0.00000
      5       0.0468      0.00000
      6      -0.0616      0.00000
      7      -1.5277      0.00000
      8      -0.5727      0.00000
      9       1.2722      0.00000
     10       0.0412      0.00000
     11       0.0585      0.00000
     12       2.2656      0.00000
     13      -0.7307      0.00000
     14       0.4052      0.00000
     15      -1.8347      0.00000
     16      -1.7226      0.00000

 k-point  51 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0870      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       1.4208      0.00000
      8       0.6258      0.00000
      9      -1.0040      0.00000
     10      -0.2792      0.00000
     11      -0.5878      0.00000
     12      -1.0088      0.00000
     13       0.0296      0.00000
     14       0.4856      0.00000
     15       0.6978      0.00000
     16       0.5389      0.00000

 k-point  52 :       0.1429   -0.4286    0.2857
  band No.  band energies     occupation 
      1       0.1919      0.00000
      2       0.3214      0.00000
      3       0.6722      0.00000
      4      -0.1392      0.00000
      5       0.1721      0.00000
      6      -0.0610      0.00000
      7      -0.7649      0.00000
      8      -0.1796      0.00000
      9       0.2201      0.00000
     10       0.6913      0.00000
     11       0.9434      0.00000
     12      -0.6283      0.00000
     13      -0.5023      0.00000
     14       0.2378      0.00000
     15      -0.6475      0.00000
     16       0.8689      0.00000

 k-point  53 :       0.2857    0.1429   -0.4286
  band No.  band energies     occupation 
      1       0.1533      0.00000
      2       0.5333      0.00000
      3       0.0789      0.00000
      4       0.3975      0.00000
      5       0.1125      0.00000
      6      -0.1125      0.00000
      7      -1.0835      0.00000
      8       1.3910      0.00000
      9      -0.9550      0.00000
     10       0.9358      0.00000
     11      -1.1262      0.00000
     12       0.4870      0.00000
     13       1.7403      0.00000
     14      -0.5898      0.00000
     15      -1.1590      0.00000
     16      -1.0654      0.00000

 k-point  54 :       0.1429    0.4286   -0.1429
  band No.  band energies     occupation 
      1       0.2565      0.00000
      2       0.4643      0.00000
      3       0.6960      0.00000
      4       0.2480      0.00000
      5       0.0690      0.00000
      6      -0.2096      0.00000
      7      -1.5452      0.00000
      8      -0.6204      0.00000
      9       0.9607      0.00000
     10       0.3435      0.00000
     11       0.8669      0.00000
     12       0.9534      0.00000
     13      -0.1590      0.00000
     14      -0.6613      0.00000
     15      -0.6657      0.00000
     16      -0.7368      0.00000

 k-point  55 :       0.2857   -0.1429   -0.2857
  band No.  band energies     occupation 
      1      -0.0003      0.00000
      2      -0.0300      0.00000
      3      -0.0946      0.00000
      4       0.3840      0.00000
      5       0.1248      0.00000
      6       0.2022      0.00000
      7       0.5559      0.00000
      8       0.3735      0.00000
      9      -0.3736      0.00000
     10      -0.6367      0.00000
     11      -0.8400      0.00000
     12       0.6461      0.00000
     13       0.5658      0.00000
     14      -0.2942      0.00000
     15       0.2483      0.00000
     16      -0.9546      0.00000

 k-point  56 :      -0.4286   -0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.0077      0.00000
      2       0.0200      0.00000
      3       0.1469      0.00000
      4       0.0060      0.00000
      5       0.1621      0.00000
      6       0.2501      0.00000
      7       0.9984      0.00000
      8      -1.3067      0.00000
      9       0.7669      0.00000
     10      -0.6816      0.00000
     11       1.4740      0.00000
     12      -0.9744      0.00000
     13      -1.6297      0.00000
     14       0.1691      0.00000
     15       0.9977      0.00000
     16       1.1828      0.00000

 k-point  57 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.0035      0.00000
      2       0.0956      0.00000
      3      -0.0778      0.00000
      4       0.0206      0.00000
      5       0.2036      0.00000
      6       0.2784      0.00000
      7       1.0048      0.00000
      8       0.4449      0.00000
      9      -1.0656      0.00000
     10       0.2237      0.00000
     11       0.0612      0.00000
     12      -1.6677      0.00000
     13       0.5855      0.00000
     14      -0.0443      0.00000
     15       0.4641      0.00000
     16       0.9093      0.00000

 k-point  58 :       0.1429   -0.4286    0.4286
  band No.  band energies     occupation 
      1       0.1150      0.00000
      2       0.0815      0.00000
      3       0.6464      0.00000
      4      -0.2246      0.00000
      5       0.1538      0.00000
      6       0.1087      0.00000
      7      -0.1621      0.00000
      8       0.2052      0.00000
      9      -0.1522      0.00000
     10       0.4863      0.00000
     11      -0.4712      0.00000
     12       0.0769      0.00000
     13       0.2303      0.00000
     14      -0.2455      0.00000
     15      -0.0751      0.00000
     16      -0.0545      0.00000

 k-point  59 :       0.4286    0.1429   -0.4286
  band No.  band energies     occupation 
      1       0.0660      0.00000
      2       0.2134      0.00000
      3       0.1038      0.00000
      4       0.2549      0.00000
      5       0.1482      0.00000
      6       0.1048      0.00000
      7       0.0731      0.00000
      8      -0.0312      0.00000
      9      -0.1698      0.00000
     10       0.2076      0.00000
     11       0.1008      0.00000
     12      -0.1941      0.00000
     13      -0.1224      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       0.1560      0.00000
      2       0.2717      0.00000
      3       0.5796      0.00000
      4       0.1997      0.00000
      5       0.0906      0.00000
      6      -0.0373      0.00000
      7      -1.0300      0.00000
      8      -0.5654      0.00000
      9       0.9796      0.00000
     10      -0.0119      0.00000
     11       0.0775      0.00000
     12       1.6349      0.00000
     13      -0.5590      0.00000
     14      -0.3689      0.00000
     15      -0.4737      0.00000
     16      -1.3023      0.00000

 k-point  61 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.0886      0.00000
      2       0.1466      0.00000
      3       0.3245      0.00000
      4       0.1814      0.00000
      5       0.0844      0.00000
      6       0.1175      0.00000
      7      -0.1432      0.00000
      8       0.0956      0.00000
      9      -0.1162      0.00000
     10       0.0725      0.00000
     11       0.0591      0.00000
     12       0.1642      0.00000
     13      -0.0823      0.00000
     14      -0.2109      0.00000
     15      -0.1214      0.00000
     16      -0.0491      0.00000

 k-point  62 :       0.1429   -0.2857    0.4286
  band No.  band energies     occupation 
      1       0.1998      0.00000
      2       0.2782      0.00000
      3       0.8452      0.00000
      4      -0.0931      0.00000
      5       0.1073      0.00000
      6       0.0998      0.00000
      7      -1.0833      0.00000
      8      -0.9081      0.00000
      9       1.0140      0.00000
     10       1.4459      0.00000
     11      -0.3700      0.00000
     12       0.5940      0.00000
     13      -1.2778      0.00000
     14       0.0322      0.00000
     15       0.5171      0.00000
     16      -1.0316      0.00000

 k-point  63 :       0.4286    0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.0669      0.00000
      2       0.2238      0.00000
      3       0.1071      0.00000
      4       0.2934      0.00000
      5       0.1114      0.00000
      6       0.1388      0.00000
      7       0.0065      0.00000
      8      -0.0535      0.00000
      9      -0.1284      0.00000
     10       0.2469      0.00000
     11       0.2418      0.00000
     12      -0.2985      0.00000
     13      -0.2385      0.00000
     14       0.0297      0.00000
     15      -0.1495      0.00000
     16       0.2538      0.00000

 k-point  64 :       0.2857   -0.2857   -0.4286
  band No.  band energies     occupation 
      1       0.0046      0.00000
      2      -0.0813      0.00000
      3      -0.2070      0.00000
      4       0.4284      0.00000
      5       0.1291      0.00000
      6       0.1435      0.00000
      7       0.7194      0.00000
      8       0.9297      0.00000
      9      -0.9725      0.00000
     10      -1.3840      0.00000
     11       0.4072      0.00000
     12      -0.4407      0.00000
     13       1.4513      0.00000
     14      -0.4179      0.00000
     15      -0.5360      0.00000
     16       0.6915      0.00000


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


    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0324: real time      0.0324
    STRESS:  cpu time      0.4949: real time      0.4949
    FORCOR:  cpu time      0.0325: real time      0.0325
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0325: real time      0.0325
    STRESS:  cpu time      0.4956: real time      0.4956
    FORCOR:  cpu time      0.0328: real time      0.0328
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0418: real time      0.0418
    STRESS:  cpu time      0.4971: real time      0.4971
    FORCOR:  cpu time      0.0351: real time      0.0351
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0323: real time      0.0323
    STRESS:  cpu time      0.4957: real time      0.4957
    FORCOR:  cpu time      0.0328: real time      0.0328
    OFIELD:  cpu time      0.0001: real time      0.0001

 INTERNAL STRAIN TENSOR  FOR ION    1  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
    -0.26102  0.00000  0.00000
     0.00000 -0.80246 -4.74294
     0.00000 -4.74294 -0.80246


 POSITION                   FORCE-CONSTANT FOR ION    1 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      1.32250      1.36250      1.36250        -5.320025     -0.000000     -0.000000
      0.00000      0.00000      0.00000         5.320025      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      0.6612: real time      0.6612
    HAMIL1:  cpu time      0.8019: real time      0.8019
    LRDIAG:  cpu time      0.1001: real time      0.1001
    LRDIIS:  cpu time      4.4564: real time      4.4566
    LRDIAG:  cpu time      0.1001: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time      6.1214: real time      6.1219

 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 =        -0.05764545
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10731142 eV

  energy without entropy =       -0.10731142


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


   POT+DIJ:  cpu time      0.6578: real time      0.6579
    HAMIL1:  cpu time      0.7919: real time      0.7919
    LRDIAG:  cpu time      0.1003: real time      0.1003
    LRDIIS:  cpu time      2.9897: real time      2.9898
    LRDIAG:  cpu time      0.1005: real time      0.1005
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.1725: real time      5.1729

 Broyden mixing:
  rms(total) = 0.79351E+00    rms(broyden)= 0.79347E+00
  rms(prec ) = 0.13627E+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 =        -0.05522521
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10489118 eV

  energy without entropy =       -0.10489118


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


   POT+DIJ:  cpu time      0.6581: real time      0.6582
    HAMIL1:  cpu time      0.7883: real time      0.7883
    LRDIAG:  cpu time      0.1003: real time      0.1003
    LRDIIS:  cpu time      3.3211: real time      3.3214
    LRDIAG:  cpu time      0.1004: real time      0.1004
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.5007: real time      5.5013

 Broyden mixing:
  rms(total) = 0.39752E+00    rms(broyden)= 0.39752E+00
  rms(prec ) = 0.71642E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8229
  1.8229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05166930
  -V(xc)+E(xc)   XCENC  =         0.00017526
  PAW double counting   =         0.00102229       -0.00102268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05385247
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10534690 eV

  energy without entropy =       -0.10534690


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


   POT+DIJ:  cpu time      0.6585: real time      0.6585
    HAMIL1:  cpu time      0.7876: real time      0.7877
    LRDIAG:  cpu time      0.1004: real time      0.1004
    LRDIIS:  cpu time      3.4066: real time      3.4067
    LRDIAG:  cpu time      0.1223: real time      0.1223
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.6080: real time      5.6083

 Broyden mixing:
  rms(total) = 0.79382E-01    rms(broyden)= 0.79381E-01
  rms(prec ) = 0.14766E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8547
  1.2905  2.4189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05341609
  -V(xc)+E(xc)   XCENC  =         0.00018228
  PAW double counting   =         0.00294062       -0.00294158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05261359
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10584836 eV

  energy without entropy =       -0.10584836


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


   POT+DIJ:  cpu time      0.6651: real time      0.6652
    HAMIL1:  cpu time      0.8185: real time      0.8185
    LRDIAG:  cpu time      0.1040: real time      0.1040
    LRDIIS:  cpu time      3.4606: real time      3.4606
    LRDIAG:  cpu time      0.1003: real time      0.1003
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.6813: real time      5.6815

 Broyden mixing:
  rms(total) = 0.46669E-01    rms(broyden)= 0.46669E-01
  rms(prec ) = 0.51656E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7692
  2.5352  0.8384  1.9341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05338943
  -V(xc)+E(xc)   XCENC  =         0.00018267
  PAW double counting   =         0.00289448       -0.00289526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05268735
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10589489 eV

  energy without entropy =       -0.10589489


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


   POT+DIJ:  cpu time      0.6585: real time      0.6586
    HAMIL1:  cpu time      0.7878: real time      0.7878
    LRDIAG:  cpu time      0.1007: real time      0.1007
    LRDIIS:  cpu time      3.4771: real time      3.4772
    LRDIAG:  cpu time      0.1006: real time      0.1006
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      5.6574: real time      5.6577

 Broyden mixing:
  rms(total) = 0.25400E-01    rms(broyden)= 0.25400E-01
  rms(prec ) = 0.28535E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8574
  0.9765  1.5138  2.4697  2.4697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05331052
  -V(xc)+E(xc)   XCENC  =         0.00018245
  PAW double counting   =         0.00257629       -0.00257695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05275420
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10588293 eV

  energy without entropy =       -0.10588293


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


   POT+DIJ:  cpu time      0.6585: real time      0.6585
    HAMIL1:  cpu time      0.7873: real time      0.7874
    LRDIAG:  cpu time      0.1005: real time      0.1005
    LRDIIS:  cpu time      3.4387: real time      3.4388
    LRDIAG:  cpu time      0.1006: real time      0.1006
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.6189: real time      5.6191

 Broyden mixing:
  rms(total) = 0.15177E-02    rms(broyden)= 0.15177E-02
  rms(prec ) = 0.25528E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7117
  2.7210  2.4012  1.5262  0.8944  1.0158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05334708
  -V(xc)+E(xc)   XCENC  =         0.00018251
  PAW double counting   =         0.00227938       -0.00227997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05272085
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10588601 eV

  energy without entropy =       -0.10588601


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


   POT+DIJ:  cpu time      0.6651: real time      0.6652
    HAMIL1:  cpu time      0.8150: real time      0.8150
    LRDIAG:  cpu time      0.1087: real time      0.1088
    LRDIIS:  cpu time      3.5409: real time      3.5410
    LRDIAG:  cpu time      0.1210: real time      0.1210
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      5.7857: real time      5.7860

 Broyden mixing:
  rms(total) = 0.38172E-03    rms(broyden)= 0.38172E-03
  rms(prec ) = 0.76645E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8413
  2.8798  2.3168  2.3168  1.5803  1.0026  0.9514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05334386
  -V(xc)+E(xc)   XCENC  =         0.00018250
  PAW double counting   =         0.00226777       -0.00226836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05272413
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10588608 eV

  energy without entropy =       -0.10588608

 k-point   1 :       0.0000    0.0000    0.0000
  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       0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0005      0.00000
      8       0.0004     -0.00000
      9       0.0003     -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       0.0302      0.00000
      2      -0.2474      0.00000
      3       0.2436      0.00000
      4       0.0640      0.00000
      5      -0.0112      0.00000
      6      -0.0196      0.00000
      7      -0.6746      0.00000
      8       0.5813      0.00000
      9      -0.2053      0.00000
     10       0.1626      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   3 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0292      0.00000
      2      -0.0602      0.00000
      3       0.2804      0.00000
      4      -0.2722      0.00000
      5       0.0162      0.00000
      6       0.0093      0.00000
      7       0.6351      0.00000
      8       0.2016      0.00000
      9      -0.5061      0.00000
     10      -0.2384      0.00000
     11      -0.1610      0.00000
     12       0.1073      0.00000
     13      -0.5067      0.00000
     14       0.4043      0.00000
     15       0.3542      0.00000
     16       0.2360      0.00000

 k-point   4 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.1137      0.00000
      2       0.1230      0.00000
      3      -0.1456      0.00000
      4       0.2138      0.00000
      5      -0.0221      0.00000
      6      -0.0612      0.00000
      7      -0.8201      0.00000
      8       0.4765      0.00000
      9      -0.6061      0.00000
     10       0.6670      0.00000
     11       1.5454      0.00000
     12      -0.1177      0.00000
     13       0.0436      0.00000
     14      -0.2636      0.00000
     15      -1.0836      0.00000
     16       0.2264      0.00000

 k-point   5 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.1119      0.00000
      2      -0.2021      0.00000
      3      -0.2430      0.00000
      4       0.2803      0.00000
      5       0.0501      0.00000
      6       0.0135      0.00000
      7       0.8146      0.00000
      8       0.5939      0.00000
      9      -0.4596      0.00000
     10      -0.6921      0.00000
     11       0.3353      0.00000
     12      -1.5591      0.00000
     13      -0.2912      0.00000
     14       1.1020      0.00000
     15       0.2978      0.00000
     16      -0.2018      0.00000

 k-point   6 :       0.4286    0.0000    0.0000
  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      -0.0251      0.00000
      6      -0.0719      0.00000
      7      -1.0445      0.00000
      8       0.4102      0.00000
      9      -0.8949      0.00000
     10       0.8983      0.00000
     11       1.9002      0.00000
     12      -0.4762      0.00000
     13       0.5134      0.00000
     14      -0.0912      0.00000
     15       0.2323      0.00000
     16      -0.9136      0.00000

 k-point   7 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.2027      0.00000
      2      -0.3095      0.00000
      3      -0.4352      0.00000
      4       0.4115      0.00000
      5       0.0605      0.00000
      6      -0.0255      0.00000
      7       1.0710      0.00000
      8       0.8765      0.00000
      9      -0.4328      0.00000
     10      -0.8775      0.00000
     11       0.4019      0.00000
     12      -1.9232      0.00000
     13      -0.5036      0.00000
     14       0.2026      0.00000
     15       0.9622      0.00000
     16      -0.3226      0.00000

 k-point   8 :       0.1429    0.1429    0.0000
  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       0.0000      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       0.0001      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      -0.0000      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       0.0002      0.00000
     12       0.0001      0.00000
     13       0.0002      0.00000
     14       0.0001      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       0.0771      0.00000
      2      -0.0256      0.00000
      3       0.1143      0.00000
      4       0.0959      0.00000
      5      -0.0553      0.00000
      6      -0.0377      0.00000
      7      -0.9446      0.00000
      8       0.1365      0.00000
      9       0.2992      0.00000
     10       0.2343      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       0.0200      0.00000

 k-point  11 :       0.0000    0.2857    0.1429
  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       0.9554      0.00000
      8       0.3703      0.00000
      9      -0.8158      0.00000
     10      -0.2835      0.00000
     11       0.1201      0.00000
     12      -0.6075      0.00000
     13      -1.1080      0.00000
     14       0.6789      0.00000
     15       0.9482      0.00000
     16       0.0354      0.00000

 k-point  12 :       0.1429    0.0000    0.2857
  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      -0.0178      0.00000
      6       0.0083      0.00000
      7      -0.2435      0.00000
      8      -0.3366      0.00000
      9       0.2331      0.00000
     10       0.7284      0.00000
     11      -0.3136      0.00000
     12       0.9493      0.00000
     13      -0.7626      0.00000
     14      -0.4164      0.00000
     15       0.0809      0.00000
     16       0.7420      0.00000

 k-point  13 :       0.1429   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.0771      0.00000
      2      -0.0571      0.00000
      3       0.0929      0.00000
      4       0.1502      0.00000
      5      -0.0542      0.00000
      6      -0.0397      0.00000
      7      -0.9812      0.00000
      8       0.8495      0.00000
      9      -0.3748      0.00000
     10       0.2375      0.00000
     11      -0.0161      0.00000
     12       0.5036      0.00000
     13       1.1040      0.00000
     14      -0.6666      0.00000
     15      -0.9516      0.00000
     16       0.0636      0.00000

 k-point  14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.1630      0.00000
      2       0.4146      0.00000
      3       0.2802      0.00000
      4      -0.1516      0.00000
      5      -0.1037      0.00000
      6      -0.1906      0.00000
      7      -1.1497      0.00000
      8       1.1521      0.00000
      9      -1.0413      0.00000
     10       0.6098      0.00000
     11      -0.4712      0.00000
     12       1.8177      0.00000
     13       0.7236      0.00000
     14      -0.8076      0.00000
     15      -0.9029      0.00000
     16       0.1945      0.00000

 k-point  15 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.1604      0.00000
      2      -0.3328      0.00000
      3      -0.2568      0.00000
      4       0.0512      0.00000
      5       0.0481      0.00000
      6       0.2354      0.00000
      7       1.1827      0.00000
      8      -0.8045      0.00000
      9       0.6470      0.00000
     10      -0.5897      0.00000
     11       0.6308      0.00000
     12      -1.6718      0.00000
     13      -1.1226      0.00000
     14       0.9271      0.00000
     15       0.9707      0.00000
     16      -0.2736      0.00000

 k-point  16 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
      1       0.1290      0.00000
      2       0.2187      0.00000
      3       0.5832      0.00000
      4      -0.6608      0.00000
      5       0.0202      0.00000
      6      -0.0357      0.00000
      7      -0.6341      0.00000
      8      -1.1029      0.00000
      9       0.8190      0.00000
     10       0.9190      0.00000
     11       1.7250      0.00000
     12      -1.2754      0.00000
     13      -0.4343      0.00000
     14       0.0040      0.00000
     15       0.2081      0.00000
     16       0.6923      0.00000

 k-point  17 :       0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1629      0.00000
      2       0.4609      0.00000
      3       0.2691      0.00000
      4      -0.2039      0.00000
      5      -0.2182      0.00000
      6      -0.0595      0.00000
      7      -1.1615      0.00000
      8       0.7832      0.00000
      9      -0.6560      0.00000
     10       0.6206      0.00000
     11      -0.6731      0.00000
     12       1.6439      0.00000
     13       1.0933      0.00000
     14      -0.9418      0.00000
     15       0.3355      0.00000
     16      -0.9160      0.00000

 k-point  18 :      -0.4286    0.1429    0.0000
  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      -0.2786      0.00000
      7      -1.2331      0.00000
      8       0.7926      0.00000
      9      -0.8722      0.00000
     10       0.6896      0.00000
     11      -0.1545      0.00000
     12       1.3579      0.00000
     13       0.6549      0.00000
     14      -0.7095      0.00000
     15      -1.1833      0.00000
     16       0.7623      0.00000

 k-point  19 :       0.0000   -0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.1705      0.00000
      2      -0.3541      0.00000
      3      -0.2617      0.00000
      4      -0.0715      0.00000
      5       0.0550      0.00000
      6       0.1695      0.00000
      7       1.2768      0.00000
      8      -0.6439      0.00000
      9       0.6668      0.00000
     10      -0.6574      0.00000
     11       0.3989      0.00000
     12      -1.6745      0.00000
     13      -0.6721      0.00000
     14       1.0239      0.00000
     15       0.9121      0.00000
     16      -0.7244      0.00000

 k-point  20 :       0.1429    0.0000   -0.4286
  band No.  band energies     occupation 
      1       0.2092      0.00000
      2       0.3011      0.00000
      3       0.5580      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       0.8211      0.00000
     11       2.2806      0.00000
     12      -1.6398      0.00000
     13       0.7039      0.00000
     14      -0.4323      0.00000
     15       0.8253      0.00000
     16      -1.5055      0.00000

 k-point  21 :       0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1737      0.00000
      2       0.4368      0.00000
      3       0.2743      0.00000
      4       0.1126      0.00000
      5      -0.0671      0.00000
      6      -0.3034      0.00000
      7      -1.2390      0.00000
      8       0.6060      0.00000
      9      -0.6781      0.00000
     10       0.6874      0.00000
     11      -0.4192      0.00000
     12       1.6360      0.00000
     13       0.6506      0.00000
     14      -1.1051      0.00000
     15      -0.8533      0.00000
     16       0.7571      0.00000

 k-point  22 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0874      0.00000
      2       0.4723      0.00000
      3      -0.0216      0.00000
      4      -0.3187      0.00000
      5      -0.0551      0.00000
      6      -0.0001      0.00000
      7      -0.6396      0.00000
      8       0.5265      0.00000
      9      -0.5080      0.00000
     10       0.5192      0.00000
     11       0.0747      0.00000
     12       0.9179      0.00000
     13      -0.0325      0.00000
     14      -0.8400      0.00000
     15      -0.0190      0.00000
     16       0.2060      0.00000

 k-point  23 :       0.0000   -0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0854      0.00000
      2      -0.1489      0.00000
      3      -0.2953      0.00000
      4       0.3259      0.00000
      5       0.0413      0.00000
      6      -0.0004      0.00000
      7       0.6507      0.00000
      8      -0.4419      0.00000
      9       0.4015      0.00000
     10      -0.5271      0.00000
     11       0.2941      0.00000
     12      -0.0732      0.00000
     13      -1.2530      0.00000
     14       0.8989      0.00000
     15      -0.0284      0.00000
     16      -0.1284      0.00000

 k-point  24 :       0.1429    0.0000   -0.2857
  band No.  band energies     occupation 
      1       0.1885      0.00000
      2       0.3148      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       2.1537      0.00000
     12      -1.6350      0.00000
     13       1.1478      0.00000
     14       0.4645      0.00000
     15      -1.0456      0.00000
     16      -0.8458      0.00000

 k-point  25 :      -0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.0873      0.00000
      2       0.5437      0.00000
      3       0.1594      0.00000
      4      -0.5705      0.00000
      5      -0.0515      0.00000
      6      -0.0024      0.00000
      7      -0.6275      0.00000
      8       0.4173      0.00000
      9      -0.4100      0.00000
     10       0.5334      0.00000
     11      -0.3159      0.00000
     12       1.2081      0.00000
     13       0.0723      0.00000
     14      -0.8478      0.00000
     15       0.0551      0.00000
     16       0.1058      0.00000

 k-point  26 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0006      0.00000
      2      -0.1994      0.00000
      3       0.1611      0.00000
      4       0.0485      0.00000
      5      -0.0017      0.00000
      6      -0.0056      0.00000
      7      -0.0452      0.00000
      8       0.1016      0.00000
      9      -0.0421      0.00000
     10      -0.0793      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  27 :       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       0.0001      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       0.0001      0.00000

 k-point  28 :      -0.2857   -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       0.0000      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       0.0004      0.00000
      2       0.0001      0.00000
      3       0.0001      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       0.0003      0.00000
     13       0.0002      0.00000
     14       0.0001      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       0.0004      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       0.0004      0.00000
      9       0.0003      0.00000
     10       0.0001      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  31 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0753      0.00000
      2       0.0974      0.00000
      3       0.2176      0.00000
      4       0.0882      0.00000
      5      -0.1229      0.00000
      6      -0.1225      0.00000
      7      -0.9534      0.00000
      8       1.0175      0.00000
      9      -0.4706      0.00000
     10       0.1765      0.00000
     11      -0.2556      0.00000
     12       0.9135      0.00000
     13       0.9254      0.00000
     14      -0.5292      0.00000
     15      -0.8929      0.00000
     16      -0.8697      0.00000

 k-point  32 :       0.0000    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0738      0.00000
      2      -0.0981      0.00000
      3      -0.1246      0.00000
      4      -0.1824      0.00000
      5       0.0218      0.00000
      6       0.2188      0.00000
      7       0.9850      0.00000
      8      -0.8464      0.00000
      9       0.2620      0.00000
     10      -0.1004      0.00000
     11       0.2118      0.00000
     12      -0.8532      0.00000
     13      -1.1219      0.00000
     14       0.6647      0.00000
     15       0.9026      0.00000
     16       0.9122      0.00000

 k-point  33 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
      1       0.0404      0.00000
      2       0.1274      0.00000
      3       0.6346      0.00000
      4      -0.6758      0.00000
      5       0.0071      0.00000
      6      -0.0442      0.00000
      7      -0.1379      0.00000
      8      -0.8035      0.00000
      9       0.5728      0.00000
     10       1.8103      0.00000
     11      -1.3784      0.00000
     12       0.3561      0.00000
     13      -1.0453      0.00000
     14       0.5622      0.00000
     15       0.5759      0.00000
     16       0.1517      0.00000

 k-point  34 :       0.1429   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.0753      0.00000
      2       0.1086      0.00000
      3       0.1379      0.00000
      4       0.1340      0.00000
      5      -0.0302      0.00000
      6      -0.1941      0.00000
      7      -0.9765      0.00000
      8       0.8431      0.00000
      9      -0.2638      0.00000
     10       0.1145      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  35 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0819      0.00000
      2       0.1222      0.00000
      3       0.2118      0.00000
      4       0.1321      0.00000
      5      -0.0181      0.00000
      6      -0.1221      0.00000
      7      -1.1248      0.00000
      8       0.9166      0.00000
      9      -0.4333      0.00000
     10       0.2364      0.00000
     11      -0.3275      0.00000
     12       1.0631      0.00000
     13       0.8596      0.00000
     14      -0.7114      0.00000
     15      -0.7322      0.00000
     16      -0.5407      0.00000

 k-point  36 :       0.0000   -0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0797      0.00000
      2      -0.1291      0.00000
      3      -0.1293      0.00000
      4      -0.1952      0.00000
      5       0.0280      0.00000
      6       0.0733      0.00000
      7       1.1775      0.00000
      8      -0.8073      0.00000
      9       0.2682      0.00000
     10      -0.1346      0.00000
     11       0.3009      0.00000
     12      -1.0590      0.00000
     13      -1.0545      0.00000
     14       0.8781      0.00000
     15       0.7029      0.00000
     16       0.6172      0.00000

 k-point  37 :       0.2857    0.0000   -0.4286
  band No.  band energies     occupation 
      1       0.1372      0.00000
      2       0.3493      0.00000
      3       0.6534      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       0.7307      0.00000
     10       1.9012      0.00000
     11      -0.2774      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  38 :       0.2857   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.0815      0.00000
      2       0.1543      0.00000
      3       0.1403      0.00000
      4       0.1963      0.00000
      5      -0.0384      0.00000
      6      -0.1139      0.00000
      7      -1.1356      0.00000
      8       0.7743      0.00000
      9      -0.2705      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  39 :      -0.2857    0.2857    0.0000
  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      -0.0014      0.00000
      8       0.1171      0.00000
      9      -0.1187      0.00000
     10       0.0668      0.00000
     11       0.0471      0.00000
     12       0.0722      0.00000
     13      -0.2912      0.00000
     14       0.1806      0.00000
     15      -0.0935      0.00000
     16      -0.0070      0.00000

 k-point  40 :       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       0.0002      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       0.0001      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       0.0001      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       0.0003      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       0.0001      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       0.0001      0.00000
     12       0.0003      0.00000
     13       0.0003      0.00000
     14       0.0001      0.00000
     15       0.0002      0.00000
     16      -0.0048      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       0.0004      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       0.0003      0.00000
     16       0.0137      0.00000

 k-point  44 :      -0.4286    0.4286    0.0000
  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      -0.0089      0.00000
      7      -0.0098      0.00000
      8       0.1878      0.00000
      9      -0.1837      0.00000
     10       0.0895      0.00000
     11      -0.0771      0.00000
     12      -0.0114      0.00000
     13      -0.1540      0.00000
     14       0.2135      0.00000
     15      -0.0006      0.00000
     16      -0.0117      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       0.0002      0.00000
     13       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16       0.0002      0.00000

 k-point  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       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0003      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       0.0004      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       0.0003      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       0.0002      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      -0.1529      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      -1.2333      0.00000
     10      -0.0012      0.00000
     11      -0.0194      0.00000
     12      -2.2518      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      -0.0000      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       0.0124      0.00000
      8      -0.1013      0.00000
      9       0.0928      0.00000
     10       0.1179      0.00000
     11      -0.2060      0.00000
     12       0.0756      0.00000
     13       0.0736      0.00000
     14      -0.0278      0.00000
     15      -0.0143      0.00000
     16      -0.0349      0.00000

 k-point  50 :       0.1429    0.2857   -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       0.0000      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       0.0001      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  51 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0807      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      -0.8598      0.00000
     10       0.8380      0.00000
     11      -1.2859      0.00000
     12       0.7221      0.00000
     13       1.5657      0.00000
     14      -0.2338      0.00000
     15      -1.1239      0.00000
     16      -1.1011      0.00000

 k-point  52 :       0.1429   -0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.1690      0.00000
      2      -0.2106      0.00000
      3      -0.5479      0.00000
      4      -0.1653      0.00000
      5       0.0972      0.00000
      6       0.3205      0.00000
      7       1.5076      0.00000
      8       0.6698      0.00000
      9      -1.0371      0.00000
     10      -0.2803      0.00000
     11      -0.7442      0.00000
     12      -1.0003      0.00000
     13       0.1052      0.00000
     14       0.5082      0.00000
     15       0.6897      0.00000
     16       0.7381      0.00000

 k-point  53 :       0.2857    0.1429   -0.4286
  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       0.3795      0.00000
     10       0.6389      0.00000
     11       0.8395      0.00000
     12      -0.5491      0.00000
     13      -0.4578      0.00000
     14       0.2119      0.00000
     15      -0.4729      0.00000
     16       0.9179      0.00000

 k-point  54 :       0.1429    0.4286   -0.1429
  band No.  band energies     occupation 
      1      -0.0786      0.00000
      2      -0.3189      0.00000
      3       0.1092      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       0.8766      0.00000
     10      -0.7964      0.00000
     11       1.3435      0.00000
     12      -0.7664      0.00000
     13      -1.7990      0.00000
     14       0.5182      0.00000
     15       1.0449      0.00000
     16       1.1420      0.00000

 k-point  55 :       0.2857   -0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.1709      0.00000
      2       0.2924      0.00000
      3       0.5746      0.00000
      4       0.1043      0.00000
      5      -0.1062      0.00000
      6      -0.3700      0.00000
      7      -1.4684      0.00000
      8      -0.5955      0.00000
      9       0.9266      0.00000
     10       0.3492      0.00000
     11       0.7173      0.00000
     12       0.9658      0.00000
     13      -0.0714      0.00000
     14      -0.6447      0.00000
     15      -0.6662      0.00000
     16      -0.5628      0.00000

 k-point  56 :      -0.4286   -0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.0954      0.00000
      2      -0.1766      0.00000
      3      -0.4372      0.00000
      4       0.3206      0.00000
      5      -0.0183      0.00000
      6       0.1378      0.00000
      7       0.6305      0.00000
      8       0.2154      0.00000
      9      -0.2046      0.00000
     10      -0.6909      0.00000
     11      -0.9355      0.00000
     12       0.7110      0.00000
     13       0.5975      0.00000
     14      -0.3142      0.00000
     15       0.4370      0.00000
     16      -0.9157      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      -0.3205      0.00000
      4      -0.1162      0.00000
      5       0.0597      0.00000
      6       0.1611      0.00000
      7       1.0267      0.00000
      8       0.4889      0.00000
      9      -1.0052      0.00000
     10       0.1137      0.00000
     11      -0.0055      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       0.0002      0.00000
      2      -0.0008      0.00000
      3      -0.0475      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       0.1354      0.00000
     10       0.0223      0.00000
     11      -0.0497      0.00000
     12       0.0513      0.00000
     13      -0.0851      0.00000
     14       0.1478      0.00000
     15      -0.1408      0.00000
     16      -0.0555      0.00000

 k-point  60 :       0.2857    0.4286   -0.1429
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0001      0.00000
      3       0.0001      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       0.0003      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  61 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.0009      0.00000
      2      -0.0120      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       0.1036      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  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       0.0001      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       0.1877      0.00000
      3       0.5727      0.00000
      4      -0.3053      0.00000
      5      -0.0087      0.00000
      6      -0.0230      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       0.0002      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       0.0300      0.00000
      2       0.0604      0.00000
      3      -0.2803      0.00000
      4       0.2722      0.00000
      5      -0.0161      0.00000
      6      -0.0094      0.00000
      7      -0.6346      0.00000
      8      -0.2007      0.00000
      9       0.5068      0.00000
     10       0.2388      0.00000
     11       0.1613      0.00000
     12      -0.1070      0.00000
     13       0.5069      0.00000
     14      -0.4040      0.00000
     15      -0.3538      0.00000
     16      -0.2357      0.00000

 k-point  66 :       0.1429    0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0293      0.00000
      2       0.2476      0.00000
      3      -0.2434      0.00000
      4      -0.0640      0.00000
      5       0.0111      0.00000
      6       0.0197      0.00000
      7       0.6753      0.00000
      8      -0.5806      0.00000
      9       0.2059      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       0.4117      0.00000
     16       0.1685      0.00000

 k-point  67 :      -0.0000   -0.0000    0.2857
  band No.  band energies     occupation 
      1       0.1128      0.00000
      2       0.2023      0.00000
      3       0.2430      0.00000
      4      -0.2802      0.00000
      5      -0.0500      0.00000
      6      -0.0136      0.00000
      7      -0.8142      0.00000
      8      -0.5930      0.00000
      9       0.4602      0.00000
     10       0.6924      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       0.2021      0.00000

 k-point  68 :       0.2857    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.1129      0.00000
      2      -0.1227      0.00000
      3       0.1456      0.00000
      4      -0.2138      0.00000
      5       0.0220      0.00000
      6       0.0613      0.00000
      7       0.8206      0.00000
      8      -0.4757      0.00000
      9       0.6067      0.00000
     10      -0.6666      0.00000
     11      -1.5452      0.00000
     12       0.1180      0.00000
     13      -0.0431      0.00000
     14       0.2640      0.00000
     15       1.0840      0.00000
     16      -0.2264      0.00000

 k-point  69 :      -0.0000   -0.0000    0.4286
  band No.  band energies     occupation 
      1       0.2036      0.00000
      2       0.3097      0.00000
      3       0.4352      0.00000
      4      -0.4115      0.00000
      5      -0.0604      0.00000
      6       0.0254      0.00000
      7      -1.0706      0.00000
      8      -0.8756      0.00000
      9       0.4334      0.00000
     10       0.8778      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  70 :       0.4286    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.2053      0.00000
      2      -0.5401      0.00000
      3      -0.3214      0.00000
      4       0.4745      0.00000
      5       0.0251      0.00000
      6       0.0719      0.00000
      7       1.0449      0.00000
      8      -0.4094      0.00000
      9       0.8955      0.00000
     10      -0.8979      0.00000
     11      -1.8999      0.00000
     12       0.4763      0.00000
     13      -0.5129      0.00000
     14       0.0914      0.00000
     15      -0.2319      0.00000
     16       0.9140      0.00000

 k-point  71 :       0.1429    0.0000    0.1429
  band No.  band energies     occupation 
      1       0.0004      0.00000
      2       0.0001      0.00000
      3       0.0001      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       0.0001      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       0.0767      0.00000
      2       0.0040      0.00000
      3       0.1471      0.00000
      4       0.0238      0.00000
      5      -0.0529      0.00000
      6      -0.0324      0.00000
      7      -0.9878      0.00000
      8      -0.1959      0.00000
      9       0.6776      0.00000
     10       0.2950      0.00000
     11      -0.1328      0.00000
     12       0.2093      0.00000
     13       1.5388      0.00000
     14      -0.7611      0.00000
     15      -0.9160      0.00000
     16       0.0078      0.00000

 k-point  73 :       0.2857    0.1429    0.2857
  band No.  band energies     occupation 
      1      -0.0342      0.00000
      2       0.0087      0.00000
      3      -0.3823      0.00000
      4       0.3307      0.00000
      5       0.0197      0.00000
      6      -0.0003      0.00000
      7       0.2703      0.00000
      8      -0.5915      0.00000
      9       0.6685      0.00000
     10      -0.6814      0.00000
     11       0.2101      0.00000
     12      -0.8610      0.00000
     13       0.7836      0.00000
     14       0.4045      0.00000
     15      -0.0767      0.00000
     16      -0.8407      0.00000

 k-point  74 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0759      0.00000
      2      -0.0039      0.00000
      3      -0.1471      0.00000
      4      -0.0237      0.00000
      5       0.0530      0.00000
      6       0.0324      0.00000
      7       0.9882      0.00000
      8       0.1967      0.00000
      9      -0.6770      0.00000
     10      -0.2945      0.00000
     11       0.1330      0.00000
     12      -0.2089      0.00000
     13      -1.5385      0.00000
     14       0.7614      0.00000
     15       0.9164      0.00000
     16      -0.0076      0.00000

 k-point  75 :       0.2857    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0762      0.00000
      2       0.0258      0.00000
      3      -0.1143      0.00000
      4      -0.0958      0.00000
      5       0.0554      0.00000
      6       0.0377      0.00000
      7       0.9452      0.00000
      8      -0.1358      0.00000
      9      -0.2986      0.00000
     10      -0.2338      0.00000
     11       0.0138      0.00000
     12      -0.8613      0.00000
     13      -0.7144      0.00000
     14       0.5837      0.00000
     15       0.9819      0.00000
     16      -0.0200      0.00000

 k-point  76 :      -0.0000    0.1429    0.2857
  band No.  band energies     occupation 
      1       0.0767      0.00000
      2       0.0119      0.00000
      3       0.1416      0.00000
      4       0.0194      0.00000
      5      -0.0524      0.00000
      6      -0.0316      0.00000
      7      -0.9550      0.00000
      8      -0.3695      0.00000
      9       0.8164      0.00000
     10       0.2839      0.00000
     11      -0.1198      0.00000
     12       0.6077      0.00000
     13       1.1083      0.00000
     14      -0.6786      0.00000
     15      -0.9479      0.00000
     16      -0.0351      0.00000

 k-point  77 :      -0.1429    0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.0338      0.00000
      2      -0.0526      0.00000
      3      -0.4347      0.00000
      4       0.4576      0.00000
      5       0.0179      0.00000
      6      -0.0084      0.00000
      7       0.2440      0.00000
      8       0.3374      0.00000
      9      -0.2324      0.00000
     10      -0.7280      0.00000
     11       0.3138      0.00000
     12      -0.9489      0.00000
     13       0.7629      0.00000
     14       0.4168      0.00000
     15      -0.0806      0.00000
     16      -0.7418      0.00000

 k-point  78 :       0.1429    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0762      0.00000
      2       0.0573      0.00000
      3      -0.0928      0.00000
      4      -0.1502      0.00000
      5       0.0541      0.00000
      6       0.0398      0.00000
      7       0.9817      0.00000
      8      -0.8488      0.00000
      9       0.3753      0.00000
     10      -0.2370      0.00000
     11       0.0165      0.00000
     12      -0.5032      0.00000
     13      -1.1038      0.00000
     14       0.6669      0.00000
     15       0.9520      0.00000
     16      -0.0635      0.00000

 k-point  79 :       0.2857    0.0000    0.1429
  band No.  band energies     occupation 
      1       0.0351      0.00000
      2      -0.0086      0.00000
      3       0.3826      0.00000
      4      -0.3309      0.00000
      5      -0.0196      0.00000
      6       0.0003      0.00000
      7      -0.2698      0.00000
      8       0.5922      0.00000
      9      -0.6679      0.00000
     10       0.6819      0.00000
     11      -0.2098      0.00000
     12       0.8612      0.00000
     13      -0.7833      0.00000
     14      -0.4041      0.00000
     15       0.0772      0.00000
     16       0.8407      0.00000

 k-point  80 :       0.1429    0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.1613      0.00000
      2       0.3464      0.00000
      3       0.2492      0.00000
      4      -0.0755      0.00000
      5      -0.1454      0.00000
      6      -0.1202      0.00000
      7      -1.1934      0.00000
      8       0.4870      0.00000
      9      -0.3129      0.00000
     10       0.6051      0.00000
     11      -0.8514      0.00000
     12       1.5413      0.00000
     13       1.4612      0.00000
     14      -1.0581      0.00000
     15      -0.1580      0.00000
     16      -0.4088      0.00000

 k-point  81 :       0.4286    0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.1297      0.00000
      2      -0.3461      0.00000
      3      -0.5810      0.00000
      4       0.7990      0.00000
      5       0.0232      0.00000
      6      -0.0136      0.00000
      7       0.6137      0.00000
      8       1.0837      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       0.0117      0.00000
     15      -0.9705      0.00000
     16      -0.0448      0.00000

 k-point  82 :       0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.1604      0.00000
      2      -0.3462      0.00000
      3      -0.2491      0.00000
      4       0.0755      0.00000
      5       0.1454      0.00000
      6       0.1202      0.00000
      7       1.1938      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      -1.4608      0.00000
     14       1.0584      0.00000
     15       0.1584      0.00000
     16       0.4092      0.00000

 k-point  83 :       0.4286    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.1621      0.00000
      2      -0.4146      0.00000
      3      -0.2801      0.00000
      4       0.1518      0.00000
      5       0.1037      0.00000
      6       0.1906      0.00000
      7       1.1501      0.00000
      8      -1.1515      0.00000
      9       1.0419      0.00000
     10      -0.6093      0.00000
     11       0.4715      0.00000
     12      -1.8174      0.00000
     13      -0.7232      0.00000
     14       0.8081      0.00000
     15       0.9034      0.00000
     16      -0.1943      0.00000

 k-point  84 :      -0.0000    0.1429    0.4286
  band No.  band energies     occupation 
      1       0.1613      0.00000
      2       0.3329      0.00000
      3       0.2569      0.00000
      4      -0.0512      0.00000
      5      -0.0480      0.00000
      6      -0.2354      0.00000
      7      -1.1824      0.00000
      8       0.8051      0.00000
      9      -0.6462      0.00000
     10       0.5901      0.00000
     11      -0.6305      0.00000
     12       1.6721      0.00000
     13       1.1230      0.00000
     14      -0.9267      0.00000
     15      -0.9702      0.00000
     16       0.2739      0.00000

 k-point  85 :      -0.1429    0.2857   -0.1429
  band No.  band energies     occupation 
      1      -0.1281      0.00000
      2      -0.2185      0.00000
      3      -0.5831      0.00000
      4       0.6609      0.00000
      5      -0.0202      0.00000
      6       0.0357      0.00000
      7       0.6345      0.00000
      8       1.1037      0.00000
      9      -0.8183      0.00000
     10      -0.9187      0.00000
     11      -1.7247      0.00000
     12       1.2758      0.00000
     13       0.4347      0.00000
     14      -0.0037      0.00000
     15      -0.2078      0.00000
     16      -0.6919      0.00000

 k-point  86 :       0.2857    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.1620      0.00000
      2      -0.4608      0.00000
      3      -0.2691      0.00000
      4       0.2040      0.00000
      5       0.2182      0.00000
      6       0.0595      0.00000
      7       1.1620      0.00000
      8      -0.7825      0.00000
      9       0.6565      0.00000
     10      -0.6202      0.00000
     11       0.6733      0.00000
     12      -1.6437      0.00000
     13      -1.0928      0.00000
     14       0.9422      0.00000
     15      -0.3353      0.00000
     16       0.9165      0.00000

 k-point  87 :       0.4286    0.0000    0.1429
  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      -0.0232      0.00000
      6       0.0136      0.00000
      7      -0.6133      0.00000
      8      -1.0831      0.00000
      9       0.7676      0.00000
     10       0.9493      0.00000
     11       1.6835      0.00000
     12      -1.2665      0.00000
     13      -0.5017      0.00000
     14      -0.0113      0.00000
     15       0.9710      0.00000
     16       0.0450      0.00000

 k-point  88 :       0.1429    0.1429    0.5714
  band No.  band energies     occupation 
      1       0.1713      0.00000
      2       0.3582      0.00000
      3       0.2655      0.00000
      4       0.0900      0.00000
      5      -0.0607      0.00000
      6      -0.1815      0.00000
      7      -1.2854      0.00000
      8       0.4720      0.00000
      9      -0.4861      0.00000
     10       0.6597      0.00000
     11      -0.6894      0.00000
     12       1.9750      0.00000
     13       0.6644      0.00000
     14      -1.4115      0.00000
     15      -0.5842      0.00000
     16       0.7131      0.00000

 k-point  89 :      -0.4286   -0.5714   -0.4286
  band No.  band energies     occupation 
      1      -0.2105      0.00000
      2      -0.3922      0.00000
      3      -0.5607      0.00000
      4       0.0405      0.00000
      5      -0.0132      0.00000
      6       0.3455      0.00000
      7       1.3518      0.00000
      8       1.2356      0.00000
      9      -0.9808      0.00000
     10      -0.8502      0.00000
     11      -2.2651      0.00000
     12       1.6841      0.00000
     13      -0.6817      0.00000
     14       0.5154      0.00000
     15      -0.8837      0.00000
     16       1.4736      0.00000

 k-point  90 :       0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.1704      0.00000
      2      -0.3581      0.00000
      3      -0.2654      0.00000
      4      -0.0899      0.00000
      5       0.0606      0.00000
      6       0.1815      0.00000
      7       1.2857      0.00000
      8      -0.4713      0.00000
      9       0.4867      0.00000
     10      -0.6593      0.00000
     11       0.6897      0.00000
     12      -1.9747      0.00000
     13      -0.6639      0.00000
     14       1.4118      0.00000
     15       0.5846      0.00000
     16      -0.7128      0.00000

 k-point  91 :      -0.4286   -0.4286   -0.5714
  band No.  band energies     occupation 
      1      -0.1729      0.00000
      2      -0.4249      0.00000
      3      -0.2751      0.00000
      4      -0.0868      0.00000
      5       0.0614      0.00000
      6       0.2787      0.00000
      7       1.2335      0.00000
      8      -0.7920      0.00000
      9       0.8729      0.00000
     10      -0.6892      0.00000
     11       0.1548      0.00000
     12      -1.3577      0.00000
     13      -0.6543      0.00000
     14       0.7098      0.00000
     15       1.1838      0.00000
     16      -0.7620      0.00000

 k-point  92 :      -0.0000    0.1429   -0.4286
  band No.  band energies     occupation 
      1       0.1714      0.00000
      2       0.3543      0.00000
      3       0.2618      0.00000
      4       0.0714      0.00000
      5      -0.0549      0.00000
      6      -0.1695      0.00000
      7      -1.2764      0.00000
      8       0.6444      0.00000
      9      -0.6659      0.00000
     10       0.6578      0.00000
     11      -0.3986      0.00000
     12       1.6747      0.00000
     13       0.6725      0.00000
     14      -1.0236      0.00000
     15      -0.9117      0.00000
     16       0.7248      0.00000

 k-point  93 :      -0.1429   -0.5714   -0.1429
  band No.  band energies     occupation 
      1      -0.2082      0.00000
      2      -0.3009      0.00000
      3      -0.5579      0.00000
      4       0.0837      0.00000
      5      -0.0278      0.00000
      6       0.2133      0.00000
      7       1.3888      0.00000
      8       1.1993      0.00000
      9      -0.9950      0.00000
     10      -0.8208      0.00000
     11      -2.2803      0.00000
     12       1.6401      0.00000
     13      -0.7034      0.00000
     14       0.4325      0.00000
     15      -0.8249      0.00000
     16       1.5058      0.00000

 k-point  94 :       0.4286    0.5714    0.5714
  band No.  band energies     occupation 
      1      -0.1728      0.00000
      2      -0.4367      0.00000
      3      -0.2743      0.00000
      4      -0.1126      0.00000
      5       0.0672      0.00000
      6       0.3035      0.00000
      7       1.2394      0.00000
      8      -0.6053      0.00000
      9       0.6787      0.00000
     10      -0.6870      0.00000
     11       0.4195      0.00000
     12      -1.6357      0.00000
     13      -0.6500      0.00000
     14       1.1055      0.00000
     15       0.8537      0.00000
     16      -0.7570      0.00000

 k-point  95 :      -0.4286    0.0000    0.1429
  band No.  band energies     occupation 
      1       0.2114      0.00000
      2       0.3923      0.00000
      3       0.5607      0.00000
      4      -0.0404      0.00000
      5       0.0132      0.00000
      6      -0.3454      0.00000
      7      -1.3514      0.00000
      8      -1.2351      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       0.8842      0.00000
     16      -1.4733      0.00000

 k-point  96 :       0.1429    0.1429    0.4286
  band No.  band energies     occupation 
      1       0.0861      0.00000
      2       0.1941      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      -0.3078      0.00000
     10       0.5443      0.00000
     11      -0.7369      0.00000
     12       1.5512      0.00000
     13       0.2186      0.00000
     14      -0.9037      0.00000
     15       0.1019      0.00000
     16       0.0313      0.00000

 k-point  97 :      -0.2857   -0.4286   -0.2857
  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       0.2251      0.00000
      7       1.3509      0.00000
      8       0.9295      0.00000
      9      -1.0871      0.00000
     10      -0.6170      0.00000
     11      -2.1503      0.00000
     12       0.3271      0.00000
     13       0.2262      0.00000
     14      -0.5147      0.00000
     15       1.0194      0.00000
     16       0.8689      0.00000

 k-point  98 :       0.1429   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0852      0.00000
      2      -0.1939      0.00000
      3      -0.3384      0.00000
      4       0.4143      0.00000
      5       0.0368      0.00000
      6       0.0018      0.00000
      7       0.6401      0.00000
      8      -0.3382      0.00000
      9       0.3085      0.00000
     10      -0.5440      0.00000
     11       0.7373      0.00000
     12      -1.5509      0.00000
     13      -0.2182      0.00000
     14       0.9040      0.00000
     15      -0.1016      0.00000
     16      -0.0309      0.00000

 k-point  99 :      -0.2857   -0.2857   -0.4286
  band No.  band energies     occupation 
      1      -0.0865      0.00000
      2      -0.4722      0.00000
      3       0.0216      0.00000
      4       0.3189      0.00000
      5       0.0551      0.00000
      6       0.0001      0.00000
      7       0.6400      0.00000
      8      -0.5260      0.00000
      9       0.5087      0.00000
     10      -0.5188      0.00000
     11      -0.0744      0.00000
     12      -0.9175      0.00000
     13       0.0329      0.00000
     14       0.8404      0.00000
     15       0.0192      0.00000
     16      -0.2056      0.00000

 k-point 100 :      -0.0000    0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.0863      0.00000
      2       0.1492      0.00000
      3       0.2951      0.00000
      4      -0.3258      0.00000
      5      -0.0413      0.00000
      6       0.0003      0.00000
      7      -0.6503      0.00000
      8       0.4424      0.00000
      9      -0.4006      0.00000
     10       0.5274      0.00000
     11      -0.2938      0.00000
     12       0.0737      0.00000
     13       1.2533      0.00000
     14      -0.8986      0.00000
     15       0.0286      0.00000
     16       0.1288      0.00000

 k-point 101 :      -0.1429   -0.4286   -0.1429
  band No.  band energies     occupation 
      1      -0.1876      0.00000
      2      -0.3146      0.00000
      3      -0.4875      0.00000
      4       0.2835      0.00000
      5       0.0104      0.00000
      6       0.2223      0.00000
      7       1.3737      0.00000
      8       0.9045      0.00000
      9      -1.0963      0.00000
     10      -0.6112      0.00000
     11      -2.1533      0.00000
     12       1.6353      0.00000
     13      -1.1473      0.00000
     14      -0.4642      0.00000
     15       1.0459      0.00000
     16       0.8462      0.00000

 k-point 102 :      -0.4286   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.0864      0.00000
      2      -0.5436      0.00000
      3      -0.1594      0.00000
      4       0.5707      0.00000
      5       0.0515      0.00000
      6       0.0024      0.00000
      7       0.6280      0.00000
      8      -0.4167      0.00000
      9       0.4106      0.00000
     10      -0.5329      0.00000
     11       0.3161      0.00000
     12      -1.2079      0.00000
     13      -0.0719      0.00000
     14       0.8482      0.00000
     15      -0.0547      0.00000
     16      -0.1055      0.00000

 k-point 103 :      -0.2857    0.0000    0.1429
  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      -0.0205      0.00000
      6      -0.2250      0.00000
      7      -1.3504      0.00000
      8      -0.9290      0.00000
      9       1.0878      0.00000
     10       0.6175      0.00000
     11       2.1505      0.00000
     12      -0.3266      0.00000
     13      -0.2259      0.00000
     14       0.5151      0.00000
     15      -1.0192      0.00000
     16      -0.8686      0.00000

 k-point 104 :       0.1429   -0.0000   -0.1429
  band No.  band energies     occupation 
      1       0.1049      0.00000
      2      -0.3299      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       1.0718      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      -1.5548      0.00000
     16      -1.0386      0.00000

 k-point 105 :       0.1429    0.1429    0.2857
  band No.  band energies     occupation 
      1       0.0002      0.00000
      2       0.1995      0.00000
      3      -0.1610      0.00000
      4      -0.0485      0.00000
      5       0.0016      0.00000
      6       0.0057      0.00000
      7       0.0457      0.00000
      8      -0.1009      0.00000
      9       0.0428      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 106 :      -0.1429   -0.2857   -0.1429
  band No.  band energies     occupation 
      1      -0.1041      0.00000
      2       0.3301      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       0.0004      0.00000
      2       0.0001      0.00000
      3       0.0008      0.00000
      4      -0.0007      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       0.0002      0.00000
     16       0.0001      0.00000

 k-point 108 :       0.2857    0.2857   -0.1429
  band No.  band energies     occupation 
      1       0.0748      0.00000
      2       0.1064      0.00000
      3       0.0416      0.00000
      4       0.2304      0.00000
      5      -0.0573      0.00000
      6      -0.1580      0.00000
      7      -1.0000      0.00000
      8       0.6753      0.00000
      9      -0.0648      0.00000
     10       0.0408      0.00000
     11      -0.1343      0.00000
     12       0.6820      0.00000
     13       1.2984      0.00000
     14      -0.7811      0.00000
     15      -0.8496      0.00000
     16      -0.8616      0.00000

 k-point 109 :       0.4286    0.1429    0.4286
  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      -0.0016      0.00000
      7       0.1301      0.00000
      8       0.8054      0.00000
      9      -0.5670      0.00000
     10      -1.8241      0.00000
     11       1.3477      0.00000
     12      -0.2642      0.00000
     13       1.0772      0.00000
     14      -0.5737      0.00000
     15      -0.6333      0.00000
     16      -0.2423      0.00000

 k-point 110 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.0738      0.00000
      2      -0.1062      0.00000
      3      -0.0415      0.00000
      4      -0.2303      0.00000
      5       0.0573      0.00000
      6       0.1580      0.00000
      7       1.0003      0.00000
      8      -0.6747      0.00000
      9       0.0654      0.00000
     10      -0.0406      0.00000
     11       0.1346      0.00000
     12      -0.6815      0.00000
     13      -1.2980      0.00000
     14       0.7815      0.00000
     15       0.8501      0.00000
     16       0.8620      0.00000

 k-point 111 :       0.4286    0.4286    0.1429
  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       0.1229      0.00000
      6       0.1225      0.00000
      7       0.9538      0.00000
      8      -1.0170      0.00000
      9       0.4712      0.00000
     10      -0.1763      0.00000
     11       0.2560      0.00000
     12      -0.9132      0.00000
     13      -0.9250      0.00000
     14       0.5298      0.00000
     15       0.8935      0.00000
     16       0.8701      0.00000

 k-point 112 :      -0.0000    0.2857    0.4286
  band No.  band energies     occupation 
      1       0.0747      0.00000
      2       0.0982      0.00000
      3       0.1247      0.00000
      4       0.1824      0.00000
      5      -0.0217      0.00000
      6      -0.2188      0.00000
      7      -0.9846      0.00000
      8       0.8469      0.00000
      9      -0.2612      0.00000
     10       0.1007      0.00000
     11      -0.2115      0.00000
     12       0.8536      0.00000
     13       1.1223      0.00000
     14      -0.6643      0.00000
     15      -0.9021      0.00000
     16      -0.9118      0.00000

 k-point 113 :      -0.2857    0.1429   -0.2857
  band No.  band energies     occupation 
      1      -0.0395      0.00000
      2      -0.1272      0.00000
      3      -0.6344      0.00000
      4       0.6758      0.00000
      5      -0.0071      0.00000
      6       0.0442      0.00000
      7       0.1383      0.00000
      8       0.8041      0.00000
      9      -0.5722      0.00000
     10      -1.8101      0.00000
     11       1.3787      0.00000
     12      -0.3556      0.00000
     13       1.0457      0.00000
     14      -0.5619      0.00000
     15      -0.5755      0.00000
     16      -0.1513      0.00000

 k-point 114 :       0.1429    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0744      0.00000
      2      -0.1085      0.00000
      3      -0.1378      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       0.2643      0.00000
     10      -0.1143      0.00000
     11       0.1806      0.00000
     12      -0.7608      0.00000
     13      -1.0908      0.00000
     14       0.6526      0.00000
     15       0.8444      0.00000
     16       0.8204      0.00000

 k-point 115 :       0.4286    0.0000    0.2857
  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       0.5676      0.00000
     10       1.8243      0.00000
     11      -1.3473      0.00000
     12       0.2646      0.00000
     13      -1.0768      0.00000
     14       0.5743      0.00000
     15       0.6338      0.00000
     16       0.2427      0.00000

 k-point 116 :       0.2857    0.2857    0.7143
  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      -0.0461      0.00000
      6      -0.0647      0.00000
      7      -1.1850      0.00000
      8       0.6663      0.00000
      9      -0.1083      0.00000
     10       0.0529      0.00000
     11      -0.2355      0.00000
     12       0.9421      0.00000
     13       1.2035      0.00000
     14      -1.0367      0.00000
     15      -0.5995      0.00000
     16      -0.6198      0.00000

 k-point 117 :      -0.4286   -0.7143   -0.4286
  band No.  band energies     occupation 
      1      -0.1372      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       0.9857      0.00000
      9      -0.7271      0.00000
     10      -1.9186      0.00000
     11       0.2429      0.00000
     12      -0.1265      0.00000
     13       1.7269      0.00000
     14      -0.3391      0.00000
     15      -1.1329      0.00000
     16       0.4891      0.00000

 k-point 118 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.0794      0.00000
      2      -0.1570      0.00000
      3      -0.0615      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      -0.0526      0.00000
     11       0.2360      0.00000
     12      -0.9416      0.00000
     13      -1.2032      0.00000
     14       1.0370      0.00000
     15       0.6000      0.00000
     16       0.6203      0.00000

 k-point 119 :      -0.4286   -0.4286   -0.7143
  band No.  band energies     occupation 
      1      -0.0810      0.00000
      2      -0.1221      0.00000
      3      -0.2118      0.00000
      4      -0.1320      0.00000
      5       0.0180      0.00000
      6       0.1222      0.00000
      7       1.1252      0.00000
      8      -0.9161      0.00000
      9       0.4339      0.00000
     10      -0.2362      0.00000
     11       0.3279      0.00000
     12      -1.0626      0.00000
     13      -0.8593      0.00000
     14       0.7119      0.00000
     15       0.7327      0.00000
     16       0.5412      0.00000

 k-point 120 :      -0.0000    0.2857   -0.4286
  band No.  band energies     occupation 
      1       0.0807      0.00000
      2       0.1292      0.00000
      3       0.1294      0.00000
      4       0.1951      0.00000
      5      -0.0279      0.00000
      6      -0.0732      0.00000
      7      -1.1772      0.00000
      8       0.8077      0.00000
      9      -0.2674      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 121 :      -0.2857   -0.7143   -0.2857
  band No.  band energies     occupation 
      1      -0.1363      0.00000
      2      -0.3492      0.00000
      3      -0.6533      0.00000
      4       0.4668      0.00000
      5       0.0002      0.00000
      6       0.0908      0.00000
      7       0.9559      0.00000
      8       0.9524      0.00000
      9      -0.7301      0.00000
     10      -1.9010      0.00000
     11       0.2778      0.00000
     12      -0.2140      0.00000
     13       1.6701      0.00000
     14      -0.3440      0.00000
     15      -1.0611      0.00000
     16       0.5660      0.00000

 k-point 122 :       0.2857    0.5714    0.5714
  band No.  band energies     occupation 
      1      -0.0806      0.00000
      2      -0.1542      0.00000
      3      -0.1403      0.00000
      4      -0.1962      0.00000
      5       0.0385      0.00000
      6       0.1140      0.00000
      7       1.1360      0.00000
      8      -0.7737      0.00000
      9       0.2710      0.00000
     10      -0.1524      0.00000
     11       0.2661      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 123 :      -0.4286    0.0000    0.2857
  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       0.1269      0.00000
     13      -1.7266      0.00000
     14       0.3395      0.00000
     15       1.1334      0.00000
     16      -0.4886      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       0.6246      0.00000
      4       0.0965      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      -0.0004      0.00000
      2       0.0254      0.00000
      3      -0.0424      0.00000
      4       0.0646      0.00000
      5       0.0029      0.00000
      6      -0.0294      0.00000
      7       0.0018      0.00000
      8      -0.1165      0.00000
      9       0.1194      0.00000
     10      -0.0665      0.00000
     11      -0.0467      0.00000
     12      -0.0717      0.00000
     13       0.2915      0.00000
     14      -0.1803      0.00000
     15       0.0938      0.00000
     16       0.0075      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      -1.5547      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       0.0003      0.00000
     13       0.0005      0.00000
     14      -0.0001      0.00000
     15       0.0002      0.00000
     16      -0.0196      0.00000

 k-point 128 :       0.4286   -0.0000   -0.4286
  band No.  band energies     occupation 
      1       0.0426      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       0.5088      0.00000
     10       1.7518      0.00000
     11      -1.3028      0.00000
     12      -0.3798      0.00000
     13      -1.7017      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       0.0002      0.00000
      2       0.0022      0.00000
      3      -0.0975      0.00000
      4       0.1000      0.00000
      5      -0.0038      0.00000
      6       0.0090      0.00000
      7       0.0102      0.00000
      8      -0.1873      0.00000
      9       0.1843      0.00000
     10      -0.0893      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 130 :      -0.4286   -0.8571   -0.4286
  band No.  band energies     occupation 
      1      -0.0417      0.00000
      2      -0.1617      0.00000
      3      -0.7230      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       1.5151      0.00000

 k-point 131 :       0.2857    0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1538      0.00000
      2       0.2305      0.00000
      3       0.3692      0.00000
      4      -0.0506      0.00000
      5      -0.1051      0.00000
      6      -0.1791      0.00000
      7      -1.5754      0.00000
      8      -0.4959      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       0.0004      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       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0002      0.00000
     14       0.0002      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       0.0009      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      -0.0121      0.00000
      8       0.1024      0.00000
      9      -0.0925      0.00000
     10      -0.1169      0.00000
     11       0.2061      0.00000
     12      -0.0762      0.00000
     13      -0.0725      0.00000
     14       0.0279      0.00000
     15       0.0149      0.00000
     16       0.0352      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       1.2339      0.00000
     10       0.0017      0.00000
     11       0.0197      0.00000
     12       2.2521      0.00000
     13      -0.5785      0.00000
     14       0.4803      0.00000
     15      -1.8168      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      -0.2303      0.00000
      3      -0.3691      0.00000
      4       0.0508      0.00000
      5       0.1051      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      -0.4678      0.00000
     15       1.8145      0.00000
     16       1.8282      0.00000

 k-point 136 :      -0.1429    0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.0004      0.00000
      2       0.0001      0.00000
      3       0.0001      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       0.0001      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 137 :      -0.2857    0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.0009      0.00000
      2      -0.0045      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       0.2062      0.00000
     12      -0.0753      0.00000
     13      -0.0731      0.00000
     14       0.0282      0.00000
     15       0.0148      0.00000
     16       0.0352      0.00000

 k-point 138 :       0.1429    0.2857    0.4286
  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      -0.0015      0.00000
      6      -0.0007      0.00000
      7       0.0125      0.00000
      8      -0.1018      0.00000
      9       0.0932      0.00000
     10       0.1173      0.00000
     11      -0.2058      0.00000
     12       0.0765      0.00000
     13       0.0728      0.00000
     14      -0.0276      0.00000
     15      -0.0145      0.00000
     16      -0.0349      0.00000

 k-point 139 :       0.2857    0.1429    0.7143
  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      -0.5904      0.00000
      9       0.9769      0.00000
     10       0.2967      0.00000
     11       0.6958      0.00000
     12       1.0095      0.00000
     13       0.0268      0.00000
     14      -0.7165      0.00000
     15      -0.6419      0.00000
     16      -0.6663      0.00000

 k-point 140 :      -0.4286   -0.7143   -0.5714
  band No.  band energies     occupation 
      1      -0.0951      0.00000
      2      -0.2209      0.00000
      3      -0.4344      0.00000
      4       0.3226      0.00000
      5      -0.0187      0.00000
      6       0.1640      0.00000
      7       0.6381      0.00000
      8       0.2539      0.00000
      9      -0.2471      0.00000
     10      -0.6973      0.00000
     11      -0.8820      0.00000
     12       0.6552      0.00000
     13       0.5082      0.00000
     14      -0.1939      0.00000
     15       0.4424      0.00000
     16      -0.9995      0.00000

 k-point 141 :       0.1429    0.5714   -0.1429
  band No.  band energies     occupation 
      1      -0.0784      0.00000
      2      -0.3022      0.00000
      3       0.0865      0.00000
      4      -0.2306      0.00000
      5       0.0221      0.00000
      6       0.1868      0.00000
      7       1.0693      0.00000
      8      -1.2797      0.00000
      9       0.7760      0.00000
     10      -0.7897      0.00000
     11       1.3611      0.00000
     12      -0.8235      0.00000
     13      -1.7569      0.00000
     14       0.4347      0.00000
     15       1.1008      0.00000
     16       1.1233      0.00000

 k-point 142 :       0.4286   -0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.1701      0.00000
      2      -0.2144      0.00000
      3      -0.6229      0.00000
      4      -0.1379      0.00000
      5       0.0907      0.00000
      6       0.3913      0.00000
      7       1.4540      0.00000
      8       0.6826      0.00000
      9      -0.9933      0.00000
     10      -0.3376      0.00000
     11      -0.7529      0.00000
     12      -0.9641      0.00000
     13       0.2065      0.00000
     14       0.4336      0.00000
     15       0.7217      0.00000
     16       0.6263      0.00000

 k-point 143 :      -0.1429    0.1429   -0.4286
  band No.  band energies     occupation 
      1       0.0951      0.00000
      2       0.1450      0.00000
      3       0.3986      0.00000
      4      -0.2582      0.00000
      5       0.0281      0.00000
      6      -0.1144      0.00000
      7      -0.6766      0.00000
      8      -0.3285      0.00000
      9       0.3602      0.00000
     10       0.6292      0.00000
     11       0.9095      0.00000
     12      -0.6199      0.00000
     13      -0.5418      0.00000
     14       0.3316      0.00000
     15      -0.4658      0.00000
     16       0.8257      0.00000

 k-point 144 :      -0.2857    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0809      0.00000
      2       0.2820      0.00000
      3      -0.0339      0.00000
      4       0.1733      0.00000
      5      -0.0296      0.00000
      6      -0.1934      0.00000
      7      -1.0139      0.00000
      8       1.4087      0.00000
      9      -0.9489      0.00000
     10       0.8427      0.00000
     11      -1.2649      0.00000
     12       0.6616      0.00000
     13       1.6188      0.00000
     14      -0.3318      0.00000
     15      -1.0639      0.00000
     16      -1.1246      0.00000

 k-point 145 :      -0.1429    0.1429   -0.5714
  band No.  band energies     occupation 
      1       0.1699      0.00000
      2       0.2107      0.00000
      3       0.5480      0.00000
      4       0.1653      0.00000
      5      -0.0971      0.00000
      6      -0.3205      0.00000
      7      -1.5073      0.00000
      8      -0.6693      0.00000
      9       1.0378      0.00000
     10       0.2807      0.00000
     11       0.7446      0.00000
     12       1.0007      0.00000
     13      -0.1048      0.00000
     14      -0.5079      0.00000
     15      -0.6894      0.00000
     16      -0.7376      0.00000

 k-point 146 :      -0.2857   -0.7143   -0.1429
  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       0.6855      0.00000
      8       0.3446      0.00000
      9      -0.3789      0.00000
     10      -0.6385      0.00000
     11      -0.8392      0.00000
     12       0.5494      0.00000
     13       0.4584      0.00000
     14      -0.2117      0.00000
     15       0.4733      0.00000
     16      -0.9175      0.00000

 k-point 147 :       0.4286    0.5714    0.7143
  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       0.2447      0.00000
      7       1.0072      0.00000
      8      -1.3037      0.00000
      9       0.8604      0.00000
     10      -0.8375      0.00000
     11       1.2862      0.00000
     12      -0.7218      0.00000
     13      -1.5653      0.00000
     14       0.2342      0.00000
     15       1.1243      0.00000
     16       1.1015      0.00000

 k-point 148 :       0.2857    0.4286    0.5714
  band No.  band energies     occupation 
      1      -0.0800      0.00000
      2      -0.2819      0.00000
      3       0.0339      0.00000
      4      -0.1732      0.00000
      5       0.0297      0.00000
      6       0.1935      0.00000
      7       1.0143      0.00000
      8      -1.4081      0.00000
      9       0.9495      0.00000
     10      -0.8422      0.00000
     11       1.2652      0.00000
     12      -0.6612      0.00000
     13      -1.6184      0.00000
     14       0.3321      0.00000
     15       1.0643      0.00000
     16       1.1250      0.00000

 k-point 149 :      -0.4286   -0.1429   -0.8571
  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      -0.0907      0.00000
      6      -0.3913      0.00000
      7      -1.4535      0.00000
      8      -0.6821      0.00000
      9       0.9939      0.00000
     10       0.3381      0.00000
     11       0.7532      0.00000
     12       0.9645      0.00000
     13      -0.2062      0.00000
     14      -0.4332      0.00000
     15      -0.7212      0.00000
     16      -0.6259      0.00000

 k-point 150 :       0.1429   -0.2857    0.2857
  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      -0.3594      0.00000
     10      -0.6289      0.00000
     11      -0.9092      0.00000
     12       0.6203      0.00000
     13       0.5421      0.00000
     14      -0.3313      0.00000
     15       0.4661      0.00000
     16      -0.8253      0.00000

 k-point 151 :       0.4286    0.8571    0.1429
  band No.  band energies     occupation 
      1       0.0963      0.00000
      2       0.1768      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      -0.2149      0.00000
      9       0.2053      0.00000
     10       0.6913      0.00000
     11       0.9357      0.00000
     12      -0.7106      0.00000
     13      -0.5971      0.00000
     14       0.3146      0.00000
     15      -0.4365      0.00000
     16       0.9162      0.00000

 k-point 152 :      -0.1429   -0.2857    0.2857
  band No.  band energies     occupation 
      1       0.0795      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      -0.8758      0.00000
     10       0.7967      0.00000
     11      -1.3432      0.00000
     12       0.7669      0.00000
     13       1.7993      0.00000
     14      -0.5179      0.00000
     15      -1.0445      0.00000
     16      -1.1416      0.00000

 k-point 153 :      -0.2857   -0.5714   -0.4286
  band No.  band energies     occupation 
      1      -0.1699      0.00000
      2      -0.2923      0.00000
      3      -0.5746      0.00000
      4      -0.1042      0.00000
      5       0.1063      0.00000
      6       0.3700      0.00000
      7       1.4689      0.00000
      8       0.5961      0.00000
      9      -0.9260      0.00000
     10      -0.3487      0.00000
     11      -0.7171      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 154 :       0.4286   -0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.0960      0.00000
      2       0.2210      0.00000
      3       0.4344      0.00000
      4      -0.3225      0.00000
      5       0.0187      0.00000
      6      -0.1639      0.00000
      7      -0.6377      0.00000
      8      -0.2533      0.00000
      9       0.2477      0.00000
     10       0.6977      0.00000
     11       0.8823      0.00000
     12      -0.6549      0.00000
     13      -0.5077      0.00000
     14       0.1943      0.00000
     15      -0.4420      0.00000
     16       1.0000      0.00000

 k-point 155 :      -0.2857    0.4286   -0.1429
  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       0.2998      0.00000
      7       1.5212      0.00000
      8       0.5910      0.00000
      9      -0.9764      0.00000
     10      -0.2963      0.00000
     11      -0.6955      0.00000
     12      -1.0092      0.00000
     13      -0.0262      0.00000
     14       0.7168      0.00000
     15       0.6423      0.00000
     16       0.6667      0.00000

 k-point 156 :      -0.1429   -0.2857    0.4286
  band No.  band energies     occupation 
      1       0.0794      0.00000
      2       0.3023      0.00000
      3      -0.0864      0.00000
      4       0.2305      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      -1.3607      0.00000
     12       0.8239      0.00000
     13       1.7573      0.00000
     14      -0.4343      0.00000
     15      -1.1005      0.00000
     16      -1.1229      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      -0.1701      0.00000
     15      -0.4551      0.00000
     16      -1.1120      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       0.0001      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       0.0008      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      -0.1472      0.00000
     15       0.1414      0.00000
     16       0.0564      0.00000

 k-point 160 :       0.1429   -0.2857    0.5714
  band No.  band energies     occupation 
      1       0.0793      0.00000
      2       0.0848      0.00000
      3       0.3206      0.00000
      4       0.1162      0.00000
      5      -0.0596      0.00000
      6      -0.1610      0.00000
      7      -1.0264      0.00000
      8      -0.4883      0.00000
      9       1.0058      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      -0.0706      0.00000
      5       0.0589      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       0.0001      0.00000
      3       0.0001      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       0.0001      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       0.0002      0.00000

 k-point 163 :      -0.4286   -0.8571   -0.2857
  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      -0.0073      0.00000
      6       0.0043      0.00000
      7       0.0157      0.00000
      8       0.1289      0.00000
      9      -0.1348      0.00000
     10      -0.0220      0.00000
     11       0.0501      0.00000
     12      -0.0509      0.00000
     13       0.0856      0.00000
     14      -0.1473      0.00000
     15       0.1413      0.00000
     16       0.0560      0.00000

 k-point 164 :       0.1429    0.4286   -0.4286
  band No.  band energies     occupation 
      1       0.0002      0.00000
      2      -0.0009      0.00000
      3      -0.0351      0.00000
      4       0.0471      0.00000
      5       0.0076      0.00000
      6      -0.0042      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      -0.0849      0.00000
     14       0.1476      0.00000
     15      -0.1410      0.00000
     16      -0.0559      0.00000

 k-point 165 :       0.4286    0.2857    0.7143
  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       0.0152      0.00000
      7      -0.0006      0.00000
      8      -0.1622      0.00000
      9       0.1533      0.00000
     10      -0.1028      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

 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      -0.5496      0.00000
      4       0.2844      0.00000
      5       0.0086      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      -0.5265      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       0.0001      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       0.0001      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       0.0231      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       0.0970      0.00000
      2       0.1896      0.00000
      3       0.5497      0.00000
      4      -0.2844      0.00000
      5      -0.0086      0.00000
      6      -0.0229      0.00000
      7      -0.9070      0.00000
      8      -0.9155      0.00000
      9       0.9849      0.00000
     10       1.4157      0.00000
     11      -0.3901      0.00000
     12       0.5188      0.00000
     13      -1.3592      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       0.0001      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 171 :       0.2857    0.4286    0.7143
  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      -0.1033      0.00000
     11       0.0652      0.00000
     12       0.1171      0.00000
     13      -0.0796      0.00000
     14       0.0167      0.00000
     15      -0.0399      0.00000
     16      -0.0229      0.00000

 k-point 172 :       0.4286   -0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0009      0.00000
      2      -0.0115      0.00000
      3       0.0564      0.00000
      4      -0.0933      0.00000
      5       0.0385      0.00000
      6      -0.0151      0.00000
      7       0.0010      0.00000
      8       0.1627      0.00000
      9      -0.1527      0.00000
     10       0.1031      0.00000
     11      -0.0643      0.00000
     12      -0.1168      0.00000
     13       0.0798      0.00000
     14      -0.0160      0.00000
     15       0.0404      0.00000
     16       0.0229      0.00000


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


    FORLOC:  cpu time      0.0026: real time      0.0026
    FORNL :  cpu time      0.0908: real time      0.0908
    STRESS:  cpu time      1.2870: real time      1.2871
    FORCOR:  cpu time      0.0327: real time      0.0327
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0026: real time      0.0026
    FORNL :  cpu time      0.0746: real time      0.0746
    STRESS:  cpu time      1.2886: real time      1.2886
    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      1.2881: real time      1.2882
    FORCOR:  cpu time      0.0325: real time      0.0325
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0744: real time      0.0744
    STRESS:  cpu time      1.2888: real time      1.2889
    FORCOR:  cpu time      0.0329: real time      0.0329
    OFIELD:  cpu time      0.0002: real time      0.0002

 INTERNAL STRAIN TENSOR  FOR ION    1  DIRECTION 2   (eV/Angst):
 -----------------------------------------------------------------------------
     0.01628 -0.55371 -4.61492
    -1.05246 -0.01683  0.01328
    -4.75988  0.01326  0.00878


 POSITION                   FORCE-CONSTANT FOR ION    1 DIRECTION 2 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      1.32250      1.36250      1.36250         0.000122     -5.372630     -0.847833
      0.00000      0.00000      0.00000        -0.000122      5.372630      0.847833
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


 BORN EFFECTIVE CHARGE FOR ION    1 DIRECTION 2 :   0.000  -2.080   0.001
                   rigid augmentation           :   0.000   0.815  -0.000
                   ionic contribution           :   0.000   6.000  -0.000
                   Berry contribution           :   0.000  -8.895   0.001


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


 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      0.6625: real time      0.6625
    HAMIL1:  cpu time      0.3070: real time      0.3070
    LRDIAG:  cpu time      0.0375: real time      0.0375
    LRDIIS:  cpu time      1.0443: real time      1.0444
    LRDIAG:  cpu time      0.0375: real time      0.0375
    --------------------------------------------
      LOOP:  cpu time      2.0896: real time      2.0898

 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 =        -0.20300447
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21132116 eV

  energy without entropy =       -0.21132116


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


   POT+DIJ:  cpu time      0.6604: real time      0.6604
    HAMIL1:  cpu time      0.3003: real time      0.3003
    LRDIAG:  cpu time      0.0374: real time      0.0374
    LRDIIS:  cpu time      1.1545: real time      1.1546
    LRDIAG:  cpu time      0.0374: real time      0.0374
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3973: real time      2.3976

 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 =        -0.20149654
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20981323 eV

  energy without entropy =       -0.20981323


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


   POT+DIJ:  cpu time      0.6606: real time      0.6607
    HAMIL1:  cpu time      0.3003: real time      0.3003
    LRDIAG:  cpu time      0.0376: real time      0.0377
    LRDIIS:  cpu time      1.3383: real time      1.3383
    LRDIAG:  cpu time      0.0375: real time      0.0375
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.5810: real time      2.5812

 Broyden mixing:
  rms(total) = 0.32367E+00    rms(broyden)= 0.32366E+00
  rms(prec ) = 0.41932E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4187
  2.4187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00794613
  -V(xc)+E(xc)   XCENC  =         0.00005611
  PAW double counting   =         0.00038701       -0.00038744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.20162477
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20951523 eV

  energy without entropy =       -0.20951523


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


   POT+DIJ:  cpu time      0.6604: real time      0.6604
    HAMIL1:  cpu time      0.3004: real time      0.3004
    LRDIAG:  cpu time      0.0376: real time      0.0376
    LRDIIS:  cpu time      1.3172: real time      1.3172
    LRDIAG:  cpu time      0.0375: real time      0.0375
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.5603: real time      2.5604

 Broyden mixing:
  rms(total) = 0.19822E-01    rms(broyden)= 0.19816E-01
  rms(prec ) = 0.38312E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7281
  0.9301  2.5262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00735340
  -V(xc)+E(xc)   XCENC  =         0.00005078
  PAW double counting   =         0.00213387       -0.00213475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.20180211
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20910561 eV

  energy without entropy =       -0.20910561


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


   POT+DIJ:  cpu time      0.6605: real time      0.6606
    HAMIL1:  cpu time      0.3011: real time      0.3011
    LRDIAG:  cpu time      0.0374: real time      0.0374
    LRDIIS:  cpu time      1.3293: real time      1.3293
    LRDIAG:  cpu time      0.0376: real time      0.0376
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.5730: real time      2.5732

 Broyden mixing:
  rms(total) = 0.86575E-02    rms(broyden)= 0.86570E-02
  rms(prec ) = 0.17983E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7692
  2.5738  0.9717  1.7623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00732349
  -V(xc)+E(xc)   XCENC  =         0.00005048
  PAW double counting   =         0.00229227       -0.00229294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.20181121
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20908489 eV

  energy without entropy =       -0.20908489


----------------------------------------- Iteration    7(   6)  ---------------------------------------


   POT+DIJ:  cpu time      0.6609: real time      0.6609
    HAMIL1:  cpu time      0.3011: real time      0.3012
    LRDIAG:  cpu time      0.0373: real time      0.0373
    LRDIIS:  cpu time      1.3290: real time      1.3290
    LRDIAG:  cpu time      0.0477: real time      0.0477
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.5858: real time      2.5860

 Broyden mixing:
  rms(total) = 0.30453E-02    rms(broyden)= 0.30452E-02
  rms(prec ) = 0.53555E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7091
  2.5317  2.3754  1.0218  0.9076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00732124
  -V(xc)+E(xc)   XCENC  =         0.00005043
  PAW double counting   =         0.00233036       -0.00233079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.20181189
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20908313 eV

  energy without entropy =       -0.20908313


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


   POT+DIJ:  cpu time      0.6648: real time      0.6648
    HAMIL1:  cpu time      0.3089: real time      0.3089
    LRDIAG:  cpu time      0.0374: real time      0.0374
    LRDIIS:  cpu time      1.3753: real time      1.3754
    LRDIAG:  cpu time      0.0374: real time      0.0374
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.6306: real time      2.6308

 Broyden mixing:
  rms(total) = 0.10831E-02    rms(broyden)= 0.10831E-02
  rms(prec ) = 0.22750E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7783
  2.7943  2.5321  1.6163  0.8938  1.0549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00732179
  -V(xc)+E(xc)   XCENC  =         0.00005043
  PAW double counting   =         0.00231986       -0.00232024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.20181195
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20908370 eV

  energy without entropy =       -0.20908370

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0755      0.00000
      2      -0.8212      0.00000
      3      -0.1388      0.00000
      4       0.5389      0.00000
      5      -0.1477      0.00000
      6      -0.1277      0.00000
      7      -1.0438      0.00000
      8       0.1073     -0.00000
      9       0.7365     -0.00000
     10       0.0482      0.00000
     11      -0.2888      0.00000
     12      -0.0525      0.00000
     13       0.7374      0.00000
     14      -0.3056      0.00000
     15      -0.0085      0.00000
     16      -0.0111      0.00000

 k-point   2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0467      0.00000
      2      -0.8105      0.00000
      3      -0.0850      0.00000
      4       0.5272      0.00000
      5      -0.1484      0.00000
      6      -0.1547      0.00000
      7      -0.7154      0.00000
      8      -0.5344      0.00000
      9       0.8012      0.00000
     10       0.2317      0.00000
     11       0.2692      0.00000
     12      -0.5174      0.00000
     13       1.1125      0.00000
     14      -0.5321      0.00000
     15      -0.3123      0.00000
     16      -0.3016      0.00000

 k-point   3 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.1066      0.00000
      2      -0.8181      0.00000
      3      -0.1217      0.00000
      4       0.4620      0.00000
      5      -0.1417      0.00000
      6      -0.1058      0.00000
      7       0.6138      0.00000
      8      -1.0492      0.00000
      9       0.6104      0.00000
     10      -0.1701      0.00000
     11      -0.4035      0.00000
     12      -0.7365      0.00000
     13       0.8844      0.00000
     14       0.2503      0.00000
     15       0.3661      0.00000
     16       0.0816      0.00000

 k-point   4 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0343      0.00000
      2      -0.8740      0.00000
      3       0.1405      0.00000
      4       0.4737      0.00000
      5      -0.2015      0.00000
      6      -0.1459      0.00000
      7      -0.8439      0.00000
      8      -1.0929      0.00000
      9       0.9420      0.00000
     10       0.7019      0.00000
     11      -1.1864      0.00000
     12       1.8783      0.00000
     13       0.9618      0.00000
     14      -1.5861      0.00000
     15       0.1282      0.00000
     16       0.1576      0.00000

 k-point   5 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.1935      0.00000
      2      -0.7900      0.00000
      3      -0.3743      0.00000
      4       0.5592      0.00000
      5      -0.1484      0.00000
      6      -0.0553      0.00000
      7       0.8017      0.00000
      8      -1.0806      0.00000
      9       1.1653      0.00000
     10      -0.6495      0.00000
     11      -2.5264      0.00000
     12       1.3630      0.00000
     13      -0.1533      0.00000
     14      -0.1229      0.00000
     15       1.3985      0.00000
     16      -0.2810      0.00000

 k-point   6 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.1239      0.00000
      2       0.0034      0.00000
      3       0.3967      0.00000
      4      -0.5733      0.00000
      5      -0.1955      0.00000
      6      -0.1078      0.00000
      7      -1.0176      0.00000
      8      -1.4973      0.00000
      9       1.0536      0.00000
     10       0.8964      0.00000
     11      -1.5898      0.00000
     12       3.1460      0.00000
     13       0.4505      0.00000
     14      -0.3466      0.00000
     15      -1.4824      0.00000
     16       0.9044      0.00000

 k-point   7 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.2889      0.00000
      2      -0.7384      0.00000
      3      -0.4031      0.00000
      4       0.2406      0.00000
      5      -0.1818      0.00000
      6       0.0347      0.00000
      7       1.1012      0.00000
      8      -1.1178      0.00000
      9       1.5697      0.00000
     10      -0.8655      0.00000
     11      -3.0188      0.00000
     12       1.6503      0.00000
     13      -0.5642      0.00000
     14      -0.0498      0.00000
     15      -0.8789      0.00000
     16       1.5959      0.00000

 k-point   8 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0745      0.00000
      2      -0.5699      0.00000
      3      -0.1226      0.00000
      4       0.2658      0.00000
      5      -0.1386      0.00000
      6      -0.1348      0.00000
      7      -0.2317      0.00000
      8       0.0023      0.00000
      9       0.1176      0.00000
     10       0.0002      0.00000
     11       0.0466      0.00000
     12      -0.1101      0.00000
     13       0.3170      0.00000
     14       0.0133      0.00000
     15      -0.0433      0.00000
     16      -0.2019      0.00000

 k-point   9 :       0.0000    0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0823      0.00000
      2      -0.1297      0.00000
      3      -0.8339      0.00000
      4       0.5408      0.00000
      5      -0.1268      0.00000
      6      -0.1482      0.00000
      7       0.0995      0.00000
      8      -0.8775      0.00000
      9       0.6525      0.00000
     10       0.0357      0.00000
     11      -0.0310      0.00000
     12      -0.3291      0.00000
     13       0.6824      0.00000
     14      -0.1105      0.00000
     15      -0.0099      0.00000
     16      -0.1130      0.00000

 k-point  10 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0025      0.00000
      2      -0.4716      0.00000
      3       0.1060      0.00000
      4       0.0982      0.00000
      5      -0.1830      0.00000
      6      -0.1714      0.00000
      7      -1.0430      0.00000
      8      -0.6030      0.00000
      9       1.0916      0.00000
     10       0.2456      0.00000
     11      -0.0935      0.00000
     12       0.3711      0.00000
     13       1.4488      0.00000
     14      -0.6178      0.00000
     15      -0.9495      0.00000
     16      -0.1215      0.00000

 k-point  11 :       0.0000    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.1240      0.00000
      2      -0.1737      0.00000
      3      -0.8303      0.00000
      4       0.5414      0.00000
      5      -0.1082      0.00000
      6      -0.1527      0.00000
      7       0.3045      0.00000
      8      -0.8190      0.00000
      9       0.8059      0.00000
     10      -0.6926      0.00000
     11       0.2118      0.00000
     12      -0.7917      0.00000
     13       0.9157      0.00000
     14       0.3261      0.00000
     15      -0.0857      0.00000
     16      -0.8816      0.00000

 k-point  12 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
      1      -0.1519      0.00000
      2      -0.4420      0.00000
      3      -0.2685      0.00000
      4       0.0930      0.00000
      5      -0.0799      0.00000
      6      -0.0997      0.00000
      7       0.8995      0.00000
      8      -1.1671      0.00000
      9       0.7193      0.00000
     10      -0.2751      0.00000
     11       0.0560      0.00000
     12      -0.8633      0.00000
     13      -0.6266      0.00000
     14       0.7138      0.00000
     15       0.9461      0.00000
     16      -0.1662      0.00000

 k-point  13 :       0.1429   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.0545      0.00000
      2      -0.1864      0.00000
      3      -0.7240      0.00000
      4       0.5178      0.00000
      5      -0.1452      0.00000
      6      -0.1436      0.00000
      7      -0.2198      0.00000
      8      -0.8518      0.00000
      9       0.6738      0.00000
     10       0.7217      0.00000
     11      -0.3215      0.00000
     12       1.0747      0.00000
     13      -0.6913      0.00000
     14      -0.4892      0.00000
     15       0.0710      0.00000
     16       0.7158      0.00000

 k-point  14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0857      0.00000
      2       0.0376      0.00000
      3       0.1360      0.00000
      4      -0.1454      0.00000
      5      -0.3845      0.00000
      6      -0.1433      0.00000
      7      -1.1668      0.00000
      8       0.3475      0.00000
      9      -0.1746      0.00000
     10       0.5816      0.00000
     11      -0.8224      0.00000
     12       1.4381      0.00000
     13       1.5586      0.00000
     14      -0.9247      0.00000
     15      -0.9643      0.00000
     16       0.2540      0.00000

 k-point  15 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.2231      0.00000
      2      -0.3986      0.00000
      3      -0.7846      0.00000
      4       0.5801      0.00000
      5      -0.1746      0.00000
      6      -0.0734      0.00000
      7       0.6719      0.00000
      8       1.1571      0.00000
      9      -0.8905      0.00000
     10      -0.9294      0.00000
     11      -1.7241      0.00000
     12       1.3803      0.00000
     13       0.4259      0.00000
     14      -0.0898      0.00000
     15      -0.9401      0.00000
     16      -0.0462      0.00000

 k-point  16 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.2409      0.00000
      2      -0.6618      0.00000
      3      -0.3802      0.00000
      4       0.0336      0.00000
      5      -0.1343      0.00000
      6       0.1546      0.00000
      7       1.1808      0.00000
      8      -1.0686      0.00000
      9       0.9316      0.00000
     10      -0.6174      0.00000
     11       0.4584      0.00000
     12      -1.7089      0.00000
     13      -0.7862      0.00000
     14       0.9373      0.00000
     15      -0.3564      0.00000
     16       0.9109      0.00000

 k-point  17 :       0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.0380      0.00000
      2       0.0561      0.00000
      3       0.4433      0.00000
      4      -0.8413      0.00000
      5      -0.1564      0.00000
      6      -0.1165      0.00000
      7      -0.5844      0.00000
      8      -1.1310      0.00000
      9       0.8191      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       0.9576      0.00000

 k-point  18 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0919      0.00000
      2       0.1070      0.00000
      3       0.1486      0.00000
      4      -0.0795      0.00000
      5      -0.1980      0.00000
      6      -0.3412      0.00000
      7      -1.1646      0.00000
      8       0.4494      0.00000
      9      -0.4735      0.00000
     10       0.6553      0.00000
     11      -0.6564      0.00000
     12       1.9517      0.00000
     13       0.5746      0.00000
     14      -1.2536      0.00000
     15      -0.5844      0.00000
     16       0.7146      0.00000

 k-point  19 :       0.0000   -0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.2990      0.00000
      2      -0.4684      0.00000
      3      -0.7587      0.00000
      4      -0.0866      0.00000
      5      -0.1698      0.00000
      6       0.1095      0.00000
      7       1.4550      0.00000
      8       1.2509      0.00000
      9      -1.0259      0.00000
     10      -0.8352      0.00000
     11      -2.2852      0.00000
     12       1.7027      0.00000
     13      -0.7239      0.00000
     14       0.4290      0.00000
     15      -0.8629      0.00000
     16       1.4047      0.00000

 k-point  20 :       0.1429    0.0000   -0.4286
  band No.  band energies     occupation 
      1      -0.2558      0.00000
      2      -0.6477      0.00000
      3      -0.3748      0.00000
      4      -0.2494      0.00000
      5      -0.0792      0.00000
      6       0.0922      0.00000
      7       1.3500      0.00000
      8      -0.7903      0.00000
      9       0.8354      0.00000
     10      -0.6772      0.00000
     11       0.1073      0.00000
     12      -1.2940      0.00000
     13      -0.7395      0.00000
     14       0.8728      0.00000
     15       1.1630      0.00000
     16      -0.7698      0.00000

 k-point  21 :       0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1249      0.00000
      2       0.1325      0.00000
      3       0.4065      0.00000
      4      -0.2311      0.00000
      5      -0.1170      0.00000
      6      -0.4263      0.00000
      7      -1.2733      0.00000
      8      -1.1878      0.00000
      9       0.9813      0.00000
     10       0.8305      0.00000
     11       2.2848      0.00000
     12      -1.6679      0.00000
     13       0.6556      0.00000
     14      -0.5828      0.00000
     15       0.9043      0.00000
     16      -1.5141      0.00000

 k-point  22 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0040      0.00000
      2      -0.4511      0.00000
      3       0.3163      0.00000
      4      -0.2084      0.00000
      5      -0.1697      0.00000
      6      -0.1347      0.00000
      7      -0.6308      0.00000
      8       0.3051      0.00000
      9      -0.2929      0.00000
     10       0.5366      0.00000
     11      -0.6366      0.00000
     12       0.2470      0.00000
     13       1.4509      0.00000
     14      -0.9199      0.00000
     15       0.0759      0.00000
     16       0.0936      0.00000

 k-point  23 :       0.0000   -0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.2688      0.00000
      2      -0.7860      0.00000
      3      -0.4938      0.00000
      4       0.3197      0.00000
      5      -0.1311      0.00000
      6       0.0901      0.00000
      7       1.3319      0.00000
      8       0.9783      0.00000
      9      -1.1438      0.00000
     10      -0.6208      0.00000
     11      -2.2081      0.00000
     12      -1.1649      0.00000
     13       1.8426      0.00000
     14      -0.4702      0.00000
     15       0.7908      0.00000
     16       0.9715      0.00000

 k-point  24 :       0.1429    0.0000   -0.2857
  band No.  band energies     occupation 
      1      -0.1703      0.00000
      2      -0.8057      0.00000
      3      -0.2089      0.00000
      4       0.4276      0.00000
      5      -0.0783      0.00000
      6      -0.1329      0.00000
      7       0.6577      0.00000
      8      -0.5647      0.00000
      9       0.5082      0.00000
     10      -0.5165      0.00000
     11      -0.1524      0.00000
     12      -0.7601      0.00000
     13      -0.0150      0.00000
     14       0.8255      0.00000
     15      -0.0226      0.00000
     16      -0.1466      0.00000

 k-point  25 :      -0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1121      0.00000
      2      -0.0553      0.00000
      3       0.4533      0.00000
      4      -0.3321      0.00000
      5      -0.1603      0.00000
      6      -0.3503      0.00000
      7      -1.3953      0.00000
      8      -0.8479      0.00000
      9       1.0605      0.00000
     10       0.6000      0.00000
     11       2.1763      0.00000
     12      -1.7514      0.00000
     13       1.2829      0.00000
     14       0.5125      0.00000
     15      -1.2127      0.00000
     16      -0.7845      0.00000

 k-point  26 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0803      0.00000
      2      -0.6500      0.00000
      3      -0.1794      0.00000
      4       0.3995      0.00000
      5      -0.1283      0.00000
      6      -0.1444      0.00000
      7      -0.0106      0.00000
      8      -0.1524      0.00000
      9       0.0810      0.00000
     10       0.0343      0.00000
     11      -0.1066      0.00000
     12      -0.2426      0.00000
     13       0.5411      0.00000
     14      -0.0582      0.00000
     15      -0.0059      0.00000
     16      -0.1256      0.00000

 k-point  27 :       0.0000   -0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.1803      0.00000
      2      -0.8070      0.00000
      3       0.0626      0.00000
      4       0.0852      0.00000
      5      -0.1248      0.00000
      6      -0.0400      0.00000
      7       1.2704      0.00000
      8       0.5444      0.00000
      9      -1.1700      0.00000
     10      -0.2517      0.00000
     11      -1.0813      0.00000
     12       1.3666      0.00000
     13      -1.8510      0.00000
     14       0.0792      0.00000
     15       1.5252      0.00000
     16       0.8730      0.00000

 k-point  28 :      -0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.0308      0.00000
      2      -0.7815      0.00000
      3       0.0838      0.00000
      4       0.5020      0.00000
      5      -0.1720      0.00000
      6      -0.2156      0.00000
      7      -1.4639      0.00000
      8      -0.3310      0.00000
      9       0.9951      0.00000
     10       0.2322      0.00000
     11       1.2267      0.00000
     12      -1.1206      0.00000
     13       1.9141      0.00000
     14      -0.1024      0.00000
     15      -1.5709      0.00000
     16      -1.1647      0.00000

 k-point  29 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0708      0.00000
      2      -0.2856      0.00000
      3      -0.1382      0.00000
      4      -0.0617      0.00000
      5      -0.0976      0.00000
      6      -0.1402      0.00000
      7      -0.1920      0.00000
      8       0.0514      0.00000
      9       0.1273      0.00000
     10      -0.0233      0.00000
     11      -0.0752      0.00000
     12      -1.5614      0.00000
     13       0.2710      0.00000
     14       1.5530      0.00000
     15       0.0201      0.00000
     16      -0.4031      0.00000

 k-point  30 :       0.0000    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.1025      0.00000
      2      -0.1026      0.00000
      3      -0.8745      0.00000
      4       0.5509      0.00000
      5      -0.1269      0.00000
      6      -0.1494      0.00000
      7       0.1055      0.00000
      8      -0.6263      0.00000
      9       0.5224      0.00000
     10      -1.0237      0.00000
     11       1.0425      0.00000
     12      -0.1425      0.00000
     13      -0.5313      0.00000
     14       0.7339      0.00000
     15      -0.0068      0.00000
     16      -0.1011      0.00000

 k-point  31 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0049      0.00000
      2      -0.1395      0.00000
      3      -0.0679      0.00000
      4       0.0596      0.00000
      5      -0.3030      0.00000
      6      -0.1529      0.00000
      7      -1.0478      0.00000
      8       0.7902      0.00000
      9      -0.0853      0.00000
     10       0.0166      0.00000
     11      -0.2930      0.00000
     12       0.7882      0.00000
     13       1.3128      0.00000
     14      -0.5584      0.00000
     15      -0.8245      0.00000
     16      -0.9139      0.00000

 k-point  32 :       0.0000    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.1518      0.00000
      2      -0.2251      0.00000
      3      -0.8712      0.00000
      4       0.5667      0.00000
      5      -0.1557      0.00000
      6      -0.0795      0.00000
      7       0.2424      0.00000
      8       0.7850      0.00000
      9      -0.6073      0.00000
     10      -1.8691      0.00000
     11       1.4078      0.00000
     12      -0.3636      0.00000
     13       1.1160      0.00000
     14      -0.6085      0.00000
     15      -0.6021      0.00000
     16      -0.1383      0.00000

 k-point  33 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.1458      0.00000
      2      -0.3426      0.00000
      3      -0.3236      0.00000
      4      -0.2386      0.00000
      5      -0.1348      0.00000
      6       0.1244      0.00000
      7       0.9026      0.00000
      8      -0.8688      0.00000
      9       0.4098      0.00000
     10      -0.1955      0.00000
     11       0.1017      0.00000
     12      -0.8468      0.00000
     13      -0.8667      0.00000
     14       0.7493      0.00000
     15       0.9200      0.00000
     16       0.8248      0.00000

 k-point  34 :       0.1429   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.0707      0.00000
      2       0.0322      0.00000
      3      -0.9374      0.00000
      4       0.5235      0.00000
      5      -0.1400      0.00000
      6      -0.1561      0.00000
      7      -0.0281      0.00000
      8      -0.8399      0.00000
      9       0.5543      0.00000
     10       1.7459      0.00000
     11      -1.2997      0.00000
     12       0.2545      0.00000
     13      -1.0204      0.00000
     14       0.5422      0.00000
     15       0.6075      0.00000
     16       0.2557      0.00000

 k-point  35 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0061      0.00000
      2      -0.0704      0.00000
      3      -0.0492      0.00000
      4       0.0115      0.00000
      5      -0.1881      0.00000
      6      -0.2053      0.00000
      7      -1.0699      0.00000
      8       0.7290      0.00000
      9      -0.1465      0.00000
     10       0.0388      0.00000
     11      -0.4149      0.00000
     12       0.9783      0.00000
     13       1.2023      0.00000
     14      -0.7545      0.00000
     15      -0.5574      0.00000
     16      -0.5839      0.00000

 k-point  36 :       0.0000   -0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.2439      0.00000
      2      -0.4578      0.00000
      3      -0.8415      0.00000
      4       0.2240      0.00000
      5      -0.1419      0.00000
      6      -0.0140      0.00000
      7       1.0827      0.00000
      8       0.9626      0.00000
      9      -0.7481      0.00000
     10      -1.9353      0.00000
     11       0.2548      0.00000
     12      -0.2832      0.00000
     13       1.7234      0.00000
     14      -0.2863      0.00000
     15      -1.0775      0.00000
     16       0.6669      0.00000

 k-point  37 :       0.2857    0.0000   -0.4286
  band No.  band energies     occupation 
      1      -0.1569      0.00000
      2      -0.3548      0.00000
      3      -0.3051      0.00000
      4      -0.3689      0.00000
      5      -0.1191      0.00000
      6      -0.0258      0.00000
      7       1.2332      0.00000
      8      -0.8548      0.00000
      9       0.3838      0.00000
     10      -0.2439      0.00000
     11       0.1505      0.00000
     12      -1.0732      0.00000
     13      -0.8175      0.00000
     14       1.0100      0.00000
     15       0.7641      0.00000
     16       0.5774      0.00000

 k-point  38 :       0.2857   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.0334      0.00000
      2       0.2415      0.00000
      3       0.4793      0.00000
      4      -0.7218      0.00000
      5      -0.1485      0.00000
      6      -0.2258      0.00000
      7      -0.7799      0.00000
      8      -0.9736      0.00000
      9       0.7224      0.00000
     10       1.8886      0.00000
     11      -0.2658      0.00000
     12       0.0361      0.00000
     13      -1.6891      0.00000
     14       0.4142      0.00000
     15       1.1134      0.00000
     16      -0.3676      0.00000

 k-point  39 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0819      0.00000
      2      -0.2939      0.00000
      3      -0.1536      0.00000
      4      -0.1978      0.00000
      5      -0.1293      0.00000
      6      -0.0006      0.00000
      7       0.0460      0.00000
      8      -0.0731      0.00000
      9       0.0944      0.00000
     10      -0.0791      0.00000
     11      -0.1030      0.00000
     12      -0.1529      0.00000
     13       0.2431      0.00000
     14      -0.1214      0.00000
     15       0.3810      0.00000
     16       0.0227      0.00000

 k-point  40 :       0.0000   -0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.2967      0.00000
      2      -0.5456      0.00000
      3      -0.8151      0.00000
      4      -0.2065      0.00000
      5      -0.1188      0.00000
      6       0.3986      0.00000
      7       1.7127      0.00000
      8       0.7466      0.00000
      9      -0.9702      0.00000
     10      -1.5778      0.00000
     11      -0.6859      0.00000
     12      -1.5474      0.00000
     13       2.2165      0.00000
     14      -1.0681      0.00000
     15       1.6125      0.00000
     16       1.9811      0.00000

 k-point  41 :       0.4286   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.1193      0.00000
      2       0.2379      0.00000
      3       0.4627      0.00000
      4       0.0024      0.00000
      5      -0.1709      0.00000
      6      -0.7656      0.00000
      7      -1.6181      0.00000
      8      -0.6756      0.00000
      9       0.9332      0.00000
     10       1.4901      0.00000
     11       0.6784      0.00000
     12       1.5598      0.00000
     13      -2.1454      0.00000
     14       1.0917      0.00000
     15      -1.6003      0.00000
     16      -1.9014      0.00000

 k-point  42 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.0655      0.00000
      2      -0.1841      0.00000
      3      -0.2934      0.00000
      4      -0.0806      0.00000
      5      -0.1454      0.00000
      6      -0.0992      0.00000
      7      -0.1095      0.00000
      8       0.0405      0.00000
      9       0.1801      0.00000
     10      -0.1154      0.00000
     11      -0.0910      0.00000
     12      -0.1639      0.00000
     13       0.1053      0.00000
     14       0.3600      0.00000
     15       0.0923      0.00000
     16      -0.2350      0.00000

 k-point  43 :       0.0000    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.1268      0.00000
      2      -0.0762      0.00000
      3      -0.9261      0.00000
      4       0.5681      0.00000
      5      -0.1503      0.00000
      6      -0.1431      0.00000
      7       0.1306      0.00000
      8      -0.4631      0.00000
      9       0.4366      0.00000
     10      -0.5808      0.00000
     11       0.5529      0.00000
     12      -0.1614      0.00000
     13      -1.0622      0.00000
     14       1.1537      0.00000
     15      -0.0040      0.00000
     16      -0.1329      0.00000

 k-point  44 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.0675      0.00000
      2      -0.1788      0.00000
      3      -0.2037      0.00000
      4      -0.1757      0.00000
      5      -0.1478      0.00000
      6      -0.1498      0.00000
      7      -0.0335      0.00000
      8       0.0745      0.00000
      9       0.1224      0.00000
     10      -0.1247      0.00000
     11      -0.1016      0.00000
     12      -0.0223      0.00000
     13       0.1414      0.00000
     14       0.1312      0.00000
     15       0.1271      0.00000
     16       0.0039      0.00000

 k-point  45 :       0.0000   -0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.1671      0.00000
      2      -0.2360      0.00000
      3      -0.9161      0.00000
      4       0.5052      0.00000
      5      -0.1384      0.00000
      6      -0.1151      0.00000
      7       0.3828      0.00000
      8       0.7333      0.00000
      9      -0.5213      0.00000
     10      -1.8544      0.00000
     11       1.3834      0.00000
     12       0.2018      0.00000
     13       1.7481      0.00000
     14      -1.9482      0.00000
     15      -1.2793      0.00000
     16       1.5602      0.00000

 k-point  46 :       0.1429   -0.4286   -0.4286
  band No.  band energies     occupation 
      1      -0.0819      0.00000
      2       0.0833      0.00000
      3      -0.9515      0.00000
      4       0.5541      0.00000
      5      -0.1626      0.00000
      6      -0.1724      0.00000
      7      -0.0286      0.00000
      8      -0.7894      0.00000
      9       0.5059      0.00000
     10       1.6163      0.00000
     11      -1.1897      0.00000
     12      -0.5595      0.00000
     13      -1.6655      0.00000
     14       2.1738      0.00000
     15       1.2629      0.00000
     16      -1.4649      0.00000

 k-point  47 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0794      0.00000
      2      -0.1287      0.00000
      3       0.2731      0.00000
      4      -0.0701      0.00000
      5      -0.2531      0.00000
      6      -0.2926      0.00000
      7      -1.6288      0.00000
      8      -0.4076      0.00000
      9       1.2109      0.00000
     10      -0.0374      0.00000
     11      -0.0397      0.00000
     12       2.2403      0.00000
     13      -0.4390      0.00000
     14       0.5628      0.00000
     15      -1.7823      0.00000
     16      -1.9055      0.00000

 k-point  48 :       0.1429    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0969      0.00000
      2      -0.1663      0.00000
      3      -0.6173      0.00000
      4       0.3357      0.00000
      5      -0.1322      0.00000
      6      -0.1353      0.00000
      7       0.0724      0.00000
      8      -0.1241      0.00000
      9       0.0547      0.00000
     10      -0.0995      0.00000
     11       0.0427      0.00000
     12       0.0106      0.00000
     13       0.1522      0.00000
     14      -0.1046      0.00000
     15       0.0284      0.00000
     16       0.0855      0.00000

 k-point  49 :       0.2857    0.1429    0.4286
  band No.  band energies     occupation 
      1      -0.0740      0.00000
      2      -0.4336      0.00000
      3       0.0050      0.00000
      4      -0.0773      0.00000
      5      -0.0894      0.00000
      6      -0.1370      0.00000
      7      -0.0688      0.00000
      8      -0.0846      0.00000
      9       0.1610      0.00000
     10      -0.1336      0.00000
     11      -0.0641      0.00000
     12       0.1646      0.00000
     13      -0.0871      0.00000
     14       0.2219      0.00000
     15       0.0263      0.00000
     16       0.0595      0.00000

 k-point  50 :       0.1429    0.2857   -0.1429
  band No.  band energies     occupation 
      1      -0.2305      0.00000
      2      -0.5556      0.00000
      3      -0.4404      0.00000
      4      -0.0038      0.00000
      5      -0.0472      0.00000
      6       0.0612      0.00000
      7       1.5274      0.00000
      8       0.5728      0.00000
      9      -1.2721      0.00000
     10      -0.0414      0.00000
     11      -0.0586      0.00000
     12      -2.2663      0.00000
     13       0.7309      0.00000
     14      -0.4046      0.00000
     15       1.8345      0.00000
     16       1.7228      0.00000

 k-point  51 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0869      0.00000
      2       0.0500      0.00000
      3       0.3717      0.00000
      4       0.0314      0.00000
      5      -0.2816      0.00000
      6      -0.4670      0.00000
      7      -1.4208      0.00000
      8      -0.6260      0.00000
      9       1.0037      0.00000
     10       0.2792      0.00000
     11       0.5879      0.00000
     12       1.0091      0.00000
     13      -0.0300      0.00000
     14      -0.4860      0.00000
     15      -0.6979      0.00000
     16      -0.5388      0.00000

 k-point  52 :       0.1429   -0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.1919      0.00000
      2      -0.3219      0.00000
      3      -0.6726      0.00000
      4       0.1388      0.00000
      5      -0.1726      0.00000
      6       0.0605      0.00000
      7       0.7647      0.00000
      8       0.1796      0.00000
      9      -0.2201      0.00000
     10      -0.6916      0.00000
     11      -0.9438      0.00000
     12       0.6285      0.00000
     13       0.5028      0.00000
     14      -0.2381      0.00000
     15       0.6475      0.00000
     16      -0.8690      0.00000

 k-point  53 :       0.2857    0.1429   -0.4286
  band No.  band energies     occupation 
      1      -0.1534      0.00000
      2      -0.5337      0.00000
      3      -0.0794      0.00000
      4      -0.3980      0.00000
      5      -0.1130      0.00000
      6       0.1121      0.00000
      7       1.0834      0.00000
      8      -1.3910      0.00000
      9       0.9549      0.00000
     10      -0.9359      0.00000
     11       1.1261      0.00000
     12      -0.4869      0.00000
     13      -1.7408      0.00000
     14       0.5900      0.00000
     15       1.1593      0.00000
     16       1.0652      0.00000

 k-point  54 :       0.1429    0.4286   -0.1429
  band No.  band energies     occupation 
      1      -0.2566      0.00000
      2      -0.4648      0.00000
      3      -0.6965      0.00000
      4      -0.2485      0.00000
      5      -0.0695      0.00000
      6       0.2092      0.00000
      7       1.5450      0.00000
      8       0.6205      0.00000
      9      -0.9606      0.00000
     10      -0.3437      0.00000
     11      -0.8673      0.00000
     12      -0.9538      0.00000
     13       0.1593      0.00000
     14       0.6617      0.00000
     15       0.6657      0.00000
     16       0.7366      0.00000

 k-point  55 :       0.2857   -0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.0002      0.00000
      2       0.0296      0.00000
      3       0.0941      0.00000
      4      -0.3845      0.00000
      5      -0.1253      0.00000
      6      -0.2027      0.00000
      7      -0.5560      0.00000
      8      -0.3737      0.00000
      9       0.3734      0.00000
     10       0.6368      0.00000
     11       0.8402      0.00000
     12      -0.6465      0.00000
     13      -0.5664      0.00000
     14       0.2945      0.00000
     15      -0.2482      0.00000
     16       0.9545      0.00000

 k-point  56 :      -0.4286   -0.2857    0.4286
  band No.  band energies     occupation 
      1       0.0076      0.00000
      2      -0.0205      0.00000
      3      -0.1474      0.00000
      4      -0.0065      0.00000
      5      -0.1626      0.00000
      6      -0.2506      0.00000
      7      -0.9984      0.00000
      8       1.3065      0.00000
      9      -0.7670      0.00000
     10       0.6816      0.00000
     11      -1.4742      0.00000
     12       0.9743      0.00000
     13       1.6300      0.00000
     14      -0.1693      0.00000
     15      -0.9981      0.00000
     16      -1.1828      0.00000

 k-point  57 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.0034      0.00000
      2      -0.0960      0.00000
      3       0.0774      0.00000
      4      -0.0210      0.00000
      5      -0.2042      0.00000
      6      -0.2789      0.00000
      7      -1.0049      0.00000
      8      -0.4451      0.00000
      9       1.0655      0.00000
     10      -0.2238      0.00000
     11      -0.0613      0.00000
     12       1.6682      0.00000
     13      -0.5862      0.00000
     14       0.0442      0.00000
     15      -0.4641      0.00000
     16      -0.9092      0.00000

 k-point  58 :       0.1429   -0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.1151      0.00000
      2      -0.0819      0.00000
      3      -0.6468      0.00000
      4       0.2241      0.00000
      5      -0.1543      0.00000
      6      -0.1092      0.00000
      7       0.1620      0.00000
      8      -0.2053      0.00000
      9       0.1521      0.00000
     10      -0.4865      0.00000
     11       0.4712      0.00000
     12      -0.0769      0.00000
     13      -0.2304      0.00000
     14       0.2456      0.00000
     15       0.0752      0.00000
     16       0.0545      0.00000

 k-point  59 :       0.4286    0.1429   -0.4286
  band No.  band energies     occupation 
      1      -0.0660      0.00000
      2      -0.2138      0.00000
      3      -0.1043      0.00000
      4      -0.2554      0.00000
      5      -0.1487      0.00000
      6      -0.1052      0.00000
      7      -0.0732      0.00000
      8       0.0311      0.00000
      9       0.1698      0.00000
     10      -0.2077      0.00000
     11      -0.1009      0.00000
     12       0.1941      0.00000
     13       0.1224      0.00000
     14       0.0494      0.00000
     15       0.1228      0.00000
     16      -0.0962      0.00000

 k-point  60 :       0.2857    0.4286   -0.1429
  band No.  band energies     occupation 
      1      -0.1561      0.00000
      2      -0.2720      0.00000
      3      -0.5801      0.00000
      4      -0.2002      0.00000
      5      -0.0911      0.00000
      6       0.0368      0.00000
      7       1.0299      0.00000
      8       0.5654      0.00000
      9      -0.9797      0.00000
     10       0.0118      0.00000
     11      -0.0775      0.00000
     12      -1.6356      0.00000
     13       0.5595      0.00000
     14       0.3691      0.00000
     15       0.4736      0.00000
     16       1.3022      0.00000

 k-point  61 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.0887      0.00000
      2      -0.1470      0.00000
      3      -0.3250      0.00000
      4      -0.1819      0.00000
      5      -0.0849      0.00000
      6      -0.1180      0.00000
      7       0.1432      0.00000
      8      -0.0957      0.00000
      9       0.1161      0.00000
     10      -0.0726      0.00000
     11      -0.0592      0.00000
     12      -0.1643      0.00000
     13       0.0823      0.00000
     14       0.2109      0.00000
     15       0.1214      0.00000
     16       0.0490      0.00000

 k-point  62 :       0.1429   -0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.1999      0.00000
      2      -0.2787      0.00000
      3      -0.8457      0.00000
      4       0.0927      0.00000
      5      -0.1078      0.00000
      6      -0.1003      0.00000
      7       1.0831      0.00000
      8       0.9081      0.00000
      9      -1.0139      0.00000
     10      -1.4464      0.00000
     11       0.3700      0.00000
     12      -0.5942      0.00000
     13       1.2782      0.00000
     14      -0.0322      0.00000
     15      -0.5169      0.00000
     16       1.0313      0.00000

 k-point  63 :       0.4286    0.1429   -0.2857
  band No.  band energies     occupation 
      1      -0.0670      0.00000
      2      -0.2242      0.00000
      3      -0.1076      0.00000
      4      -0.2939      0.00000
      5      -0.1119      0.00000
      6      -0.1392      0.00000
      7      -0.0066      0.00000
      8       0.0534      0.00000
      9       0.1283      0.00000
     10      -0.2470      0.00000
     11      -0.2420      0.00000
     12       0.2985      0.00000
     13       0.2385      0.00000
     14      -0.0298      0.00000
     15       0.1495      0.00000
     16      -0.2540      0.00000

 k-point  64 :       0.2857   -0.2857   -0.4286
  band No.  band energies     occupation 
      1      -0.0047      0.00000
      2       0.0810      0.00000
      3       0.2065      0.00000
      4      -0.4290      0.00000
      5      -0.1296      0.00000
      6      -0.1440      0.00000
      7      -0.7193      0.00000
      8      -0.9298      0.00000
      9       0.9722      0.00000
     10       1.3843      0.00000
     11      -0.4074      0.00000
     12       0.4408      0.00000
     13      -1.4518      0.00000
     14       0.4180      0.00000
     15       0.5357      0.00000
     16      -0.6912      0.00000


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


    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0328: real time      0.0328
    STRESS:  cpu time      0.4946: real time      0.4946
    FORCOR:  cpu time      0.0327: real time      0.0327
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0322: real time      0.0322
    STRESS:  cpu time      0.4957: real time      0.4957
    FORCOR:  cpu time      0.0328: real time      0.0328
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0326: real time      0.0326
    STRESS:  cpu time      0.4957: real time      0.4957
    FORCOR:  cpu time      0.0328: real time      0.0328
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0324: real time      0.0324
    STRESS:  cpu time      0.4952: real time      0.4952
    FORCOR:  cpu time      0.0328: real time      0.0328
    OFIELD:  cpu time      0.0001: real time      0.0001

 INTERNAL STRAIN TENSOR  FOR ION    2  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
     0.26734  0.00000  0.00000
     0.00000  0.81644  4.73078
     0.00000  4.73078  0.81644


 POSITION                   FORCE-CONSTANT FOR ION    2 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      1.32250      1.36250      1.36250         5.317157      0.000000      0.000000
      0.00000      0.00000      0.00000        -5.317157     -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      0.6612: real time      0.6612
    HAMIL1:  cpu time      0.8271: real time      0.8271
    LRDIAG:  cpu time      0.1004: real time      0.1004
    LRDIIS:  cpu time      2.7555: real time      2.7556
    LRDIAG:  cpu time      0.1000: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time      4.4460: real time      4.4463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00837789
  -V(xc)+E(xc)   XCENC  =         0.00006002
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20334609
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21166396 eV

  energy without entropy =       -0.21166396


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


   POT+DIJ:  cpu time      0.6604: real time      0.6604
    HAMIL1:  cpu time      0.8085: real time      0.8085
    LRDIAG:  cpu time      0.1004: real time      0.1004
    LRDIIS:  cpu time      3.0945: real time      3.0946
    LRDIAG:  cpu time      0.1005: real time      0.1005
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.2968: real time      5.2971

 Broyden mixing:
  rms(total) = 0.54779E+00    rms(broyden)= 0.54769E+00
  rms(prec ) = 0.69550E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00837789
  -V(xc)+E(xc)   XCENC  =         0.00006002
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20148992
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20980778 eV

  energy without entropy =       -0.20980778


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


   POT+DIJ:  cpu time      0.6621: real time      0.6621
    HAMIL1:  cpu time      0.8061: real time      0.8061
    LRDIAG:  cpu time      0.1001: real time      0.1001
    LRDIIS:  cpu time      3.6505: real time      3.6506
    LRDIAG:  cpu time      0.1003: real time      0.1003
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.8518: real time      5.8520

 Broyden mixing:
  rms(total) = 0.32317E+00    rms(broyden)= 0.32316E+00
  rms(prec ) = 0.41908E+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   =        -0.00794696
  -V(xc)+E(xc)   XCENC  =         0.00005609
  PAW double counting   =         0.00038887       -0.00038932
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20162149
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20951281 eV

  energy without entropy =       -0.20951281


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


   POT+DIJ:  cpu time      0.6621: real time      0.6621
    HAMIL1:  cpu time      0.8059: real time      0.8060
    LRDIAG:  cpu time      0.1003: real time      0.1003
    LRDIIS:  cpu time      3.5902: real time      3.5903
    LRDIAG:  cpu time      0.1003: real time      0.1003
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.7917: real time      5.7920

 Broyden mixing:
  rms(total) = 0.15155E-01    rms(broyden)= 0.15147E-01
  rms(prec ) = 0.33035E-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   =        -0.00734512
  -V(xc)+E(xc)   XCENC  =         0.00005068
  PAW double counting   =         0.00214802       -0.00214909
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20180139
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20909692 eV

  energy without entropy =       -0.20909692


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


   POT+DIJ:  cpu time      0.6622: real time      0.6622
    HAMIL1:  cpu time      0.8051: real time      0.8051
    LRDIAG:  cpu time      0.1002: real time      0.1002
    LRDIIS:  cpu time      3.7164: real time      3.7164
    LRDIAG:  cpu time      0.1003: real time      0.1003
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.9166: real time      5.9168

 Broyden mixing:
  rms(total) = 0.81287E-02    rms(broyden)= 0.81281E-02
  rms(prec ) = 0.16151E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0441
  1.0183  2.4636  2.6504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00732339
  -V(xc)+E(xc)   XCENC  =         0.00005045
  PAW double counting   =         0.00226329       -0.00226414
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20180797
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20908176 eV

  energy without entropy =       -0.20908176


----------------------------------------- Iteration    8(   6)  ---------------------------------------


   POT+DIJ:  cpu time      0.6613: real time      0.6614
    HAMIL1:  cpu time      0.8056: real time      0.8056
    LRDIAG:  cpu time      0.1002: real time      0.1002
    LRDIIS:  cpu time      3.5723: real time      3.5723
    LRDIAG:  cpu time      0.1004: real time      0.1004
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.7726: real time      5.7729

 Broyden mixing:
  rms(total) = 0.18179E-02    rms(broyden)= 0.18178E-02
  rms(prec ) = 0.38164E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8695
  2.5806  2.4414  1.0390  1.4171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00732354
  -V(xc)+E(xc)   XCENC  =         0.00005042
  PAW double counting   =         0.00228148       -0.00228207
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20180805
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20908176 eV

  energy without entropy =       -0.20908176

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0002      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      -0.0000      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      -0.0298      0.00000
      2       0.2474      0.00000
      3      -0.2436      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   3 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0295      0.00000
      2       0.0601      0.00000
      3      -0.2804      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   4 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.1134      0.00000
      2      -0.1230      0.00000
      3       0.1456      0.00000
      4      -0.2139      0.00000
      5       0.0220      0.00000
      6       0.0612      0.00000
      7       0.8204      0.00000
      8      -0.4759      0.00000
      9       0.6065      0.00000
     10      -0.6675      0.00000
     11      -1.5455      0.00000
     12       0.1179      0.00000
     13      -0.0429      0.00000
     14       0.2643      0.00000
     15       1.0839      0.00000
     16      -0.2281      0.00000

 k-point   5 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.1123      0.00000
      2       0.2021      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       1.5593      0.00000
     13       0.2912      0.00000
     14      -1.1019      0.00000
     15      -0.2982      0.00000
     16       0.2034      0.00000

 k-point   6 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.2059      0.00000
      2      -0.5404      0.00000
      3      -0.3216      0.00000
      4       0.4744      0.00000
      5       0.0250      0.00000
      6       0.0720      0.00000
      7       1.0448      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   7 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.2031      0.00000
      2       0.3095      0.00000
      3       0.4351      0.00000
      4      -0.4116      0.00000
      5      -0.0606      0.00000
      6       0.0254      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   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      -0.0001      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   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      -0.0000      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      -0.0001      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      -0.0767      0.00000
      2       0.0256      0.00000
      3      -0.1145      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      -0.8617      0.00000
     13      -0.7145      0.00000
     14       0.5841      0.00000
     15       0.9816      0.00000
     16      -0.0212      0.00000

 k-point  11 :       0.0000    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0762      0.00000
      2       0.0117      0.00000
      3       0.1415      0.00000
      4       0.0194      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       1.1081      0.00000
     14      -0.6794      0.00000
     15      -0.9481      0.00000
     16      -0.0342      0.00000

 k-point  12 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
      1      -0.0343      0.00000
      2      -0.0527      0.00000
      3      -0.4349      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  13 :       0.1429   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.0768      0.00000
      2       0.0571      0.00000
      3      -0.0930      0.00000
      4      -0.1504      0.00000
      5       0.0541      0.00000
      6       0.0397      0.00000
      7       0.9815      0.00000
      8      -0.8491      0.00000
      9       0.3751      0.00000
     10      -0.2377      0.00000
     11       0.0164      0.00000
     12      -0.5036      0.00000
     13      -1.1040      0.00000
     14       0.6674      0.00000
     15       0.9518      0.00000
     16      -0.0647      0.00000

 k-point  14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.1627      0.00000
      2      -0.4147      0.00000
      3      -0.2804      0.00000
      4       0.1517      0.00000
      5       0.1036      0.00000
      6       0.1907      0.00000
      7       1.1499      0.00000
      8      -1.1516      0.00000
      9       1.0416      0.00000
     10      -0.6101      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  15 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.1608      0.00000
      2       0.3327      0.00000
      3       0.2568      0.00000
      4      -0.0512      0.00000
      5      -0.0482      0.00000
      6      -0.2356      0.00000
      7      -1.1825      0.00000
      8       0.8045      0.00000
      9      -0.6467      0.00000
     10       0.5900      0.00000
     11      -0.6309      0.00000
     12       1.6720      0.00000
     13       1.1231      0.00000
     14      -0.9276      0.00000
     15      -0.9702      0.00000
     16       0.2746      0.00000

 k-point  16 :       0.1429    0.0000    0.4286
  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      -0.0204      0.00000
      6       0.0356      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      -0.0049      0.00000
     15      -0.2087      0.00000
     16      -0.6921      0.00000

 k-point  17 :       0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.1626      0.00000
      2      -0.4610      0.00000
      3      -0.2693      0.00000
      4       0.2038      0.00000
      5       0.2182      0.00000
      6       0.0596      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       0.9429      0.00000
     15      -0.3364      0.00000
     16       0.9160      0.00000

 k-point  18 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.1735      0.00000
      2      -0.4251      0.00000
      3      -0.2754      0.00000
      4      -0.0868      0.00000
      5       0.0613      0.00000
      6       0.2787      0.00000
      7       1.2334      0.00000
      8      -0.7921      0.00000
      9       0.8725      0.00000
     10      -0.6900      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  19 :       0.0000   -0.4286    0.1429
  band No.  band energies     occupation 
      1       0.1709      0.00000
      2       0.3541      0.00000
      3       0.2617      0.00000
      4       0.0713      0.00000
      5      -0.0551      0.00000
      6      -0.1696      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  20 :       0.1429    0.0000   -0.4286
  band No.  band energies     occupation 
      1      -0.2088      0.00000
      2      -0.3013      0.00000
      3      -0.5580      0.00000
      4       0.0837      0.00000
      5      -0.0278      0.00000
      6       0.2133      0.00000
      7       1.3884      0.00000
      8       1.1990      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      -0.8246      0.00000
     16       1.5049      0.00000

 k-point  21 :       0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.1734      0.00000
      2      -0.4369      0.00000
      3      -0.2745      0.00000
      4      -0.1127      0.00000
      5       0.0672      0.00000
      6       0.3035      0.00000
      7       1.2393      0.00000
      8      -0.6056      0.00000
      9       0.6785      0.00000
     10      -0.6877      0.00000
     11       0.4194      0.00000
     12      -1.6360      0.00000
     13      -0.6501      0.00000
     14       1.1054      0.00000
     15       0.8534      0.00000
     16      -0.7578      0.00000

 k-point  22 :      -0.2857    0.1429    0.0000
  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       0.0001      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  23 :       0.0000   -0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0858      0.00000
      2       0.1489      0.00000
      3       0.2952      0.00000
      4      -0.3259      0.00000
      5      -0.0414      0.00000
      6       0.0003      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       0.1286      0.00000

 k-point  24 :       0.1429    0.0000   -0.2857
  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      -0.6120      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       0.8452      0.00000

 k-point  25 :      -0.4286   -0.1429   -0.1429
  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  26 :      -0.1429    0.1429    0.0000
  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      -0.2313      0.00000
     12      -0.1415      0.00000
     13       0.3822      0.00000
     14      -0.0868      0.00000
     15       0.0449      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      -0.0002      0.00000
      3      -0.0000      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  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      -0.0001      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  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      -0.0001      0.00000
     13      -0.0001      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      -0.0000      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      -0.0001      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      -0.0749      0.00000
      2      -0.0974      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      -1.0172      0.00000
      9       0.4709      0.00000
     10      -0.1766      0.00000
     11       0.2559      0.00000
     12      -0.9141      0.00000
     13      -0.9251      0.00000
     14       0.5304      0.00000
     15       0.8929      0.00000
     16       0.8699      0.00000

 k-point  32 :       0.0000    0.4286    0.2857
  band No.  band energies     occupation 
      1       0.0742      0.00000
      2       0.0980      0.00000
      3       0.1246      0.00000
      4       0.1824      0.00000
      5      -0.0218      0.00000
      6      -0.2189      0.00000
      7      -0.9848      0.00000
      8       0.8465      0.00000
      9      -0.2617      0.00000
     10       0.1006      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  33 :       0.2857    0.0000    0.4286
  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       0.0442      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      -0.3559      0.00000
     13       1.0463      0.00000
     14      -0.5629      0.00000
     15      -0.5757      0.00000
     16      -0.1523      0.00000

 k-point  34 :       0.1429   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.0749      0.00000
      2      -0.1087      0.00000
      3      -0.1380      0.00000
      4      -0.1341      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       0.8204      0.00000

 k-point  35 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0815      0.00000
      2      -0.1223      0.00000
      3      -0.2121      0.00000
      4      -0.1320      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  36 :       0.0000   -0.4286    0.2857
  band No.  band energies     occupation 
      1       0.0801      0.00000
      2       0.1290      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      -0.8787      0.00000
     15      -0.7026      0.00000
     16      -0.6169      0.00000

 k-point  37 :       0.2857    0.0000   -0.4286
  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       0.9522      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  38 :       0.2857   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.0812      0.00000
      2      -0.1543      0.00000
      3      -0.1404      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  39 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0009      0.00000
      2       0.0252      0.00000
      3      -0.0427      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      -0.0670      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  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      -0.0000      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0000      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       0.0048      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      -0.0000      0.00000
     14      -0.0001      0.00000
     15      -0.0000      0.00000
     16      -0.0009      0.00000

 k-point  44 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.0003      0.00000
      2       0.0021      0.00000
      3      -0.0977      0.00000
      4       0.1000      0.00000
      5      -0.0038      0.00000
      6       0.0089      0.00000
      7       0.0100      0.00000
      8      -0.1876      0.00000
      9       0.1839      0.00000
     10      -0.0896      0.00000
     11       0.0774      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  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      -0.0000      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      -0.0001      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      -0.0001      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       0.2932      0.00000
      4       0.0165      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       0.0004      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       0.0349      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      -0.0804      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       1.0071      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  52 :       0.1429   -0.4286    0.2857
  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       0.2807      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  53 :       0.2857    0.1429   -0.4286
  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  54 :       0.1429    0.4286   -0.1429
  band No.  band energies     occupation 
      1       0.0790      0.00000
      2       0.3188      0.00000
      3      -0.1092      0.00000
      4       0.1979      0.00000
      5      -0.0325      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  55 :       0.2857   -0.1429   -0.2857
  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       0.3700      0.00000
      7       1.4686      0.00000
      8       0.5958      0.00000
      9      -0.9261      0.00000
     10      -0.3493      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  56 :      -0.4286   -0.2857    0.4286
  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      -0.7115      0.00000
     13      -0.5983      0.00000
     14       0.3148      0.00000
     15      -0.4367      0.00000
     16       0.9160      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       0.1162      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       0.0002      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  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      -0.0001      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0001      0.00000
     16      -0.0002      0.00000

 k-point  61 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.0006      0.00000
      2       0.0120      0.00000
      3      -0.0546      0.00000
      4       0.0906      0.00000
      5      -0.0385      0.00000
      6       0.0151      0.00000
      7      -0.0005      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      -0.0403      0.00000
     16      -0.0234      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      -0.0297      0.00000
      2      -0.0605      0.00000
      3       0.2803      0.00000
      4      -0.2722      0.00000
      5       0.0161      0.00000
      6       0.0093      0.00000
      7       0.6346      0.00000
      8       0.2011      0.00000
      9      -0.5062      0.00000
     10      -0.2389      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       0.2350      0.00000

 k-point  66 :       0.1429    0.1429    0.1429
  band No.  band energies     occupation 
      1       0.0297      0.00000
      2      -0.2477      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       0.5806      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      -0.2916      0.00000
     15      -0.4116      0.00000
     16      -0.1674      0.00000

 k-point  67 :      -0.0000   -0.0000    0.2857
  band No.  band energies     occupation 
      1      -0.1125      0.00000
      2      -0.2024      0.00000
      3      -0.2431      0.00000
      4       0.2802      0.00000
      5       0.0500      0.00000
      6       0.0135      0.00000
      7       0.8143      0.00000
      8       0.5934      0.00000
      9      -0.4596      0.00000
     10      -0.6927      0.00000
     11       0.3356      0.00000
     12      -1.5594      0.00000
     13      -0.2913      0.00000
     14       1.1018      0.00000
     15       0.2981      0.00000
     16      -0.2034      0.00000

 k-point  68 :       0.2857    0.2857    0.2857
  band No.  band energies     occupation 
      1       0.1132      0.00000
      2       0.1228      0.00000
      3      -0.1457      0.00000
      4       0.2138      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  69 :      -0.0000   -0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.2033      0.00000
      2      -0.3098      0.00000
      3      -0.4353      0.00000
      4       0.4115      0.00000
      5       0.0604      0.00000
      6      -0.0255      0.00000
      7       1.0707      0.00000
      8       0.8761      0.00000
      9      -0.4328      0.00000
     10      -0.8781      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  70 :       0.4286    0.4286    0.4286
  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      -0.0253      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  71 :       0.1429    0.0000    0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0002      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  72 :       0.1429    0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.0764      0.00000
      2      -0.0040      0.00000
      3      -0.1472      0.00000
      4      -0.0239      0.00000
      5       0.0529      0.00000
      6       0.0324      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       0.9161      0.00000
     16      -0.0087      0.00000

 k-point  73 :       0.2857    0.1429    0.2857
  band No.  band energies     occupation 
      1       0.0346      0.00000
      2      -0.0088      0.00000
      3       0.3823      0.00000
      4      -0.3307      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       0.8420      0.00000

 k-point  74 :       0.1429    0.2857    0.0000
  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      -0.0530      0.00000
      6      -0.0325      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  75 :       0.2857    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0766      0.00000
      2      -0.0258      0.00000
      3       0.1144      0.00000
      4       0.0957      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  76 :      -0.0000    0.1429    0.2857
  band No.  band energies     occupation 
      1      -0.0763      0.00000
      2      -0.0119      0.00000
      3      -0.1417      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      -0.6078      0.00000
     13      -1.1083      0.00000
     14       0.6793      0.00000
     15       0.9480      0.00000
     16       0.0342      0.00000

 k-point  77 :      -0.1429    0.1429   -0.1429
  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      -0.3370      0.00000
      9       0.2324      0.00000
     10       0.7286      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  78 :       0.1429    0.2857    0.2857
  band No.  band energies     occupation 
      1       0.0766      0.00000
      2      -0.0573      0.00000
      3       0.0928      0.00000
      4       0.1503      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       1.1040      0.00000
     14      -0.6675      0.00000
     15      -0.9519      0.00000
     16       0.0647      0.00000

 k-point  79 :       0.2857    0.0000    0.1429
  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      -0.6824      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  80 :       0.1429    0.1429   -0.2857
  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       1.1935      0.00000
      8      -0.4866      0.00000
      9       0.3133      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  81 :       0.4286    0.2857    0.4286
  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      -0.0234      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  82 :       0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.1608      0.00000
      2       0.3462      0.00000
      3       0.2490      0.00000
      4      -0.0754      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       1.5412      0.00000
     13       1.4617      0.00000
     14      -1.0592      0.00000
     15      -0.1576      0.00000
     16      -0.4086      0.00000

 k-point  83 :       0.4286    0.4286    0.2857
  band No.  band energies     occupation 
      1       0.1625      0.00000
      2       0.4146      0.00000
      3       0.2803      0.00000
      4      -0.1519      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       0.6100      0.00000
     11      -0.4714      0.00000
     12       1.8178      0.00000
     13       0.7232      0.00000
     14      -0.8085      0.00000
     15      -0.9029      0.00000
     16       0.1952      0.00000

 k-point  84 :      -0.0000    0.1429    0.4286
  band No.  band energies     occupation 
      1      -0.1610      0.00000
      2      -0.3330      0.00000
      3      -0.2570      0.00000
      4       0.0511      0.00000
      5       0.0480      0.00000
      6       0.2354      0.00000
      7       1.1824      0.00000
      8      -0.8046      0.00000
      9       0.6466      0.00000
     10      -0.5901      0.00000
     11       0.6308      0.00000
     12      -1.6720      0.00000
     13      -1.1232      0.00000
     14       0.9276      0.00000
     15       0.9701      0.00000
     16      -0.2746      0.00000

 k-point  85 :      -0.1429    0.2857   -0.1429
  band No.  band energies     occupation 
      1       0.1285      0.00000
      2       0.2186      0.00000
      3       0.5829      0.00000
      4      -0.6611      0.00000
      5       0.0202      0.00000
      6      -0.0357      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       0.2086      0.00000
     16       0.6920      0.00000

 k-point  86 :       0.2857    0.4286    0.4286
  band No.  band energies     occupation 
      1       0.1624      0.00000
      2       0.4608      0.00000
      3       0.2692      0.00000
      4      -0.2041      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       0.6207      0.00000
     11      -0.6733      0.00000
     12       1.6439      0.00000
     13       1.0932      0.00000
     14      -0.9429      0.00000
     15       0.3363      0.00000
     16      -0.9161      0.00000

 k-point  87 :       0.4286    0.0000    0.1429
  band No.  band energies     occupation 
      1      -0.1303      0.00000
      2      -0.3464      0.00000
      3      -0.5811      0.00000
      4       0.7991      0.00000
      5       0.0231      0.00000
      6      -0.0136      0.00000
      7       0.6135      0.00000
      8       1.0832      0.00000
      9      -0.7668      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  88 :       0.1429    0.1429    0.5714
  band No.  band energies     occupation 
      1      -0.1710      0.00000
      2      -0.3583      0.00000
      3      -0.2655      0.00000
      4      -0.0901      0.00000
      5       0.0607      0.00000
      6       0.1814      0.00000
      7       1.2854      0.00000
      8      -0.4716      0.00000
      9       0.4865      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  89 :      -0.4286   -0.5714   -0.4286
  band No.  band energies     occupation 
      1       0.2109      0.00000
      2       0.3924      0.00000
      3       0.5607      0.00000
      4      -0.0407      0.00000
      5       0.0131      0.00000
      6      -0.3458      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      -0.5150      0.00000
     15       0.8833      0.00000
     16      -1.4726      0.00000

 k-point  90 :       0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1       0.1708      0.00000
      2       0.3580      0.00000
      3       0.2653      0.00000
      4       0.0899      0.00000
      5      -0.0608      0.00000
      6      -0.1816      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      -0.5844      0.00000
     16       0.7136      0.00000

 k-point  91 :      -0.4286   -0.4286   -0.5714
  band No.  band energies     occupation 
      1       0.1733      0.00000
      2       0.4249      0.00000
      3       0.2753      0.00000
      4       0.0866      0.00000
      5      -0.0616      0.00000
      6      -0.2789      0.00000
      7      -1.2335      0.00000
      8       0.7920      0.00000
      9      -0.8727      0.00000
     10       0.6899      0.00000
     11      -0.1546      0.00000
     12       1.3577      0.00000
     13       0.6542      0.00000
     14      -0.7097      0.00000
     15      -1.1834      0.00000
     16       0.7628      0.00000

 k-point  92 :      -0.0000    0.1429   -0.4286
  band No.  band energies     occupation 
      1      -0.1711      0.00000
      2      -0.3543      0.00000
      3      -0.2619      0.00000
      4      -0.0714      0.00000
      5       0.0549      0.00000
      6       0.1695      0.00000
      7       1.2765      0.00000
      8      -0.6440      0.00000
      9       0.6663      0.00000
     10      -0.6578      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  93 :      -0.1429   -0.5714   -0.1429
  band No.  band energies     occupation 
      1       0.2086      0.00000
      2       0.3011      0.00000
      3       0.5577      0.00000
      4      -0.0839      0.00000
      5       0.0277      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      -1.5050      0.00000

 k-point  94 :       0.4286    0.5714    0.5714
  band No.  band energies     occupation 
      1       0.1732      0.00000
      2       0.4368      0.00000
      3       0.2744      0.00000
      4       0.1124      0.00000
      5      -0.0674      0.00000
      6      -0.3037      0.00000
      7      -1.2393      0.00000
      8       0.6054      0.00000
      9      -0.6786      0.00000
     10       0.6876      0.00000
     11      -0.4194      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  95 :      -0.4286    0.0000    0.1429
  band No.  band energies     occupation 
      1      -0.2111      0.00000
      2      -0.3926      0.00000
      3      -0.5608      0.00000
      4       0.0404      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  96 :       0.1429    0.1429    0.4286
  band No.  band energies     occupation 
      1      -0.0858      0.00000
      2      -0.1942      0.00000
      3      -0.3384      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  97 :      -0.2857   -0.4286   -0.2857
  band No.  band energies     occupation 
      1       0.1890      0.00000
      2       0.5648      0.00000
      3       0.4524      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      -0.3271      0.00000
     13      -0.2262      0.00000
     14       0.5139      0.00000
     15      -1.0191      0.00000
     16      -0.8680      0.00000

 k-point  98 :       0.1429   -0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0856      0.00000
      2       0.1939      0.00000
      3       0.3383      0.00000
      4      -0.4144      0.00000
      5      -0.0370      0.00000
      6      -0.0018      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  99 :      -0.2857   -0.2857   -0.4286
  band No.  band energies     occupation 
      1       0.0869      0.00000
      2       0.4722      0.00000
      3      -0.0215      0.00000
      4      -0.3190      0.00000
      5      -0.0553      0.00000
      6      -0.0002      0.00000
      7      -0.6400      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      -0.8403      0.00000
     15      -0.0184      0.00000
     16       0.2059      0.00000

 k-point 100 :      -0.0000    0.1429   -0.2857
  band No.  band energies     occupation 
      1      -0.0859      0.00000
      2      -0.1493      0.00000
      3      -0.2952      0.00000
      4       0.3258      0.00000
      5       0.0412      0.00000
      6      -0.0004      0.00000
      7       0.6504      0.00000
      8      -0.4420      0.00000
      9       0.4011      0.00000
     10      -0.5275      0.00000
     11       0.2940      0.00000
     12      -0.0732      0.00000
     13      -1.2532      0.00000
     14       0.8987      0.00000
     15      -0.0292      0.00000
     16      -0.1287      0.00000

 k-point 101 :      -0.1429   -0.4286   -0.1429
  band No.  band energies     occupation 
      1       0.1880      0.00000
      2       0.3147      0.00000
      3       0.4874      0.00000
      4      -0.2834      0.00000
      5      -0.0104      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 102 :      -0.4286   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.0868      0.00000
      2       0.5437      0.00000
      3       0.1595      0.00000
      4      -0.5708      0.00000
      5      -0.0517      0.00000
      6      -0.0025      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       1.2082      0.00000
     13       0.0714      0.00000
     14      -0.8481      0.00000
     15       0.0556      0.00000
     16       0.1058      0.00000

 k-point 103 :      -0.2857    0.0000    0.1429
  band No.  band energies     occupation 
      1      -0.1892      0.00000
      2      -0.5650      0.00000
      3      -0.4525      0.00000
      4       0.4842      0.00000
      5       0.0205      0.00000
      6       0.2252      0.00000
      7       1.3506      0.00000
      8       0.9293      0.00000
      9      -1.0870      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       0.8679      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       0.0001      0.00000
      2      -0.1996      0.00000
      3       0.1610      0.00000
      4       0.0485      0.00000
      5      -0.0017      0.00000
      6      -0.0058      0.00000
      7      -0.0456      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 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      -0.0008      0.00000
      4       0.0006      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 108 :       0.2857    0.2857   -0.1429
  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       0.1580      0.00000
      7       1.0001      0.00000
      8      -0.6750      0.00000
      9       0.0651      0.00000
     10      -0.0405      0.00000
     11       0.1342      0.00000
     12      -0.6824      0.00000
     13      -1.2984      0.00000
     14       0.7823      0.00000
     15       0.8495      0.00000
     16       0.8620      0.00000

 k-point 109 :       0.4286    0.1429    0.4286
  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      -0.8048      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 110 :       0.2857    0.4286    0.0000
  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       1.2984      0.00000
     14      -0.7824      0.00000
     15      -0.8496      0.00000
     16      -0.8620      0.00000

 k-point 111 :       0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.0748      0.00000
      2       0.0973      0.00000
      3       0.2177      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      -0.4710      0.00000
     10       0.1766      0.00000
     11      -0.2559      0.00000
     12       0.9140      0.00000
     13       0.9250      0.00000
     14      -0.5305      0.00000
     15      -0.8929      0.00000
     16      -0.8700      0.00000

 k-point 112 :      -0.0000    0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.0744      0.00000
      2      -0.0982      0.00000
      3      -0.1248      0.00000
      4      -0.1825      0.00000
      5       0.0216      0.00000
      6       0.2188      0.00000
      7       0.9847      0.00000
      8      -0.8466      0.00000
      9       0.2615      0.00000
     10      -0.1006      0.00000
     11       0.2116      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 113 :      -0.2857    0.1429   -0.2857
  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 114 :       0.1429    0.4286    0.4286
  band No.  band energies     occupation 
      1       0.0747      0.00000
      2       0.1085      0.00000
      3       0.1378      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       0.1143      0.00000
     11      -0.1803      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 115 :       0.4286    0.0000    0.2857
  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      -0.5668      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      -0.6335      0.00000
     16      -0.2432      0.00000

 k-point 116 :       0.2857    0.2857    0.7143
  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       0.2356      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 117 :      -0.4286   -0.7143   -0.4286
  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      -0.1315      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       0.1263      0.00000
     13      -1.7278      0.00000
     14       0.3400      0.00000
     15       1.1326      0.00000
     16      -0.4885      0.00000

 k-point 118 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1       0.0798      0.00000
      2       0.1569      0.00000
      3       0.0614      0.00000
      4       0.2570      0.00000
      5      -0.0463      0.00000
      6      -0.0648      0.00000
      7      -1.1852      0.00000
      8       0.6659      0.00000
      9      -0.1088      0.00000
     10       0.0524      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 119 :      -0.4286   -0.4286   -0.7143
  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      -0.5408      0.00000

 k-point 120 :      -0.0000    0.2857   -0.4286
  band No.  band energies     occupation 
      1      -0.0803      0.00000
      2      -0.1293      0.00000
      3      -0.1295      0.00000
      4      -0.1952      0.00000
      5       0.0279      0.00000
      6       0.0732      0.00000
      7       1.1772      0.00000
      8      -0.8075      0.00000
      9       0.2677      0.00000
     10      -0.1347      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 121 :      -0.2857   -0.7143   -0.2857
  band No.  band energies     occupation 
      1       0.1367      0.00000
      2       0.3494      0.00000
      3       0.6532      0.00000
      4      -0.4671      0.00000
      5      -0.0003      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 122 :       0.2857    0.5714    0.5714
  band No.  band energies     occupation 
      1       0.0810      0.00000
      2       0.1542      0.00000
      3       0.1403      0.00000
      4       0.1962      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      -0.2657      0.00000
     12       0.9697      0.00000
     13       0.9993      0.00000
     14      -0.8831      0.00000
     15      -0.6304      0.00000
     16      -0.5398      0.00000

 k-point 123 :      -0.4286    0.0000    0.2857
  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       0.9854      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      -0.3400      0.00000
     15      -1.1327      0.00000
     16       0.4884      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       0.0007      0.00000
      2      -0.0254      0.00000
      3       0.0425      0.00000
      4      -0.0646      0.00000
      5      -0.0030      0.00000
      6       0.0292      0.00000
      7      -0.0018      0.00000
      8       0.1167      0.00000
      9      -0.1191      0.00000
     10       0.0669      0.00000
     11       0.0470      0.00000
     12       0.0717      0.00000
     13      -0.2916      0.00000
     14       0.1803      0.00000
     15      -0.0937      0.00000
     16      -0.0073      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      -0.0003      0.00000
     14       0.0002      0.00000
     15      -0.0001      0.00000
     16       0.0204      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       0.0002      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       0.0896      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      -0.0118      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       0.0505      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      -0.0161      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      -0.0005      0.00000
      2       0.0020      0.00000
      3       0.0694      0.00000
      4      -0.0664      0.00000
      5      -0.0016      0.00000
      6      -0.0007      0.00000
      7       0.0124      0.00000
      8      -0.1021      0.00000
      9       0.0927      0.00000
     10       0.1168      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 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      -0.0166      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      -0.0000      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      -0.0001      0.00000
     16      -0.0000      0.00000

 k-point 137 :      -0.2857    0.1429   -0.1429
  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       0.0923      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 138 :       0.1429    0.2857    0.4286
  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      -0.0928      0.00000
     10      -0.1170      0.00000
     11       0.2058      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 139 :       0.2857    0.1429    0.7143
  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       0.1089      0.00000
      6       0.2998      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 140 :      -0.4286   -0.7143   -0.5714
  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       0.0186      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       0.9997      0.00000

 k-point 141 :       0.1429    0.5714   -0.1429
  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 142 :       0.4286   -0.4286    0.2857
  band No.  band energies     occupation 
      1       0.1705      0.00000
      2       0.2145      0.00000
      3       0.6231      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       0.7536      0.00000
     12       0.9647      0.00000
     13      -0.2072      0.00000
     14      -0.4342      0.00000
     15      -0.7216      0.00000
     16      -0.6259      0.00000

 k-point 143 :      -0.1429    0.1429   -0.4286
  band No.  band energies     occupation 
      1      -0.0947      0.00000
      2      -0.1452      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       0.6205      0.00000
     13       0.5428      0.00000
     14      -0.3320      0.00000
     15       0.4658      0.00000
     16      -0.8257      0.00000

 k-point 144 :      -0.2857    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0805      0.00000
      2      -0.2820      0.00000
      3       0.0337      0.00000
      4      -0.1734      0.00000
      5       0.0297      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 145 :      -0.1429    0.1429   -0.5714
  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      -0.2807      0.00000
     11      -0.7448      0.00000
     12      -1.0012      0.00000
     13       0.1058      0.00000
     14       0.5087      0.00000
     15       0.6896      0.00000
     16       0.7376      0.00000

 k-point 146 :      -0.2857   -0.7143   -0.1429
  band No.  band energies     occupation 
      1       0.0943      0.00000
      2       0.1897      0.00000
      3       0.3919      0.00000
      4      -0.2632      0.00000
      5       0.0262      0.00000
      6      -0.1317      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 147 :       0.4286    0.5714    0.7143
  band No.  band energies     occupation 
      1       0.0802      0.00000
      2       0.2495      0.00000
      3       0.0050      0.00000
      4       0.2143      0.00000
      5      -0.0144      0.00000
      6      -0.2448      0.00000
      7      -1.0071      0.00000
      8       1.3039      0.00000
      9      -0.8602      0.00000
     10       0.8379      0.00000
     11      -1.2860      0.00000
     12       0.7215      0.00000
     13       1.5661      0.00000
     14      -0.2342      0.00000
     15      -1.1247      0.00000
     16      -1.1013      0.00000

 k-point 148 :       0.2857    0.4286    0.5714
  band No.  band energies     occupation 
      1       0.0804      0.00000
      2       0.2819      0.00000
      3      -0.0339      0.00000
      4       0.1732      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 149 :      -0.4286   -0.1429   -0.8571
  band No.  band energies     occupation 
      1      -0.1707      0.00000
      2      -0.2147      0.00000
      3      -0.6232      0.00000
      4      -0.1380      0.00000
      5       0.0907      0.00000
      6       0.3913      0.00000
      7       1.4537      0.00000
      8       0.6825      0.00000
      9      -0.9934      0.00000
     10      -0.3383      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 150 :       0.1429   -0.2857    0.2857
  band No.  band energies     occupation 
      1       0.0945      0.00000
      2       0.1449      0.00000
      3       0.3984      0.00000
      4      -0.2584      0.00000
      5       0.0281      0.00000
      6      -0.1145      0.00000
      7      -0.6767      0.00000
      8      -0.3289      0.00000
      9       0.3596      0.00000
     10       0.6295      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       0.8256      0.00000

 k-point 151 :       0.4286    0.8571    0.1429
  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      -0.3148      0.00000
     15       0.4366      0.00000
     16      -0.9161      0.00000

 k-point 152 :      -0.1429   -0.2857    0.2857
  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       0.0324      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 153 :      -0.2857   -0.5714   -0.4286
  band No.  band energies     occupation 
      1       0.1703      0.00000
      2       0.2924      0.00000
      3       0.5747      0.00000
      4       0.1042      0.00000
      5      -0.1064      0.00000
      6      -0.3702      0.00000
      7      -1.4688      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 154 :       0.4286   -0.1429   -0.2857
  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      -0.9998      0.00000

 k-point 155 :      -0.2857    0.4286   -0.1429
  band No.  band energies     occupation 
      1       0.1693      0.00000
      2       0.2783      0.00000
      3       0.5152      0.00000
      4       0.1227      0.00000
      5      -0.1090      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 156 :      -0.1429   -0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.0790      0.00000
      2      -0.3023      0.00000
      3       0.0863      0.00000
      4      -0.2306      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 157 :       0.4286    0.2857    0.8571
  band No.  band energies     occupation 
      1      -0.0790      0.00000
      2      -0.0852      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      -0.0000      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0001      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      -0.0004      0.00000
      2      -0.0011      0.00000
      3      -0.0353      0.00000
      4       0.0470      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       0.0513      0.00000
     13      -0.0852      0.00000
     14       0.1475      0.00000
     15      -0.1414      0.00000
     16      -0.0563      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       1.0292      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      -0.0000      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      -0.0004      0.00000
      2      -0.0010      0.00000
      3      -0.0477      0.00000
      4       0.0596      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 164 :       0.1429    0.4286   -0.4286
  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      -0.1477      0.00000
     15       0.1412      0.00000
     16       0.0562      0.00000

 k-point 165 :       0.4286    0.2857    0.7143
  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       0.1623      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      -0.0165      0.00000
     15       0.0402      0.00000
     16       0.0227      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      -0.0086      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       0.0004      0.00000
      2      -0.0121      0.00000
      3       0.0544      0.00000
      4      -0.0908      0.00000
      5       0.0383      0.00000
      6      -0.0153      0.00000
      7       0.0004      0.00000
      8       0.1622      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       0.0402      0.00000
     16       0.0233      0.00000

 k-point 172 :       0.4286   -0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0006      0.00000
      2       0.0114      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      -0.0403      0.00000
     16      -0.0228      0.00000


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


    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0746: real time      0.0746
    STRESS:  cpu time      1.2878: real time      1.2878
    FORCOR:  cpu time      0.0326: real time      0.0326
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0755: real time      0.0755
    STRESS:  cpu time      1.2952: real time      1.2952
    FORCOR:  cpu time      0.0346: real time      0.0346
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0749: real time      0.0749
    STRESS:  cpu time      1.2853: real time      1.2853
    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      0.0748: real time      0.0748
    STRESS:  cpu time      1.2971: real time      1.2972
    FORCOR:  cpu time      0.0356: real time      0.0356
    OFIELD:  cpu time      0.0001: real time      0.0001

 INTERNAL STRAIN TENSOR  FOR ION    2  DIRECTION 2   (eV/Angst):
 -----------------------------------------------------------------------------
    -0.01474  0.73281  4.66670
     0.86049  0.01616 -0.01606
     4.70291 -0.01604 -0.00652


 POSITION                   FORCE-CONSTANT FOR ION    2 DIRECTION 2 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      1.32250      1.36250      1.36250         0.001148      5.364583      0.848956
      0.00000      0.00000      0.00000        -0.001148     -5.364583     -0.848956
 -----------------------------------------------------------------------------------
    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)
 ------------------------------------------------------
           6.135688     0.000000     0.000000
           0.000000     6.131249     0.010470
           0.000000     0.010470     6.131249
 ------------------------------------------------------


 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (e  Angst)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.12587     0.02029     0.02029     0.00000    -1.76823    -0.00000
  y     0.00000     0.00000    -0.00000     0.05660    -0.00000    -1.74817
  z    -0.00000    -0.00000     0.00000    -1.74817    -0.00000     0.05660

 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.04983     0.00803     0.00803     0.00000    -0.70004    -0.00000
  y     0.00000     0.00000    -0.00000     0.02241    -0.00000    -0.69209
  z    -0.00000    -0.00000     0.00000    -0.69209    -0.00000     0.02241
 
 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
 ---------------------------------------------------------------------------------
 ion    1
    1    -2.06459    -0.00000    -0.00000
    2    -0.00000    -2.06174     0.00062
    3    -0.00000     0.00062    -2.06174
 ion    2
    1     2.06459     0.00000     0.00000
    2     0.00000     2.06174    -0.00062
    3     0.00000    -0.00062     2.06174

 INTERNAL STRAIN TENSOR FOR ION    1 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.26102    -0.80246    -0.80246     0.00000    -4.74294    -0.00000
  y     0.00000    -0.00000    -0.00000    -1.05246    -0.00000    -4.61492
  z    -0.00000    -0.00000    -0.00000    -4.75988    -0.00000    -0.55371

 INTERNAL STRAIN TENSOR FOR ION    2 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.26734     0.81644     0.81644    -0.00000     4.73078     0.00000
  y    -0.00000     0.00000     0.00000     0.86049     0.00000     4.66670
  z     0.00000     0.00000     0.00000     4.70291     0.00000     0.73281


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


 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z          2X          2Y          2Z 
  1X    -5.320025   -0.000000   -0.000000    5.320025    0.000000    0.000000
  1Y    -0.000000   -5.372630   -0.847833    0.000000    5.372630    0.847833
  1Z    -0.000000   -0.847833   -5.372630    0.000000    0.847833    5.372630
  2X     5.317157    0.000000    0.000000   -5.317157   -0.000000   -0.000000
  2Y     0.000000    5.364583    0.848956   -0.000000   -5.364583   -0.848956
  2Z     0.000000    0.848956    5.364583   -0.000000   -0.848956   -5.364583
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =    8.404440 THz    52.806654 2PiTHz  280.341945 cm-1    34.757956 meV
             X         Y         Z           dx          dy          dz
      1.322500  1.362500  1.362500     0.000000    0.579317    0.579317  
      0.000000  0.000000  0.000000    -0.000000   -0.405453   -0.405453  
 
   2 f  =    7.773118 THz    48.839943 2PiTHz  259.283321 cm-1    32.147020 meV
             X         Y         Z           dx          dy          dz
      1.322500  1.362500  1.362500     0.819200    0.000000   -0.000000  
      0.000000  0.000000  0.000000    -0.573508   -0.000000    0.000000  
 
   3 f  =    7.166906 THz    45.030999 2PiTHz  239.062252 cm-1    29.639928 meV
             X         Y         Z           dx          dy          dz
      1.322500  1.362500  1.362500    -0.000000    0.579404   -0.579404  
      0.000000  0.000000  0.000000     0.000000   -0.405329    0.405329  
 
   4 f/i=    0.000985 THz     0.006188 2PiTHz    0.032850 cm-1     0.004073 meV
             X         Y         Z           dx          dy          dz
      1.322500  1.362500  1.362500     0.573508    0.000000    0.000000  
      0.000000  0.000000  0.000000     0.819200    0.000000    0.000000  
 
   5 f/i=    0.002199 THz     0.013815 2PiTHz    0.073340 cm-1     0.009093 meV
             X         Y         Z           dx          dy          dz
      1.322500  1.362500  1.362500     0.000000   -0.405453   -0.405453  
      0.000000  0.000000  0.000000     0.000000   -0.579317   -0.579317  
 
   6 f/i=    0.003414 THz     0.021454 2PiTHz    0.113894 cm-1     0.014121 meV
             X         Y         Z           dx          dy          dz
      1.322500  1.362500  1.362500     0.000000    0.405329   -0.405329  
      0.000000  0.000000  0.000000     0.000000    0.579404   -0.579404  
 


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




 MACROSCOPIC STATIC DIELECTRIC TENSOR IONIC CONTRIBUTION
 ------------------------------------------------------
           3.583500    -0.000000     0.000000
          -0.000000     3.631355    -0.575974
           0.000000    -0.575974     3.631355
 ------------------------------------------------------


 ELASTIC MODULI CONTR FROM IONIC RELAXATION (kBar)
 Direction    XX          YY          ZZ          XY          YZ          ZX
 --------------------------------------------------------------------------------
 XX          -0.5195     -1.5917     -1.5917     -0.0000     -9.3148      0.0000
 YY          -1.5917     -4.8771     -4.8771     -0.0000    -28.5408      0.0000
 ZZ          -1.5917     -4.8771     -4.8771     -0.0000    -28.5408     -0.0000
 XY          -0.0000     -0.0000     -0.0000   -165.4112     -0.0000    -29.6111
 YZ          -9.3148    -28.5408    -28.5408     -0.0000   -167.0191      0.0000
 ZX           0.0000      0.0000     -0.0000    -29.6111      0.0000   -158.8822
 --------------------------------------------------------------------------------


 PIEZOELECTRIC TENSOR IONIC CONTR  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.04060     0.12440     0.12440    -0.00000     0.72796    -0.00000
  y    -0.00000    -0.00000     0.00000     0.03235    -0.00000     0.70781
  z     0.00000     0.00000     0.00000     0.71420     0.00000    -0.01427


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


     LOOP+:  cpu time    399.6700: real time    399.7262
    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):      400.205
                            User time (sec):      399.386
                          System time (sec):        0.819
                         Elapsed time (sec):      400.793
  
                   Maximum memory used (kb):      307556.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       300653
                          Major page faults:          156
                 Voluntary context switches:         1887
