 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  0.250  0.250  0.250-   2 2.34   2 2.34   2 2.34   2 2.34
   2  0.000  0.000  0.000-   1 2.34   1 2.34   1 2.34   1 2.34
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.3955000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.6977500000,   2.6977500000)
 A2 = (   2.6977500000,   0.0000000000,   2.6977500000)
 A3 = (   2.6977500000,   2.6977500000,   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 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .


 Subroutine INISYM returns: Found 24 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      39.2677

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.697750000  2.697750000    -0.185339635  0.185339635  0.185339635
     2.697750000  0.000000000  2.697750000     0.185339635 -0.185339635  0.185339635
     2.697750000  2.697750000  0.000000000     0.185339635  0.185339635 -0.185339635

  length of vectors
     3.815194638  3.815194638  3.815194638     0.321017664  0.321017664  0.321017664

  position of ions in fractional coordinates (direct lattice)
     0.250000000  0.250000000  0.250000000
     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)
    -0.026477091  0.026477091  0.026477091     0.142857143 -0.000000000 -0.000000000
     0.026477091 -0.026477091  0.026477091    -0.000000000  0.142857143  0.000000000
     0.026477091  0.026477091 -0.026477091     0.000000000  0.000000000  0.142857143

  Length of vectors
     0.045859666  0.045859666  0.045859666

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     20 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      8.000000
  0.285714  0.000000  0.000000      8.000000
  0.428571  0.000000  0.000000      8.000000
  0.142857  0.142857  0.000000      6.000000
  0.285714  0.142857  0.000000     24.000000
  0.428571  0.142857  0.000000     24.000000
 -0.428571  0.142857  0.000000     24.000000
 -0.285714  0.142857  0.000000     24.000000
 -0.142857  0.142857  0.000000     12.000000
  0.285714  0.285714  0.000000      6.000000
  0.428571  0.285714  0.000000     24.000000
 -0.428571  0.285714  0.000000     24.000000
 -0.285714  0.285714  0.000000     12.000000
  0.428571  0.428571  0.000000      6.000000
 -0.428571  0.428571  0.000000     12.000000
  0.428571  0.285714  0.142857     24.000000
 -0.428571  0.285714  0.142857     48.000000
 -0.428571  0.428571  0.142857     24.000000
 -0.285714  0.428571  0.142857     24.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.026477  0.026477  0.026477      8.000000
 -0.052954  0.052954  0.052954      8.000000
 -0.079431  0.079431  0.079431      8.000000
  0.000000  0.000000  0.052954      6.000000
 -0.026477  0.026477  0.079431     24.000000
 -0.052954  0.052954  0.105908     24.000000
  0.105908 -0.105908 -0.052954     24.000000
  0.079431 -0.079431 -0.026477     24.000000
  0.052954 -0.052954  0.000000     12.000000
  0.000000  0.000000  0.105908      6.000000
 -0.026477  0.026477  0.132385     24.000000
  0.132385 -0.132385 -0.026477     24.000000
  0.105908 -0.105908  0.000000     12.000000
  0.000000  0.000000  0.158863      6.000000
  0.158863 -0.158863  0.000000     12.000000
  0.000000  0.052954  0.105908     24.000000
  0.158863 -0.105908 -0.052954     48.000000
  0.185340 -0.132385 -0.026477     24.000000
  0.158863 -0.105908  0.000000     24.000000
 
 
 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
  0.285714  0.000000  0.000000    0.00291545   3 t-inv F
  0.428571  0.000000  0.000000    0.00291545   4 t-inv F
  0.142857  0.142857  0.000000    0.00291545   5 t-inv F
  0.285714  0.142857  0.000000    0.00291545   6 t-inv F
  0.428571  0.142857  0.000000    0.00291545   7 t-inv F
 -0.428571  0.142857  0.000000    0.00291545   8 t-inv F
 -0.285714  0.142857  0.000000    0.00291545   9 t-inv F
 -0.142857  0.142857  0.000000    0.00291545  10 t-inv F
  0.285714  0.285714  0.000000    0.00291545  11 t-inv F
  0.428571  0.285714  0.000000    0.00291545  12 t-inv F
 -0.428571  0.285714  0.000000    0.00291545  13 t-inv F
 -0.285714  0.285714  0.000000    0.00291545  14 t-inv F
  0.428571  0.428571  0.000000    0.00291545  15 t-inv F
 -0.428571  0.428571  0.000000    0.00291545  16 t-inv F
  0.428571  0.285714  0.142857    0.00291545  17 t-inv F
 -0.428571  0.285714  0.142857    0.00291545  18 t-inv F
 -0.428571  0.428571  0.142857    0.00291545  19 t-inv F
 -0.285714  0.428571  0.142857    0.00291545  20 t-inv F
  0.000000  0.142857  0.000000    0.00291545   2 t-inv F
  0.000000  0.000000  0.142857    0.00291545   2 t-inv F
 -0.142857 -0.142857 -0.142857    0.00291545   2 t-inv F
  0.000000  0.285714  0.000000    0.00291545   3 t-inv F
  0.000000  0.000000  0.285714    0.00291545   3 t-inv F
 -0.285714 -0.285714 -0.285714    0.00291545   3 t-inv F
  0.000000  0.428571  0.000000    0.00291545   4 t-inv F
  0.000000  0.000000  0.428571    0.00291545   4 t-inv F
 -0.428571 -0.428571 -0.428571    0.00291545   4 t-inv F
  0.000000  0.142857  0.142857    0.00291545   5 t-inv F
  0.142857  0.000000  0.142857    0.00291545   5 t-inv F
 -0.142857 -0.142857  0.000000    0.00291545   5 t-inv F
 -0.142857  0.000000 -0.142857    0.00291545   5 t-inv F
  0.000000 -0.142857 -0.142857    0.00291545   5 t-inv F
  0.000000  0.285714  0.142857    0.00291545   6 t-inv F
  0.142857  0.000000  0.285714    0.00291545   6 t-inv F
 -0.142857 -0.142857  0.142857    0.00291545   6 t-inv F
 -0.285714 -0.142857 -0.285714    0.00291545   6 t-inv F
  0.142857  0.285714 -0.000000    0.00291545   6 t-inv F
  0.142857 -0.142857 -0.142857    0.00291545   6 t-inv F
 -0.285714 -0.285714 -0.142857    0.00291545   6 t-inv F
 -0.000000  0.142857  0.285714    0.00291545   6 t-inv F
 -0.142857  0.142857 -0.142857    0.00291545   6 t-inv F
 -0.142857 -0.285714 -0.285714    0.00291545   6 t-inv F
  0.285714 -0.000000  0.142857    0.00291545   6 t-inv F
  0.000000  0.428571  0.142857    0.00291545   7 t-inv F
  0.142857  0.000000  0.428571    0.00291545   7 t-inv F
 -0.142857 -0.142857  0.285714    0.00291545   7 t-inv F
 -0.428571 -0.285714 -0.428571    0.00291545   7 t-inv F
  0.142857  0.428571 -0.000000    0.00291545   7 t-inv F
  0.285714 -0.142857 -0.142857    0.00291545   7 t-inv F
 -0.428571 -0.428571 -0.285714    0.00291545   7 t-inv F
 -0.000000  0.142857  0.428571    0.00291545   7 t-inv F
 -0.142857  0.285714 -0.142857    0.00291545   7 t-inv F
 -0.285714 -0.428571 -0.428571    0.00291545   7 t-inv F
  0.428571 -0.000000  0.142857    0.00291545   7 t-inv F
  0.000000 -0.428571  0.142857    0.00291545   8 t-inv F
  0.142857  0.000000 -0.428571    0.00291545   8 t-inv F
 -0.142857 -0.142857 -0.571429    0.00291545   8 t-inv F
  0.428571  0.571429  0.428571    0.00291545   8 t-inv F
  0.142857 -0.428571 -0.000000    0.00291545   8 t-inv F
 -0.571429 -0.142857 -0.142857    0.00291545   8 t-inv F
  0.428571  0.428571  0.571429    0.00291545   8 t-inv F
 -0.000000  0.142857 -0.428571    0.00291545   8 t-inv F
 -0.142857 -0.571429 -0.142857    0.00291545   8 t-inv F
  0.571429  0.428571  0.428571    0.00291545   8 t-inv F
 -0.428571 -0.000000  0.142857    0.00291545   8 t-inv F
  0.000000 -0.285714  0.142857    0.00291545   9 t-inv F
  0.142857  0.000000 -0.285714    0.00291545   9 t-inv F
 -0.142857 -0.142857 -0.428571    0.00291545   9 t-inv F
  0.285714  0.428571  0.285714    0.00291545   9 t-inv F
  0.142857 -0.285714 -0.000000    0.00291545   9 t-inv F
 -0.428571 -0.142857 -0.142857    0.00291545   9 t-inv F
  0.285714  0.285714  0.428571    0.00291545   9 t-inv F
 -0.000000  0.142857 -0.285714    0.00291545   9 t-inv F
 -0.142857 -0.428571 -0.142857    0.00291545   9 t-inv F
  0.428571  0.285714  0.285714    0.00291545   9 t-inv F
 -0.285714 -0.000000  0.142857    0.00291545   9 t-inv F
  0.000000 -0.142857  0.142857    0.00291545  10 t-inv F
  0.142857  0.000000 -0.142857    0.00291545  10 t-inv F
 -0.142857 -0.142857 -0.285714    0.00291545  10 t-inv F
  0.142857  0.285714  0.142857    0.00291545  10 t-inv F
  0.142857 -0.142857 -0.000000    0.00291545  10 t-inv F
 -0.285714 -0.142857 -0.142857    0.00291545  10 t-inv F
  0.142857  0.142857  0.285714    0.00291545  10 t-inv F
 -0.000000  0.142857 -0.142857    0.00291545  10 t-inv F
 -0.142857 -0.285714 -0.142857    0.00291545  10 t-inv F
  0.285714  0.142857  0.142857    0.00291545  10 t-inv F
 -0.142857 -0.000000  0.142857    0.00291545  10 t-inv F
  0.000000  0.285714  0.285714    0.00291545  11 t-inv F
  0.285714  0.000000  0.285714    0.00291545  11 t-inv F
 -0.285714 -0.285714  0.000000    0.00291545  11 t-inv F
 -0.285714  0.000000 -0.285714    0.00291545  11 t-inv F
  0.000000 -0.285714 -0.285714    0.00291545  11 t-inv F
  0.000000  0.428571  0.285714    0.00291545  12 t-inv F
  0.285714  0.000000  0.428571    0.00291545  12 t-inv F
 -0.285714 -0.285714  0.142857    0.00291545  12 t-inv F
 -0.428571 -0.142857 -0.428571    0.00291545  12 t-inv F
  0.285714  0.428571 -0.000000    0.00291545  12 t-inv F
  0.142857 -0.285714 -0.285714    0.00291545  12 t-inv F
 -0.428571 -0.428571 -0.142857    0.00291545  12 t-inv F
 -0.000000  0.285714  0.428571    0.00291545  12 t-inv F
 -0.285714  0.142857 -0.285714    0.00291545  12 t-inv F
 -0.142857 -0.428571 -0.428571    0.00291545  12 t-inv F
  0.428571 -0.000000  0.285714    0.00291545  12 t-inv F
  0.000000 -0.428571  0.285714    0.00291545  13 t-inv F
  0.285714  0.000000 -0.428571    0.00291545  13 t-inv F
 -0.285714 -0.285714 -0.714286    0.00291545  13 t-inv F
  0.428571  0.714286  0.428571    0.00291545  13 t-inv F
  0.285714 -0.428571 -0.000000    0.00291545  13 t-inv F
 -0.714286 -0.285714 -0.285714    0.00291545  13 t-inv F
  0.428571  0.428571  0.714286    0.00291545  13 t-inv F
 -0.000000  0.285714 -0.428571    0.00291545  13 t-inv F
 -0.285714 -0.714286 -0.285714    0.00291545  13 t-inv F
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  0.571429  0.285714  0.285714    0.00291545  14 t-inv F
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 -0.428571 -0.000000 -0.428571    0.00291545  15 t-inv F
  0.000000 -0.428571 -0.428571    0.00291545  15 t-inv F
  0.000000 -0.428571  0.428571    0.00291545  16 t-inv F
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--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =     20   k-points in BZ     NKDIM =     20   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=  21859
   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  13.07, 13.07, 13.07 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.14, 26.14, 26.14 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.   7.30  7.30  7.30*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=  -0.333E-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.               =      19.63       132.50
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.262275  2.385354 21.678681  1.593338
  Thomas-Fermi vector in A             =   2.395691
 
 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 :       39.27
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.697750000  2.697750000    -0.185339635  0.185339635  0.185339635
     2.697750000  0.000000000  2.697750000     0.185339635 -0.185339635  0.185339635
     2.697750000  2.697750000  0.000000000     0.185339635  0.185339635 -0.185339635

  length of vectors
     3.815194638  3.815194638  3.815194638     0.321017664  0.321017664  0.321017664


 
 k-points in units of 2pi/SCALE and weight: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.003
  -0.02647709  0.02647709  0.02647709       0.023
  -0.05295418  0.05295418  0.05295418       0.023
  -0.07943127  0.07943127  0.07943127       0.023
   0.00000000  0.00000000  0.05295418       0.017
  -0.02647709  0.02647709  0.07943127       0.070
  -0.05295418  0.05295418  0.10590836       0.070
   0.10590836 -0.10590836 -0.05295418       0.070
   0.07943127 -0.07943127 -0.02647709       0.070
   0.05295418 -0.05295418  0.00000000       0.035
   0.00000000  0.00000000  0.10590836       0.017
  -0.02647709  0.02647709  0.13238545       0.070
   0.13238545 -0.13238545 -0.02647709       0.070
   0.10590836 -0.10590836  0.00000000       0.035
   0.00000000  0.00000000  0.15886254       0.017
   0.15886254 -0.15886254  0.00000000       0.035
   0.00000000  0.05295418  0.10590836       0.070
   0.15886254 -0.10590836 -0.05295418       0.140
   0.18533963 -0.13238545 -0.02647709       0.070
   0.15886254 -0.10590836  0.00000000       0.070
 
 k-points in reciprocal lattice and weights: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.003
   0.14285714  0.00000000  0.00000000       0.023
   0.28571429  0.00000000  0.00000000       0.023
   0.42857143  0.00000000  0.00000000       0.023
   0.14285714  0.14285714  0.00000000       0.017
   0.28571429  0.14285714  0.00000000       0.070
   0.42857143  0.14285714  0.00000000       0.070
  -0.42857143  0.14285714  0.00000000       0.070
  -0.28571429  0.14285714  0.00000000       0.070
  -0.14285714  0.14285714  0.00000000       0.035
   0.28571429  0.28571429  0.00000000       0.017
   0.42857143  0.28571429  0.00000000       0.070
  -0.42857143  0.28571429  0.00000000       0.070
  -0.28571429  0.28571429  0.00000000       0.035
   0.42857143  0.42857143  0.00000000       0.017
  -0.42857143  0.42857143  0.00000000       0.035
   0.42857143  0.28571429  0.14285714       0.070
  -0.42857143  0.28571429  0.14285714       0.140
  -0.42857143  0.42857143  0.14285714       0.070
  -0.28571429  0.42857143  0.14285714       0.070
 
 position of ions in fractional coordinates (direct lattice) 
   0.25000000  0.25000000  0.25000000
   0.00000000  0.00000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   1.34887500  1.34887500  1.34887500
   0.00000000  0.00000000  0.00000000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1139
 k-point     2 :   0.1429 0.0000 0.0000  plane waves:    1173
 k-point     3 :   0.2857 0.0000 0.0000  plane waves:    1155
 k-point     4 :   0.4286 0.0000 0.0000  plane waves:    1155
 k-point     5 :   0.1429 0.1429 0.0000  plane waves:    1155
 k-point     6 :   0.2857 0.1429 0.0000  plane waves:    1139
 k-point     7 :   0.4286 0.1429 0.0000  plane waves:    1157
 k-point     8 :  -0.4286 0.1429 0.0000  plane waves:    1152
 k-point     9 :  -0.2857 0.1429 0.0000  plane waves:    1146
 k-point    10 :  -0.1429 0.1429 0.0000  plane waves:    1153
 k-point    11 :   0.2857 0.2857 0.0000  plane waves:    1146
 k-point    12 :   0.4286 0.2857 0.0000  plane waves:    1144
 k-point    13 :  -0.4286 0.2857 0.0000  plane waves:    1147
 k-point    14 :  -0.2857 0.2857 0.0000  plane waves:    1137
 k-point    15 :   0.4286 0.4286 0.0000  plane waves:    1146
 k-point    16 :  -0.4286 0.4286 0.0000  plane waves:    1150
 k-point    17 :   0.4286 0.2857 0.1429  plane waves:    1142
 k-point    18 :  -0.4286 0.2857 0.1429  plane waves:    1146
 k-point    19 :  -0.4286 0.4286 0.1429  plane waves:    1150
 k-point    20 :  -0.2857 0.4286 0.1429  plane waves:    1162

 maximum and minimum number of plane-waves per node :      1173     1137

 maximum number of plane-waves:      1173
 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    44558. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       6811. kBytes
   fftplans                                :       1985. kBytes
   grid                                    :       4190. kBytes
   one-center                              :         31. kBytes
   wavefun                                 :       1541. 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         5235 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.521
 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      0.0383: real time      0.0383
    SETDIJ:  cpu time      0.1322: real time      0.1322
     EDDAV:  cpu time      0.3782: real time      0.3783
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5491: real time      0.5493

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.9080088E+02  (-0.9121498E+03)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.99301504
  Ewald energy   TEWEN  =     -1255.36621563
  -Hartree energ DENC   =      -689.37042512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.37099289
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00208823
  eigenvalues    EBANDS =        42.89677648
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        90.80088337 eV

  energy without entropy =       90.80297160  energy(sigma->0) =       90.80192748


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




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


     EDDAV:  cpu time      0.4042: real time      0.4045
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.4044: real time      0.4047

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.9231018E+02  (-0.8646521E+02)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.99301504
  Ewald energy   TEWEN  =     -1255.36621563
  -Hartree energ DENC   =      -689.37042512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.37099289
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -49.41548913
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.50929402 eV

  energy without entropy =       -1.50929402  energy(sigma->0) =       -1.50929402


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




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


     EDDAV:  cpu time      0.4372: real time      0.4374
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.4374: real time      0.4376

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.5702422E+01  (-0.5678786E+01)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.99301504
  Ewald energy   TEWEN  =     -1255.36621563
  -Hartree energ DENC   =      -689.37042512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.37099289
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -55.11791138
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.21171627 eV

  energy without entropy =       -7.21171627  energy(sigma->0) =       -7.21171627


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




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


     EDDAV:  cpu time      0.4245: real time      0.4246
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.4247: real time      0.4248

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.5962298E-01  (-0.5961033E-01)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.99301504
  Ewald energy   TEWEN  =     -1255.36621563
  -Hartree energ DENC   =      -689.37042512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.37099289
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -55.17753436
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.27133925 eV

  energy without entropy =       -7.27133925  energy(sigma->0) =       -7.27133925


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




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


     EDDAV:  cpu time      0.4324: real time      0.4324
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0398: real time      0.0398
    MIXING:  cpu time      0.0017: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      0.4741: real time      0.4744

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.7327360E-03  (-0.7327226E-03)
 number of electron      18.0000017 magnetization 
 augmentation part        7.1213390 magnetization 

 Broyden mixing:
  rms(total) = 0.69363E+00    rms(broyden)= 0.69363E+00
  rms(prec ) = 0.12620E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.99301504
  Ewald energy   TEWEN  =     -1255.36621563
  -Hartree energ DENC   =      -689.37042512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.37099289
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -55.17826709
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.27207198 eV

  energy without entropy =       -7.27207198  energy(sigma->0) =       -7.27207198


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




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


    POTLOK:  cpu time      0.0359: real time      0.0359
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.4887: real time      0.4887
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0395: real time      0.0395
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      0.6970: real time      0.6971

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.4074987E+00  (-0.7288738E-01)
 number of electron      18.0000017 magnetization 
 augmentation part        7.2378838 magnetization 

 Broyden mixing:
  rms(total) = 0.54230E+00    rms(broyden)= 0.54230E+00
  rms(prec ) = 0.64374E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0388
  2.0388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.99301504
  Ewald energy   TEWEN  =     -1255.36621563
  -Hartree energ DENC   =      -682.71381733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.35517283
  PAW double counting   =      1808.76409119    -1980.73580387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.81464571
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.86457329 eV

  energy without entropy =       -6.86457329  energy(sigma->0) =       -6.86457329


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




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


    POTLOK:  cpu time      0.0353: real time      0.0354
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.4211: real time      0.4211
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0370: real time      0.0370
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      0.6267: real time      0.6267

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.2009609E-01  (-0.2586900E-01)
 number of electron      18.0000017 magnetization 
 augmentation part        7.2217103 magnetization 

 Broyden mixing:
  rms(total) = 0.27340E+00    rms(broyden)= 0.27340E+00
  rms(prec ) = 0.30635E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7299
  0.9246  2.5353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.99301504
  Ewald energy   TEWEN  =     -1255.36621563
  -Hartree energ DENC   =      -683.91897549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.54758292
  PAW double counting   =      1983.41006101    -2157.63929659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -60.52427865
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84447721 eV

  energy without entropy =       -6.84447721  energy(sigma->0) =       -6.84447721


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




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


    POTLOK:  cpu time      0.0328: real time      0.0329
    SETDIJ:  cpu time      0.1310: real time      0.1310
     EDDAV:  cpu time      0.4206: real time      0.4206
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0371: real time      0.0371
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      0.6235: real time      0.6235

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.7018919E-03  (-0.5098099E-03)
 number of electron      18.0000017 magnetization 
 augmentation part        7.2226989 magnetization 

 Broyden mixing:
  rms(total) = 0.71994E-01    rms(broyden)= 0.71994E-01
  rms(prec ) = 0.86648E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5434
  2.4284  0.9622  1.2397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.99301504
  Ewald energy   TEWEN  =     -1255.36621563
  -Hartree energ DENC   =      -683.10102688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.56306524
  PAW double counting   =      2130.16487965    -2305.07448175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -60.67664117
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84377532 eV

  energy without entropy =       -6.84377532  energy(sigma->0) =       -6.84377532


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




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


    POTLOK:  cpu time      0.0326: real time      0.0327
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.4179: real time      0.4180
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0368: real time      0.0368
    MIXING:  cpu time      0.0019: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      0.6204: real time      0.6208

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.2459406E-03  (-0.1207861E-03)
 number of electron      18.0000017 magnetization 
 augmentation part        7.2224239 magnetization 

 Broyden mixing:
  rms(total) = 0.99820E-02    rms(broyden)= 0.99820E-02
  rms(prec ) = 0.14565E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8746
  2.6364  2.6364  0.9684  1.2572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.99301504
  Ewald energy   TEWEN  =     -1255.36621563
  -Hartree energ DENC   =      -682.79493515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.56305399
  PAW double counting   =      2184.89852796    -2360.04821306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -60.74288458
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84402126 eV

  energy without entropy =       -6.84402126  energy(sigma->0) =       -6.84402126


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




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


    POTLOK:  cpu time      0.0329: real time      0.0329
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.4356: real time      0.4357
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0369: real time      0.0369
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      0.6383: real time      0.6384

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.1710623E-03  (-0.2321093E-04)
 number of electron      18.0000017 magnetization 
 augmentation part        7.2228959 magnetization 

 Broyden mixing:
  rms(total) = 0.51489E-02    rms(broyden)= 0.51489E-02
  rms(prec ) = 0.70234E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7229
  2.6969  2.6229  1.3165  0.9483  1.0299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.99301504
  Ewald energy   TEWEN  =     -1255.36621563
  -Hartree energ DENC   =      -682.84577108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.56250997
  PAW double counting   =      2172.26829799    -2347.36945251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -60.74020628
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84419232 eV

  energy without entropy =       -6.84419232  energy(sigma->0) =       -6.84419232


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




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


    POTLOK:  cpu time      0.0332: real time      0.0333
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.4030: real time      0.4030
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0393: real time      0.0393
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      0.6088: real time      0.6089

 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.8984940E-05  (-0.3451809E-05)
 number of electron      18.0000017 magnetization 
 augmentation part        7.2224620 magnetization 

 Broyden mixing:
  rms(total) = 0.74519E-03    rms(broyden)= 0.74518E-03
  rms(prec ) = 0.12780E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5656
  2.6202  2.6202  1.4066  1.0905  0.9707  0.6854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.99301504
  Ewald energy   TEWEN  =     -1255.36621563
  -Hartree energ DENC   =      -682.87444074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.56604168
  PAW double counting   =      2176.11253062    -2351.25162491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -60.67711956
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84418333 eV

  energy without entropy =       -6.84418333  energy(sigma->0) =       -6.84418333


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




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


    POTLOK:  cpu time      0.0354: real time      0.0355
    SETDIJ:  cpu time      0.1315: real time      0.1315
     EDDAV:  cpu time      0.4460: real time      0.4460
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.6131: real time      0.6132

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.4316360E-06  (-0.3786697E-06)
 number of electron      18.0000017 magnetization 
 augmentation part        7.2224620 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.99301504
  Ewald energy   TEWEN  =     -1255.36621563
  -Hartree energ DENC   =      -682.87874100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.56639631
  PAW double counting   =      2175.93841272    -2351.07458393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -60.67609745
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84418377 eV

  energy without entropy =       -6.84418377  energy(sigma->0) =       -6.84418377


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




 average (electrostatic) potential at core
  the test charge radii are     0.9698  0.9521
  (the norm of the test charge is              1.0000)
       1 -88.5421       2 -36.2245
 
 
 
 E-fermi :   2.4021     XC(G=0):  -9.6523     alpha+bet : -8.0951

 val. band max:        2.1515728097   @ k =   0.0000   0.0000   0.0000
 cond. band min:       4.2862661755   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      2.1346933658
 Fermi energy:         2.4021341714

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0215      2.00000
      2      -4.2070      2.00000
      3      -4.2070      2.00000
      4      -4.2070      2.00000
      5      -3.7033      2.00000
      6      -3.7033      2.00000
      7       2.1516      2.00000
      8       2.1516      2.00000
      9       2.1516      2.00000
     10       4.2863      0.00000
     11       8.5445      0.00000
     12       8.5445      0.00000
     13       8.5445      0.00000
     14      13.9195      0.00000
     15      13.9195      0.00000
     16      14.0483      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8693      2.00000
      2      -4.2045      2.00000
      3      -4.1799      2.00000
      4      -4.1799      2.00000
      5      -3.7052      2.00000
      6      -3.7052      2.00000
      7       0.7918      2.00000
      8       1.9623      2.00000
      9       1.9623      2.00000
     10       5.2405      0.00000
     11       8.4745      0.00000
     12       8.8633      0.00000
     13       8.8633      0.00000
     14      13.2310      0.00000
     15      13.2310      0.00000
     16      14.9056      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4913      2.00000
      2      -4.1265      2.00000
      3      -4.1265      2.00000
      4      -4.1223      2.00000
      5      -3.6981      2.00000
      6      -3.6981      2.00000
      7      -1.1648      2.00000
      8       1.5855      2.00000
      9       1.5855      2.00000
     10       5.6425      0.00000
     11       9.2045      0.00000
     12       9.2045      0.00000
     13       9.4786      0.00000
     14      13.3194      0.00000
     15      13.3194      0.00000
     16      14.1855      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1413      2.00000
      2      -4.0946      2.00000
      3      -4.0946      2.00000
      4      -3.7564      2.00000
      5      -3.6770      2.00000
      6      -3.6770      2.00000
      7      -2.7450      2.00000
      8       1.3164      2.00000
      9       1.3164      2.00000
     10       5.4996      0.00000
     11       9.1067      0.00000
     12       9.1067      0.00000
     13      10.8449      0.00000
     14      14.1540      0.00000
     15      14.9578      0.00000
     16      14.9578      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8184      2.00000
      2      -4.2324      2.00000
      3      -4.1558      2.00000
      4      -4.1558      2.00000
      5      -3.7244      2.00000
      6      -3.6889      2.00000
      7       0.8661      2.00000
      8       1.6308      2.00000
      9       1.6308      2.00000
     10       5.7026      0.00000
     11       7.6666      0.00000
     12       9.3569      0.00000
     13       9.3569      0.00000
     14      11.9425      0.00000
     15      14.1816      0.00000
     16      15.6913      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5139      2.00000
      2      -4.2121      2.00000
      3      -4.0964      2.00000
      4      -4.0920      2.00000
      5      -3.7287      2.00000
      6      -3.6758      2.00000
      7      -0.5992      2.00000
      8       1.1957      2.00000
      9       1.2283      2.00000
     10       6.3901      0.00000
     11       7.6900      0.00000
     12       9.6305      0.00000
     13       9.9792      0.00000
     14      11.9894      0.00000
     15      14.3179      0.00000
     16      15.9752      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.1443      2.00000
      2      -4.1148      2.00000
      3      -4.0553      2.00000
      4      -3.9242      2.00000
      5      -3.6672      2.00000
      6      -3.6650      2.00000
      7      -2.1896      2.00000
      8       0.7153      2.00000
      9       0.9702      2.00000
     10       6.3337      0.00000
     11       8.4162      0.00000
     12       9.9150      0.00000
     13      10.0759      0.00000
     14      13.6126      0.00000
     15      15.4729      0.00000
     16      15.5553      0.00000

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0179      2.00000
      2      -4.0881      2.00000
      3      -4.0535      2.00000
      4      -3.7358      2.00000
      5      -3.6813      2.00000
      6      -3.4951      2.00000
      7      -2.9137      2.00000
      8       0.3846      2.00000
      9       1.0846      2.00000
     10       6.3337      0.00000
     11       8.5017      0.00000
     12       9.6473      0.00000
     13      11.0036      0.00000
     14      14.4967      0.00000
     15      14.6488      0.00000
     16      15.8416      0.00000

 k-point     9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2616      2.00000
      2      -4.0964      2.00000
      3      -4.0879      2.00000
      4      -4.0185      2.00000
      5      -3.7152      2.00000
      6      -3.6610      2.00000
      7      -1.6973      2.00000
      8       0.4448      2.00000
      9       1.4713      2.00000
     10       6.4704      0.00000
     11       8.8432      0.00000
     12       9.5097      0.00000
     13       9.6383      0.00000
     14      12.6789      0.00000
     15      15.1507      0.00000
     16      15.7368      0.00000

 k-point    10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.6401      2.00000
      2      -4.1885      2.00000
      3      -4.1463      2.00000
      4      -4.1281      2.00000
      5      -3.7218      2.00000
      6      -3.6866      2.00000
      7      -0.1804      2.00000
      8       1.0579      2.00000
      9       1.8788      2.00000
     10       6.1306      0.00000
     11       8.3026      0.00000
     12       9.1157      0.00000
     13       9.4099      0.00000
     14      12.2391      0.00000
     15      13.7105      0.00000
     16      16.2220      0.00000

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.3135      2.00000
      2      -4.2602      2.00000
      3      -4.0204      2.00000
      4      -4.0204      2.00000
      5      -3.7392      2.00000
      6      -3.6566      2.00000
      7      -0.8280      2.00000
      8       0.6730      2.00000
      9       0.6730      2.00000
     10       6.3946      0.00000
     11       6.7483      0.00000
     12      11.1202      0.00000
     13      11.2379      0.00000
     14      11.2379      0.00000
     15      14.9022      0.00000
     16      18.6399      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0168      2.00000
      2      -4.1972      2.00000
      3      -3.9609      2.00000
      4      -3.9378      2.00000
      5      -3.6497      2.00000
      6      -3.6476      2.00000
      7      -1.7872      2.00000
      8       0.0041      2.00000
      9       0.3895      2.00000
     10       6.2978      0.00000
     11       7.1715      0.00000
     12      10.6590      0.00000
     13      11.6877      0.00000
     14      13.4583      0.00000
     15      15.7417      0.00000
     16      17.5542      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.8556      2.00000
      2      -4.1104      2.00000
      3      -3.9583      2.00000
      4      -3.8040      2.00000
      5      -3.6709      2.00000
      6      -3.4036      2.00000
      7      -2.5501      2.00000
      8      -0.7219      2.00000
      9       0.5123      2.00000
     10       6.4730      0.00000
     11       8.4200      0.00000
     12      10.8087      0.00000
     13      11.2345      0.00000
     14      13.3121      0.00000
     15      14.8015      0.00000
     16      17.6032      0.00000

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.9743      2.00000
      2      -4.0841      2.00000
      3      -4.0116      2.00000
      4      -3.7914      2.00000
      5      -3.7080      2.00000
      6      -3.5987      2.00000
      7      -2.1728      2.00000
      8      -0.7400      2.00000
      9       0.9720      2.00000
     10       6.9156      0.00000
     11       8.8272      0.00000
     12      10.0922      0.00000
     13      10.4897      0.00000
     14      13.0373      0.00000
     15      14.0716      0.00000
     16      18.0239      0.00000

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -9.8450      2.00000
      2      -4.2427      2.00000
      3      -3.8833      2.00000
      4      -3.8833      2.00000
      5      -3.6307      2.00000
      6      -3.5753      2.00000
      7      -2.1650      2.00000
      8       0.0084      2.00000
      9       0.0084      2.00000
     10       5.6469      0.00000
     11       6.3180      0.00000
     12      12.7532      0.00000
     13      13.5016      0.00000
     14      13.5016      0.00000
     15      15.7211      0.00000
     16      17.4738      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -9.7717      2.00000
      2      -4.1857      2.00000
      3      -3.8818      2.00000
      4      -3.8534      2.00000
      5      -3.6427      2.00000
      6      -3.4176      2.00000
      7      -2.4415      2.00000
      8      -0.5527      2.00000
      9       0.0590      2.00000
     10       5.9213      0.00000
     11       6.9208      0.00000
     12      12.3454      0.00000
     13      13.0568      0.00000
     14      13.7155      0.00000
     15      15.5408      0.00000
     16      17.0377      0.00000

 k-point    17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -10.2085      2.00000
      2      -4.1561      2.00000
      3      -4.0524      2.00000
      4      -3.9926      2.00000
      5      -3.7116      2.00000
      6      -3.6551      2.00000
      7      -1.3977      2.00000
      8       0.0957      2.00000
      9       0.9938      2.00000
     10       7.1853      0.00000
     11       7.5495      0.00000
     12       9.2296      0.00000
     13      11.0307      0.00000
     14      12.3772      0.00000
     15      15.6697      0.00000
     16      17.1743      0.00000

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -9.9374      2.00000
      2      -4.0794      2.00000
      3      -4.0156      2.00000
      4      -3.8089      2.00000
      5      -3.6850      2.00000
      6      -3.5259      2.00000
      7      -2.4096      2.00000
      8      -0.3967      2.00000
      9       0.5813      2.00000
     10       7.2641      0.00000
     11       8.0920      0.00000
     12       9.5913      0.00000
     13      11.4329      0.00000
     14      13.1098      0.00000
     15      15.4474      0.00000
     16      16.9288      0.00000

 k-point    19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1      -9.8259      2.00000
      2      -4.1397      2.00000
      3      -3.9336      2.00000
      4      -3.8480      2.00000
      5      -3.6615      2.00000
      6      -3.4694      2.00000
      7      -2.2726      2.00000
      8      -0.4461      2.00000
      9      -0.1204      2.00000
     10       6.7703      0.00000
     11       7.2640      0.00000
     12      10.5819      0.00000
     13      12.5539      0.00000
     14      13.6610      0.00000
     15      16.1702      0.00000
     16      16.9980      0.00000

 k-point    20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1      -9.7911      2.00000
      2      -4.0836      2.00000
      3      -3.9417      2.00000
      4      -3.7667      2.00000
      5      -3.7173      2.00000
      6      -3.3358      2.00000
      7      -2.4645      2.00000
      8      -0.9129      2.00000
      9      -0.0213      2.00000
     10       7.2580      0.00000
     11       8.3816      0.00000
     12      10.1408      0.00000
     13      11.1048      0.00000
     14      13.6838      0.00000
     15      15.3570      0.00000
     16      17.5157      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
 40.198  46.166  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 46.166  53.022  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   8.371   0.000   0.000  11.346   0.000   0.000
 -0.000  -0.000   0.000   8.371   0.000   0.000  11.346   0.000
 -0.000  -0.000   0.000   0.000   8.371   0.000   0.000  11.346
 -0.000  -0.000  11.346   0.000   0.000  15.397   0.000   0.000
 -0.000  -0.000   0.000  11.346   0.000   0.000  15.397   0.000
 -0.000  -0.000   0.000   0.000  11.346   0.000   0.000  15.397
 total augmentation occupancy for first ion, spin component:           1
 11.572  -7.172  -0.000   0.000   0.000   0.000   0.000   0.000
 -7.172   5.098   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   3.827  -0.000   0.000  -1.116   0.000  -0.000
  0.000   0.000  -0.000   3.827   0.000   0.000  -1.116   0.000
  0.000   0.000   0.000   0.000   3.827  -0.000  -0.000  -1.116
  0.000   0.000  -1.116   0.000  -0.000   0.378  -0.000   0.000
  0.000  -0.000   0.000  -1.116  -0.000  -0.000   0.378   0.000
  0.000  -0.000  -0.000   0.000  -1.116   0.000   0.000   0.378


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


    CHARGE:  cpu time      0.0369: real time      0.0369
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0148: real time      0.0148
    STRESS:  cpu time      0.1676: real time      0.1676
    FORCOR:  cpu time      0.0352: real time      0.0352
    FORHAR:  cpu time      0.0079: real time      0.0081
    MIXING:  cpu time      0.0018: real time      0.0018
    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    71.99302    71.99302    71.99302
  Ewald    -418.45556  -418.45556  -418.45556    -0.00000     0.00000     0.00000
  Hartree   227.62786   227.62786   227.62786     0.00000     0.00000     0.00000
  E(xc)     -93.59656   -93.59656   -93.59656     0.00000     0.00000     0.00000
  Local      -2.15050    -2.15050    -2.15050     0.00007     0.00007     0.00007
  n-local    40.56435    41.06366    38.27298     1.73825    -1.20224     0.72730
  augment    23.31231    23.31231    23.31231    -0.00004    -0.00004    -0.00004
  Kinetic   153.45824   152.99317   149.02633     3.90768    -2.32747     1.63779
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.52347     0.52347     0.52347    -0.00000     0.00000    -0.00000
  in kB      21.35848    21.35848    21.35848    -0.00000     0.00000    -0.00000
  external pressure =       21.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       39.27
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.697750000  2.697750000    -0.185339635  0.185339635  0.185339635
     2.697750000  0.000000000  2.697750000     0.185339635 -0.185339635  0.185339635
     2.697750000  2.697750000  0.000000000     0.185339635  0.185339635 -0.185339635

  length of vectors
     3.815194638  3.815194638  3.815194638     0.321017664  0.321017664  0.321017664


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.508E-06 -.508E-06 -.545E-06   -.538E-14 -.575E-14 0.934E-14   0.741E-16 0.130E-15 0.662E-16   0.128E-08 0.128E-08 0.128E-08
   0.437E-06 0.437E-06 0.419E-06   0.628E-14 0.239E-14 -.117E-13   0.235E-16 0.201E-16 0.129E-16   0.396E-08 0.396E-08 0.396E-08
 -----------------------------------------------------------------------------------------------
   -.705E-07 -.705E-07 -.125E-06   0.898E-15 -.335E-14 -.232E-14   0.977E-16 0.150E-15 0.792E-16   0.524E-08 0.524E-08 0.524E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34888      1.34888      1.34888        -0.000000     -0.000000     -0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.84418377 eV

  energy  without entropy=       -6.84418377  energy(sigma->0) =       -6.84418377
 


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


    POTLOK:  cpu time      0.1662: real time      0.1662


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


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


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


    HAMIL1:  cpu time      0.0500: real time      0.0504
    LRDIAG:  cpu time      0.0126: real time      0.0127
    LRDIIS:  cpu time      0.4012: real time      0.4057
    --------------------------------------------
      LOOP:  cpu time      0.4638: real time      0.4689

  free energy    TOTEN  =       -52.14775926 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0494: real time      0.0500
    LRDIAG:  cpu time      0.0124: real time      0.0125
    LRDIIS:  cpu time      0.4038: real time      0.4039
    --------------------------------------------
      LOOP:  cpu time      0.4657: real time      0.4663

  free energy    TOTEN  =       -50.92230531 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0489: real time      0.0493
    LRDIAG:  cpu time      0.0118: real time      0.0118
    LRDIIS:  cpu time      0.4205: real time      0.4211
    --------------------------------------------
      LOOP:  cpu time      0.4812: real time      0.4822

  free energy    TOTEN  =       -51.12323094 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0122: real time      0.0126
    LRDIIS:  cpu time      0.4323: real time      0.4324
    --------------------------------------------
      LOOP:  cpu time      0.4445: real time      0.4450

  free energy    TOTEN  =       -51.12964657 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0120: real time      0.0124
    LRDIIS:  cpu time      0.4405: real time      0.4406
    --------------------------------------------
      LOOP:  cpu time      0.4526: real time      0.4530

  free energy    TOTEN  =       -51.12964372 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0165: real time      0.0169
    LRDIIS:  cpu time      0.4423: real time      0.4424
    --------------------------------------------
      LOOP:  cpu time      0.4587: real time      0.4592

  free energy    TOTEN  =       -51.12990974 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0122: real time      0.0126
    LRDIIS:  cpu time      0.4524: real time      0.4526
    --------------------------------------------
      LOOP:  cpu time      0.4646: real time      0.4651

  free energy    TOTEN  =       -51.12988398 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0121: real time      0.0124
    LRDIIS:  cpu time      0.4024: real time      0.4025
    --------------------------------------------
      LOOP:  cpu time      0.4146: real time      0.4150

  free energy    TOTEN  =       -51.12990172 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0122: real time      0.0125
    LRDIIS:  cpu time      0.3674: real time      0.3675
    --------------------------------------------
      LOOP:  cpu time      0.3796: real time      0.3800

  free energy    TOTEN  =       -51.12990170 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0122: real time      0.0125
    LRDIIS:  cpu time      0.3311: real time      0.3312
    --------------------------------------------
      LOOP:  cpu time      0.3433: real time      0.3437

  free energy    TOTEN  =       -51.12990367 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0122: real time      0.0125
    LRDIIS:  cpu time      0.3069: real time      0.3070
    --------------------------------------------
      LOOP:  cpu time      0.3190: real time      0.3194

  free energy    TOTEN  =       -51.12990378 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0122: real time      0.0125
    LRDIIS:  cpu time      0.2657: real time      0.2658
    --------------------------------------------
      LOOP:  cpu time      0.2779: real time      0.2783

  free energy    TOTEN  =       -51.12990398 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0120: real time      0.0124
    LRDIIS:  cpu time      0.2349: real time      0.2350
    --------------------------------------------
      LOOP:  cpu time      0.2469: real time      0.2474

  free energy    TOTEN  =       -51.12990418 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0120: real time      0.0123
    LRDIIS:  cpu time      0.2241: real time      0.2242
    --------------------------------------------
      LOOP:  cpu time      0.2361: real time      0.2365

  free energy    TOTEN  =       -51.12990407 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0122: real time      0.0125
    LRDIIS:  cpu time      0.2142: real time      0.2144
    --------------------------------------------
      LOOP:  cpu time      0.2264: real time      0.2269

  free energy    TOTEN  =       -51.12990421 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0121: real time      0.0124
    LRDIIS:  cpu time      0.2139: real time      0.2140
    --------------------------------------------
      LOOP:  cpu time      0.2261: real time      0.2265

  free energy    TOTEN  =       -51.12990413 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.0507: real time      0.0508
    LRDIAG:  cpu time      0.0124: real time      0.0124
    LRDIIS:  cpu time      0.3937: real time      0.3938
    --------------------------------------------
      LOOP:  cpu time      0.4569: real time      0.4572

  free energy    TOTEN  =       -52.99707973 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0494: real time      0.0499
    LRDIAG:  cpu time      0.0124: real time      0.0124
    LRDIIS:  cpu time      0.4027: real time      0.4029
    --------------------------------------------
      LOOP:  cpu time      0.4646: real time      0.4651

  free energy    TOTEN  =       -52.08791532 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0481: real time      0.0485
    LRDIAG:  cpu time      0.0118: real time      0.0118
    LRDIIS:  cpu time      0.4211: real time      0.4212
    --------------------------------------------
      LOOP:  cpu time      0.4810: real time      0.4815

  free energy    TOTEN  =       -52.22569332 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0122: real time      0.0126
    LRDIIS:  cpu time      0.4331: real time      0.4332
    --------------------------------------------
      LOOP:  cpu time      0.4452: real time      0.4458

  free energy    TOTEN  =       -52.23166617 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0122: real time      0.0127
    LRDIIS:  cpu time      0.4378: real time      0.4379
    --------------------------------------------
      LOOP:  cpu time      0.4500: real time      0.4506

  free energy    TOTEN  =       -52.23167122 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0121: real time      0.0126
    LRDIIS:  cpu time      0.4359: real time      0.4360
    --------------------------------------------
      LOOP:  cpu time      0.4480: real time      0.4486

  free energy    TOTEN  =       -52.23193657 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0122: real time      0.0126
    LRDIIS:  cpu time      0.4525: real time      0.4526
    --------------------------------------------
      LOOP:  cpu time      0.4647: real time      0.4653

  free energy    TOTEN  =       -52.23191094 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0140: real time      0.0144
    LRDIIS:  cpu time      0.4065: real time      0.4066
    --------------------------------------------
      LOOP:  cpu time      0.4204: real time      0.4209

  free energy    TOTEN  =       -52.23192949 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0127
    LRDIIS:  cpu time      0.3591: real time      0.3592
    --------------------------------------------
      LOOP:  cpu time      0.3714: real time      0.3719

  free energy    TOTEN  =       -52.23192918 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0122: real time      0.0125
    LRDIIS:  cpu time      0.3324: real time      0.3325
    --------------------------------------------
      LOOP:  cpu time      0.3445: real time      0.3450

  free energy    TOTEN  =       -52.23193074 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0126
    LRDIIS:  cpu time      0.2848: real time      0.2849
    --------------------------------------------
      LOOP:  cpu time      0.2970: real time      0.2974

  free energy    TOTEN  =       -52.23193094 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.0496: real time      0.0497
    LRDIAG:  cpu time      0.0123: real time      0.0123
    LRDIIS:  cpu time      0.3567: real time      0.3569
    --------------------------------------------
      LOOP:  cpu time      0.4188: real time      0.4191

  free energy    TOTEN  =       -39.06107937 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0480: real time      0.0485
    LRDIAG:  cpu time      0.0123: real time      0.0123
    LRDIIS:  cpu time      0.4183: real time      0.4184
    --------------------------------------------
      LOOP:  cpu time      0.4786: real time      0.4792

  free energy    TOTEN  =       -41.67955540 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0495: real time      0.0499
    LRDIAG:  cpu time      0.0119: real time      0.0120
    LRDIIS:  cpu time      0.4135: real time      0.4136
    --------------------------------------------
      LOOP:  cpu time      0.4749: real time      0.4754

  free energy    TOTEN  =       -41.87289705 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0126
    LRDIIS:  cpu time      0.4204: real time      0.4205
    --------------------------------------------
      LOOP:  cpu time      0.4327: real time      0.4332

  free energy    TOTEN  =       -41.87652910 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0122: real time      0.0125
    LRDIIS:  cpu time      0.4380: real time      0.4382
    --------------------------------------------
      LOOP:  cpu time      0.4502: real time      0.4507

  free energy    TOTEN  =       -41.87859058 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0121: real time      0.0124
    LRDIIS:  cpu time      0.4330: real time      0.4331
    --------------------------------------------
      LOOP:  cpu time      0.4451: real time      0.4455

  free energy    TOTEN  =       -41.87860481 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0122: real time      0.0125
    LRDIIS:  cpu time      0.4323: real time      0.4324
    --------------------------------------------
      LOOP:  cpu time      0.4445: real time      0.4449

  free energy    TOTEN  =       -41.87863014 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0120: real time      0.0124
    LRDIIS:  cpu time      0.3945: real time      0.3946
    --------------------------------------------
      LOOP:  cpu time      0.4066: real time      0.4070

  free energy    TOTEN  =       -41.87863100 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       =     5.3955000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.6977500000,   2.6977500000)
 A2 = (   2.6977500000,   0.0000000000,   2.6977500000)
 A3 = (   2.6977500000,   2.6977500000,   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 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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      0.3352: real time      0.3352
    HAMIL1:  cpu time      0.0990: real time      0.0991
    LRDIAG:  cpu time      0.0158: real time      0.0158
    LRDIIS:  cpu time      0.3274: real time      0.3274
    LRDIAG:  cpu time      0.0123: real time      0.0123
    --------------------------------------------
      LOOP:  cpu time      0.7899: real time      0.7902

 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 =        -0.65612479
  ---------------------------------------------------
  free energy    TOTEN  =        -0.65612479 eV

  energy without entropy =       -0.65612479


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


   POT+DIJ:  cpu time      0.3259: real time      0.3261
    HAMIL1:  cpu time      0.0979: real time      0.0979
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      0.4053: real time      0.4055
    LRDIAG:  cpu time      0.0127: real time      0.0127
    --------------------------------------------
      LOOP:  cpu time      0.8579: real time      0.8584

 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 =        -0.69007601
  ---------------------------------------------------
  free energy    TOTEN  =        -0.69007601 eV

  energy without entropy =       -0.69007601


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


   POT+DIJ:  cpu time      0.3272: real time      0.3272
    HAMIL1:  cpu time      0.0985: real time      0.0985
    LRDIAG:  cpu time      0.0161: real time      0.0161
    LRDIIS:  cpu time      0.4099: real time      0.4100
    LRDIAG:  cpu time      0.0118: real time      0.0118
    --------------------------------------------
      LOOP:  cpu time      0.8638: real time      0.8641

 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 =        -0.69046260
  ---------------------------------------------------
  free energy    TOTEN  =        -0.69046260 eV

  energy without entropy =       -0.69046260


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


   POT+DIJ:  cpu time      0.3259: real time      0.3259
    HAMIL1:  cpu time      0.0986: real time      0.0986
    LRDIAG:  cpu time      0.0161: real time      0.0161
    LRDIIS:  cpu time      0.4171: real time      0.4171
    LRDIAG:  cpu time      0.0119: real time      0.0119
    --------------------------------------------
      LOOP:  cpu time      0.8698: real time      0.8699

 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 =        -0.69047013
  ---------------------------------------------------
  free energy    TOTEN  =        -0.69047013 eV

  energy without entropy =       -0.69047013


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


   POT+DIJ:  cpu time      0.3272: real time      0.3272
    HAMIL1:  cpu time      0.0965: real time      0.0965
    LRDIAG:  cpu time      0.0156: real time      0.0156
    LRDIIS:  cpu time      0.4165: real time      0.4166
    LRDIAG:  cpu time      0.0121: real time      0.0121
    --------------------------------------------
      LOOP:  cpu time      0.8680: real time      0.8683

 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 =        -0.69047013
  ---------------------------------------------------
  free energy    TOTEN  =        -0.69047013 eV

  energy without entropy =       -0.69047013


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


 change of polarisation eV/A/(eV/A) component  1 :     1.381     0.602     0.161
 dielectric tensor                  component  1 :     7.364     2.773     0.740


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


 Linear response to external field (no local field effect), progress :
  Direction:   2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.3955000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.6977500000,   2.6977500000)
 A2 = (   2.6977500000,   0.0000000000,   2.6977500000)
 A3 = (   2.6977500000,   2.6977500000,   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 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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


   POT+DIJ:  cpu time      0.3291: real time      0.3291
    HAMIL1:  cpu time      0.0984: real time      0.0985
    LRDIAG:  cpu time      0.0160: real time      0.0160
    LRDIIS:  cpu time      0.3299: real time      0.3299
    LRDIAG:  cpu time      0.0127: real time      0.0127
    --------------------------------------------
      LOOP:  cpu time      0.7861: real time      0.7864

 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 =        -0.67264820
  ---------------------------------------------------
  free energy    TOTEN  =        -0.67264820 eV

  energy without entropy =       -0.67264820


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


   POT+DIJ:  cpu time      0.3268: real time      0.3269
    HAMIL1:  cpu time      0.0977: real time      0.0978
    LRDIAG:  cpu time      0.0158: real time      0.0158
    LRDIIS:  cpu time      0.4026: real time      0.4026
    LRDIAG:  cpu time      0.0127: real time      0.0127
    --------------------------------------------
      LOOP:  cpu time      0.8557: real time      0.8561

 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 =        -0.71139728
  ---------------------------------------------------
  free energy    TOTEN  =        -0.71139728 eV

  energy without entropy =       -0.71139728


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


   POT+DIJ:  cpu time      0.3263: real time      0.3263
    HAMIL1:  cpu time      0.0996: real time      0.0996
    LRDIAG:  cpu time      0.0158: real time      0.0158
    LRDIIS:  cpu time      0.4131: real time      0.4131
    LRDIAG:  cpu time      0.0120: real time      0.0120
    --------------------------------------------
      LOOP:  cpu time      0.8670: real time      0.8672

 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 =        -0.71176745
  ---------------------------------------------------
  free energy    TOTEN  =        -0.71176745 eV

  energy without entropy =       -0.71176745


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


   POT+DIJ:  cpu time      0.3254: real time      0.3255
    HAMIL1:  cpu time      0.0994: real time      0.0994
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      0.4139: real time      0.4140
    LRDIAG:  cpu time      0.0121: real time      0.0121
    --------------------------------------------
      LOOP:  cpu time      0.8669: real time      0.8671

 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 =        -0.71177371
  ---------------------------------------------------
  free energy    TOTEN  =        -0.71177371 eV

  energy without entropy =       -0.71177371


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


   POT+DIJ:  cpu time      0.3263: real time      0.3263
    HAMIL1:  cpu time      0.1000: real time      0.1000
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      0.4201: real time      0.4202
    LRDIAG:  cpu time      0.0121: real time      0.0121
    --------------------------------------------
      LOOP:  cpu time      0.8746: real time      0.8749

 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 =        -0.71177376
  ---------------------------------------------------
  free energy    TOTEN  =        -0.71177376 eV

  energy without entropy =       -0.71177376


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


 change of polarisation eV/A/(eV/A) component  2 :     0.602     1.424    -0.203
 dielectric tensor                  component  2 :     2.773     7.560    -0.938


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


 Linear response to external field (no local field effect), progress :
  Direction:   3
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.3955000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.6977500000,   2.6977500000)
 A2 = (   2.6977500000,   0.0000000000,   2.6977500000)
 A3 = (   2.6977500000,   2.6977500000,   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 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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


   POT+DIJ:  cpu time      0.3261: real time      0.3261
    HAMIL1:  cpu time      0.0988: real time      0.0988
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      0.3216: real time      0.3216
    LRDIAG:  cpu time      0.0126: real time      0.0126
    --------------------------------------------
      LOOP:  cpu time      0.7750: real time      0.7753

 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 =        -0.35673632
  ---------------------------------------------------
  free energy    TOTEN  =        -0.35673632 eV

  energy without entropy =       -0.35673632


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


   POT+DIJ:  cpu time      0.3264: real time      0.3264
    HAMIL1:  cpu time      0.0982: real time      0.0983
    LRDIAG:  cpu time      0.0161: real time      0.0161
    LRDIIS:  cpu time      0.4110: real time      0.4111
    LRDIAG:  cpu time      0.0125: real time      0.0125
    --------------------------------------------
      LOOP:  cpu time      0.8644: real time      0.8647

 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 =        -0.37976982
  ---------------------------------------------------
  free energy    TOTEN  =        -0.37976982 eV

  energy without entropy =       -0.37976982


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


   POT+DIJ:  cpu time      0.3270: real time      0.3270
    HAMIL1:  cpu time      0.0998: real time      0.0998
    LRDIAG:  cpu time      0.0162: real time      0.0162
    LRDIIS:  cpu time      0.4070: real time      0.4071
    LRDIAG:  cpu time      0.0120: real time      0.0120
    --------------------------------------------
      LOOP:  cpu time      0.8623: real time      0.8625

 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 =        -0.38000919
  ---------------------------------------------------
  free energy    TOTEN  =        -0.38000919 eV

  energy without entropy =       -0.38000919


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


   POT+DIJ:  cpu time      0.3252: real time      0.3253
    HAMIL1:  cpu time      0.1003: real time      0.1004
    LRDIAG:  cpu time      0.0164: real time      0.0164
    LRDIIS:  cpu time      0.4067: real time      0.4067
    LRDIAG:  cpu time      0.0121: real time      0.0121
    --------------------------------------------
      LOOP:  cpu time      0.8608: real time      0.8611

 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 =        -0.38001591
  ---------------------------------------------------
  free energy    TOTEN  =        -0.38001591 eV

  energy without entropy =       -0.38001591


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


   POT+DIJ:  cpu time      0.3271: real time      0.3271
    HAMIL1:  cpu time      0.0995: real time      0.0995
    LRDIAG:  cpu time      0.0161: real time      0.0161
    LRDIIS:  cpu time      0.4153: real time      0.4158
    LRDIAG:  cpu time      0.0119: real time      0.0119
    --------------------------------------------
      LOOP:  cpu time      0.8701: real time      0.8707

 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 =        -0.38001585
  ---------------------------------------------------
  free energy    TOTEN  =        -0.38001585 eV

  energy without entropy =       -0.38001585


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


 change of polarisation eV/A/(eV/A) component  3 :     0.160    -0.203     0.760
 dielectric tensor                  component  3 :     0.738    -0.937     4.502


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


  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.3955000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.6977500000,   2.6977500000)
 A2 = (   2.6977500000,   0.0000000000,   2.6977500000)
 A3 = (   2.6977500000,   2.6977500000,   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 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .


 Subroutine INISYM returns: Found 24 space group operations
 (whereof 24 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)
 ------------------------------------------------------
           6.475330     0.000000    -0.000000
           0.000000     6.475330    -0.000000
          -0.000000    -0.000000     6.475330
 ------------------------------------------------------



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


 Linear response to external field, progress :
  Direction:   1
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.3955000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.6977500000,   2.6977500000)
 A2 = (   2.6977500000,   0.0000000000,   2.6977500000)
 A3 = (   2.6977500000,   2.6977500000,   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 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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      0.3316: real time      0.3316
    HAMIL1:  cpu time      0.3106: real time      0.3106
    LRDIAG:  cpu time      0.0423: real time      0.0423
    LRDIIS:  cpu time      1.0235: real time      1.0236
    LRDIAG:  cpu time      0.0378: real time      0.0379
    --------------------------------------------
      LOOP:  cpu time      1.7459: real time      1.7465

 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 =        -0.56287845
  ---------------------------------------------------
  free energy    TOTEN  =        -0.56287845 eV

  energy without entropy =       -0.56287845


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


   POT+DIJ:  cpu time      0.3258: real time      0.3258
    HAMIL1:  cpu time      0.3127: real time      0.3128
    LRDIAG:  cpu time      0.0421: real time      0.0421
    LRDIIS:  cpu time      1.3272: real time      1.3273
    LRDIAG:  cpu time      0.0374: real time      0.0374
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2478: real time      2.2482

 Broyden mixing:
  rms(total) = 0.14711E+00    rms(broyden)= 0.14711E+00
  rms(prec ) = 0.37689E+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 =        -0.59375519
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59375519 eV

  energy without entropy =       -0.59375519


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


   POT+DIJ:  cpu time      0.3266: real time      0.3266
    HAMIL1:  cpu time      0.3120: real time      0.3123
    LRDIAG:  cpu time      0.0423: real time      0.0423
    LRDIIS:  cpu time      1.3151: real time      1.3153
    LRDIAG:  cpu time      0.0376: real time      0.0376
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2356: real time      2.2361

 Broyden mixing:
  rms(total) = 0.80027E-01    rms(broyden)= 0.80027E-01
  rms(prec ) = 0.18413E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0100
  2.0100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01513105
  -V(xc)+E(xc)   XCENC  =         0.00007913
  PAW double counting   =         0.10540622       -0.10572578
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.54938350
  ---------------------------------------------------
  free energy    TOTEN  =        -0.56475498 eV

  energy without entropy =       -0.56475498


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


   POT+DIJ:  cpu time      0.3260: real time      0.3261
    HAMIL1:  cpu time      0.3120: real time      0.3120
    LRDIAG:  cpu time      0.0423: real time      0.0423
    LRDIIS:  cpu time      1.3233: real time      1.3234
    LRDIAG:  cpu time      0.0381: real time      0.0381
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2439: real time      2.2444

 Broyden mixing:
  rms(total) = 0.22449E-01    rms(broyden)= 0.22449E-01
  rms(prec ) = 0.51484E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9988
  1.9988  1.9988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05201228
  -V(xc)+E(xc)   XCENC  =         0.00031737
  PAW double counting   =         0.41222291       -0.41319035
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.52775916
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58042152 eV

  energy without entropy =       -0.58042152


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


   POT+DIJ:  cpu time      0.3267: real time      0.3267
    HAMIL1:  cpu time      0.3177: real time      0.3177
    LRDIAG:  cpu time      0.0424: real time      0.0424
    LRDIIS:  cpu time      1.2843: real time      1.2847
    LRDIAG:  cpu time      0.0379: real time      0.0379
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2114: real time      2.2119

 Broyden mixing:
  rms(total) = 0.56025E-02    rms(broyden)= 0.56025E-02
  rms(prec ) = 0.91921E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9840
  2.3486  1.8017  1.8017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06409471
  -V(xc)+E(xc)   XCENC  =         0.00046774
  PAW double counting   =         0.51171203       -0.51293357
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53092512
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59577362 eV

  energy without entropy =       -0.59577362


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


   POT+DIJ:  cpu time      0.3254: real time      0.3255
    HAMIL1:  cpu time      0.3202: real time      0.3202
    LRDIAG:  cpu time      0.0424: real time      0.0424
    LRDIIS:  cpu time      1.3403: real time      1.3404
    LRDIAG:  cpu time      0.0375: real time      0.0375
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2686: real time      2.2689

 Broyden mixing:
  rms(total) = 0.23167E-02    rms(broyden)= 0.23167E-02
  rms(prec ) = 0.55508E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9429
  2.9273  1.1207  1.4495  2.2741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06560339
  -V(xc)+E(xc)   XCENC  =         0.00047358
  PAW double counting   =         0.47737219       -0.47857111
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.52999726
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59632599 eV

  energy without entropy =       -0.59632599


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


   POT+DIJ:  cpu time      0.3268: real time      0.3268
    HAMIL1:  cpu time      0.3118: real time      0.3119
    LRDIAG:  cpu time      0.0423: real time      0.0423
    LRDIIS:  cpu time      1.2977: real time      1.2981
    LRDIAG:  cpu time      0.0377: real time      0.0377
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2194: real time      2.2200

 Broyden mixing:
  rms(total) = 0.29232E-03    rms(broyden)= 0.29232E-03
  rms(prec ) = 0.55856E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8256
  3.0085  2.4387  1.3939  1.3939  0.8929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06588908
  -V(xc)+E(xc)   XCENC  =         0.00048492
  PAW double counting   =         0.46144841       -0.46263664
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53099171
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59758410 eV

  energy without entropy =       -0.59758410


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


   POT+DIJ:  cpu time      0.3247: real time      0.3248
    HAMIL1:  cpu time      0.3132: real time      0.3132
    LRDIAG:  cpu time      0.0423: real time      0.0423
    LRDIIS:  cpu time      1.3518: real time      1.3531
    LRDIAG:  cpu time      0.0380: real time      0.0380
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2728: real time      2.2743

 Broyden mixing:
  rms(total) = 0.15192E-03    rms(broyden)= 0.15192E-03
  rms(prec ) = 0.33098E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8674
  3.1067  2.5126  2.0977  1.5505  0.9685  0.9685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06586231
  -V(xc)+E(xc)   XCENC  =         0.00048505
  PAW double counting   =         0.45864376       -0.45983131
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53104976
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59761456 eV

  energy without entropy =       -0.59761456


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


   POT+DIJ:  cpu time      0.3249: real time      0.3249
    HAMIL1:  cpu time      0.3123: real time      0.3124
    LRDIAG:  cpu time      0.0420: real time      0.0420
    LRDIIS:  cpu time      1.3228: real time      1.3230
    LRDIAG:  cpu time      0.0381: real time      0.0381
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2429: real time      2.2433

 Broyden mixing:
  rms(total) = 0.52844E-04    rms(broyden)= 0.52844E-04
  rms(prec ) = 0.65889E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7559
  3.0729  2.4619  2.1783  1.5677  0.9279  1.0414  1.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06587115
  -V(xc)+E(xc)   XCENC  =         0.00048496
  PAW double counting   =         0.45923970       -0.46042940
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53103174
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59760763 eV

  energy without entropy =       -0.59760763


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


   POT+DIJ:  cpu time      0.3248: real time      0.3250
    HAMIL1:  cpu time      0.3141: real time      0.3141
    LRDIAG:  cpu time      0.0420: real time      0.0420
    LRDIIS:  cpu time      1.0453: real time      1.0455
    LRDIAG:  cpu time      0.0467: real time      0.0467
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9789: real time      1.9795

 Broyden mixing:
  rms(total) = 0.16055E-04    rms(broyden)= 0.16055E-04
  rms(prec ) = 0.36569E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8626
  3.0851  2.7437  2.4857  2.0868  1.5183  1.0112  1.0112  0.9586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06587654
  -V(xc)+E(xc)   XCENC  =         0.00048500
  PAW double counting   =         0.45966462       -0.46085438
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53103041
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59761171 eV

  energy without entropy =       -0.59761171


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


   POT+DIJ:  cpu time      0.3282: real time      0.3283
    HAMIL1:  cpu time      0.3262: real time      0.3263
    LRDIAG:  cpu time      0.0524: real time      0.0525
    LRDIIS:  cpu time      0.9941: real time      0.9942
    LRDIAG:  cpu time      0.0374: real time      0.0374
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9424: real time      1.9426

 Broyden mixing:
  rms(total) = 0.19565E-05    rms(broyden)= 0.19565E-05
  rms(prec ) = 0.28326E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7170
  3.0912  2.7354  2.4837  2.0828  1.5197  1.0103  1.0103  0.9291  0.5902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06587469
  -V(xc)+E(xc)   XCENC  =         0.00048496
  PAW double counting   =         0.45977679       -0.46096646
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53102866
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59760807 eV

  energy without entropy =       -0.59760807


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


   POT+DIJ:  cpu time      0.3269: real time      0.3270
    HAMIL1:  cpu time      0.3155: real time      0.3155
    LRDIAG:  cpu time      0.0427: real time      0.0427
    LRDIIS:  cpu time      0.7115: real time      0.7118
    LRDIAG:  cpu time      0.0374: real time      0.0374
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6366: real time      1.6372

 Broyden mixing:
  rms(total) = 0.77110E-06    rms(broyden)= 0.77110E-06
  rms(prec ) = 0.15218E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8688
  3.1419  2.8766  2.5883  2.4504  2.1192  1.5171  0.9933  0.9992  1.0010  1.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06587475
  -V(xc)+E(xc)   XCENC  =         0.00048496
  PAW double counting   =         0.45976500       -0.46095467
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53102860
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59760807 eV

  energy without entropy =       -0.59760807


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


 change of polarisation eV/A/(eV/A) component  1 :     1.105     0.282     0.135
 dielectric tensor                  component  1 :     6.093     1.299     0.620


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


    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0320: real time      0.0320
    STRESS:  cpu time      0.4875: real time      0.4875
    FORCOR:  cpu time      0.0330: real time      0.0331
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0321: real time      0.0321
    STRESS:  cpu time      0.4862: real time      0.4863
    FORCOR:  cpu time      0.0332: real time      0.0332
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.3433: real time      0.3435

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (e Angst)
 -----------------------------------------------------------------------------
     0.00043  0.00000  0.00000           ( -0.00000  0.00000  0.00000)
     0.00000 -0.00070 -1.68571           (  0.00000 -0.00001 -0.00456)
     0.00000 -1.68571 -0.00070           (  0.00000 -0.00456 -0.00001)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (C/m^2)
 -----------------------------------------------------------------------------
     0.00018  0.00000  0.00000
     0.00000 -0.00029 -0.68780
     0.00000 -0.68780 -0.00029


      POSITION         DIRECTION 1           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.34888      1.34888      1.34888    -2.04142 -0.00000  0.00000 (  0.81531  6.00000)
      0.00000      0.00000      0.00000     2.00442 -0.00000 -0.00000 ( -8.03785 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.03700 -0.00000  0.00000




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


 Linear response to external field, progress :
  Direction:   2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.3955000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.6977500000,   2.6977500000)
 A2 = (   2.6977500000,   0.0000000000,   2.6977500000)
 A3 = (   2.6977500000,   2.6977500000,   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 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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


   POT+DIJ:  cpu time      0.3265: real time      0.3265
    HAMIL1:  cpu time      0.3126: real time      0.3126
    LRDIAG:  cpu time      0.0424: real time      0.0424
    LRDIIS:  cpu time      1.0253: real time      1.0257
    LRDIAG:  cpu time      0.0374: real time      0.0374
    --------------------------------------------
      LOOP:  cpu time      1.7443: real time      1.7448

 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 =        -0.56132584
  ---------------------------------------------------
  free energy    TOTEN  =        -0.56132584 eV

  energy without entropy =       -0.56132584


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


   POT+DIJ:  cpu time      0.3232: real time      0.3233
    HAMIL1:  cpu time      0.3157: real time      0.3157
    LRDIAG:  cpu time      0.0424: real time      0.0427
    LRDIIS:  cpu time      1.3327: real time      1.3329
    LRDIAG:  cpu time      0.0376: real time      0.0376
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2541: real time      2.2549

 Broyden mixing:
  rms(total) = 0.14712E+00    rms(broyden)= 0.14712E+00
  rms(prec ) = 0.37689E+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 =        -0.59376347
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59376347 eV

  energy without entropy =       -0.59376347


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


   POT+DIJ:  cpu time      0.3252: real time      0.3253
    HAMIL1:  cpu time      0.3152: real time      0.3153
    LRDIAG:  cpu time      0.0427: real time      0.0427
    LRDIIS:  cpu time      1.3227: real time      1.3228
    LRDIAG:  cpu time      0.0381: real time      0.0381
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2464: real time      2.2468

 Broyden mixing:
  rms(total) = 0.80029E-01    rms(broyden)= 0.80029E-01
  rms(prec ) = 0.18412E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0099
  2.0099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01513047
  -V(xc)+E(xc)   XCENC  =         0.00007913
  PAW double counting   =         0.10545047       -0.10577002
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.54938644
  ---------------------------------------------------
  free energy    TOTEN  =        -0.56475733 eV

  energy without entropy =       -0.56475733


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


   POT+DIJ:  cpu time      0.3261: real time      0.3261
    HAMIL1:  cpu time      0.3134: real time      0.3134
    LRDIAG:  cpu time      0.0419: real time      0.0419
    LRDIIS:  cpu time      1.3101: real time      1.3105
    LRDIAG:  cpu time      0.0381: real time      0.0381
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2321: real time      2.2326

 Broyden mixing:
  rms(total) = 0.22442E-01    rms(broyden)= 0.22442E-01
  rms(prec ) = 0.51479E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9985
  1.9985  1.9985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05200611
  -V(xc)+E(xc)   XCENC  =         0.00031735
  PAW double counting   =         0.41241534       -0.41338284
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.52776269
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58041895 eV

  energy without entropy =       -0.58041895


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


   POT+DIJ:  cpu time      0.3268: real time      0.3268
    HAMIL1:  cpu time      0.3158: real time      0.3158
    LRDIAG:  cpu time      0.0426: real time      0.0426
    LRDIIS:  cpu time      1.2834: real time      1.2834
    LRDIAG:  cpu time      0.0382: real time      0.0382
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2095: real time      2.2097

 Broyden mixing:
  rms(total) = 0.55995E-02    rms(broyden)= 0.55995E-02
  rms(prec ) = 0.91749E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9850
  2.3520  1.8015  1.8015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06409788
  -V(xc)+E(xc)   XCENC  =         0.00046773
  PAW double counting   =         0.51187145       -0.51309307
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53092230
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59577406 eV

  energy without entropy =       -0.59577406


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


   POT+DIJ:  cpu time      0.3262: real time      0.3263
    HAMIL1:  cpu time      0.3175: real time      0.3175
    LRDIAG:  cpu time      0.0421: real time      0.0421
    LRDIIS:  cpu time      1.3389: real time      1.3392
    LRDIAG:  cpu time      0.0380: real time      0.0380
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2655: real time      2.2659

 Broyden mixing:
  rms(total) = 0.23113E-02    rms(broyden)= 0.23113E-02
  rms(prec ) = 0.55320E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9459
  2.9354  1.1286  1.4434  2.2760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06560106
  -V(xc)+E(xc)   XCENC  =         0.00047359
  PAW double counting   =         0.47750274       -0.47870168
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53000049
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59632691 eV

  energy without entropy =       -0.59632691


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


   POT+DIJ:  cpu time      0.3262: real time      0.3263
    HAMIL1:  cpu time      0.3149: real time      0.3149
    LRDIAG:  cpu time      0.0419: real time      0.0419
    LRDIIS:  cpu time      1.2933: real time      1.2933
    LRDIAG:  cpu time      0.0380: real time      0.0380
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2169: real time      2.2171

 Broyden mixing:
  rms(total) = 0.29131E-03    rms(broyden)= 0.29131E-03
  rms(prec ) = 0.55868E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8255
  3.0117  2.4377  1.3944  1.3944  0.8893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06588986
  -V(xc)+E(xc)   XCENC  =         0.00048493
  PAW double counting   =         0.46156758       -0.46275583
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53099262
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59758580 eV

  energy without entropy =       -0.59758580


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


   POT+DIJ:  cpu time      0.3262: real time      0.3263
    HAMIL1:  cpu time      0.3125: real time      0.3125
    LRDIAG:  cpu time      0.0412: real time      0.0412
    LRDIIS:  cpu time      1.3532: real time      1.3533
    LRDIAG:  cpu time      0.0378: real time      0.0378
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2738: real time      2.2740

 Broyden mixing:
  rms(total) = 0.15165E-03    rms(broyden)= 0.15165E-03
  rms(prec ) = 0.32968E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8665
  3.1070  2.5096  2.0931  1.5521  0.9687  0.9687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06586260
  -V(xc)+E(xc)   XCENC  =         0.00048506
  PAW double counting   =         0.45878109       -0.45996865
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53104980
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59761490 eV

  energy without entropy =       -0.59761490


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


   POT+DIJ:  cpu time      0.3245: real time      0.3245
    HAMIL1:  cpu time      0.3112: real time      0.3114
    LRDIAG:  cpu time      0.0417: real time      0.0417
    LRDIIS:  cpu time      1.3268: real time      1.3269
    LRDIAG:  cpu time      0.0379: real time      0.0379
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2441: real time      2.2445

 Broyden mixing:
  rms(total) = 0.52703E-04    rms(broyden)= 0.52703E-04
  rms(prec ) = 0.65858E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7559
  3.0730  2.4607  2.1763  1.5686  0.9271  1.0427  1.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06587132
  -V(xc)+E(xc)   XCENC  =         0.00048496
  PAW double counting   =         0.45938147       -0.46057118
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53103189
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59760797 eV

  energy without entropy =       -0.59760797


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


   POT+DIJ:  cpu time      0.3224: real time      0.3224
    HAMIL1:  cpu time      0.3107: real time      0.3107
    LRDIAG:  cpu time      0.0420: real time      0.0420
    LRDIIS:  cpu time      1.0593: real time      1.0594
    LRDIAG:  cpu time      0.0374: real time      0.0374
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9748: real time      1.9750

 Broyden mixing:
  rms(total) = 0.15805E-04    rms(broyden)= 0.15805E-04
  rms(prec ) = 0.36219E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8624
  3.0856  2.7415  2.4843  2.0873  1.5182  1.0114  1.0114  0.9598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06587675
  -V(xc)+E(xc)   XCENC  =         0.00048500
  PAW double counting   =         0.45980862       -0.46099840
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53103050
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59761202 eV

  energy without entropy =       -0.59761202


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


   POT+DIJ:  cpu time      0.3233: real time      0.3233
    HAMIL1:  cpu time      0.3082: real time      0.3082
    LRDIAG:  cpu time      0.0419: real time      0.0419
    LRDIIS:  cpu time      0.9962: real time      0.9968
    LRDIAG:  cpu time      0.0376: real time      0.0376
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9098: real time      1.9105

 Broyden mixing:
  rms(total) = 0.19276E-05    rms(broyden)= 0.19276E-05
  rms(prec ) = 0.28018E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7183
  3.0906  2.7387  2.4823  2.0823  1.5200  1.0109  1.0109  0.9267  0.6027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06587485
  -V(xc)+E(xc)   XCENC  =         0.00048496
  PAW double counting   =         0.45991711       -0.46110680
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53102879
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59760837 eV

  energy without entropy =       -0.59760837


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


   POT+DIJ:  cpu time      0.3242: real time      0.3242
    HAMIL1:  cpu time      0.3057: real time      0.3057
    LRDIAG:  cpu time      0.0419: real time      0.0419
    LRDIIS:  cpu time      0.7160: real time      0.7160
    LRDIAG:  cpu time      0.0377: real time      0.0377
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6280: real time      1.6282

 Broyden mixing:
  rms(total) = 0.77202E-06    rms(broyden)= 0.77202E-06
  rms(prec ) = 0.15231E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8678
  3.1340  2.8779  2.5993  2.4188  2.1192  1.5172  1.0281  0.9843  0.9996  0.9996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06587491
  -V(xc)+E(xc)   XCENC  =         0.00048496
  PAW double counting   =         0.45990534       -0.46109502
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53102873
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59760836 eV

  energy without entropy =       -0.59760836


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


 change of polarisation eV/A/(eV/A) component  2 :     0.280     1.105     0.098
 dielectric tensor                  component  2 :     1.290     6.093     0.451


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


    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0318: real time      0.0318
    STRESS:  cpu time      0.4872: real time      0.4872
    FORCOR:  cpu time      0.0335: real time      0.0335
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0318: real time      0.0318
    STRESS:  cpu time      0.4869: real time      0.4869
    FORCOR:  cpu time      0.0335: real time      0.0335
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORNLD:  cpu time      0.3403: real time      0.3403

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (e Angst)
 -----------------------------------------------------------------------------
    -0.00091  0.00000 -1.69141           (  0.00000  0.00000 -0.01023)
     0.00000  0.00028  0.00000           (  0.00000 -0.00000  0.00000)
    -1.69141  0.00000 -0.00091           ( -0.01023  0.00000  0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00037  0.00000 -0.69012
     0.00000  0.00011  0.00000
    -0.69012  0.00000 -0.00037


      POSITION         DIRECTION 2           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.34888      1.34888      1.34888     0.00000 -2.04136  0.00000 (  0.81531  6.00000)
      0.00000      0.00000      0.00000    -0.00000  2.00439 -0.00000 ( -8.03785 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):   0.00000 -0.03698  0.00000




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


 Linear response to external field, progress :
  Direction:   3
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.3955000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.6977500000,   2.6977500000)
 A2 = (   2.6977500000,   0.0000000000,   2.6977500000)
 A3 = (   2.6977500000,   2.6977500000,   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 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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


   POT+DIJ:  cpu time      0.3281: real time      0.3281
    HAMIL1:  cpu time      0.3044: real time      0.3046
    LRDIAG:  cpu time      0.0432: real time      0.0433
    LRDIIS:  cpu time      1.0201: real time      1.0202
    LRDIAG:  cpu time      0.0381: real time      0.0381
    --------------------------------------------
      LOOP:  cpu time      1.7340: real time      1.7347

 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 =        -0.56323259
  ---------------------------------------------------
  free energy    TOTEN  =        -0.56323259 eV

  energy without entropy =       -0.56323259


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


   POT+DIJ:  cpu time      0.3297: real time      0.3297
    HAMIL1:  cpu time      0.3081: real time      0.3082
    LRDIAG:  cpu time      0.0420: real time      0.0420
    LRDIIS:  cpu time      1.3265: real time      1.3266
    LRDIAG:  cpu time      0.0383: real time      0.0383
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2471: real time      2.2474

 Broyden mixing:
  rms(total) = 0.14709E+00    rms(broyden)= 0.14709E+00
  rms(prec ) = 0.37688E+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 =        -0.59373245
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59373245 eV

  energy without entropy =       -0.59373245


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


   POT+DIJ:  cpu time      0.3288: real time      0.3289
    HAMIL1:  cpu time      0.3035: real time      0.3035
    LRDIAG:  cpu time      0.0422: real time      0.0422
    LRDIIS:  cpu time      1.3204: real time      1.3207
    LRDIAG:  cpu time      0.0381: real time      0.0381
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2361: real time      2.2366

 Broyden mixing:
  rms(total) = 0.80025E-01    rms(broyden)= 0.80025E-01
  rms(prec ) = 0.18412E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0100
  2.0100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01513069
  -V(xc)+E(xc)   XCENC  =         0.00007913
  PAW double counting   =         0.10540649       -0.10572609
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.54938743
  ---------------------------------------------------
  free energy    TOTEN  =        -0.56475858 eV

  energy without entropy =       -0.56475858


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


   POT+DIJ:  cpu time      0.3273: real time      0.3274
    HAMIL1:  cpu time      0.3019: real time      0.3019
    LRDIAG:  cpu time      0.0422: real time      0.0422
    LRDIIS:  cpu time      1.3134: real time      1.3134
    LRDIAG:  cpu time      0.0379: real time      0.0379
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2255: real time      2.2257

 Broyden mixing:
  rms(total) = 0.22453E-01    rms(broyden)= 0.22453E-01
  rms(prec ) = 0.51486E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9983
  1.9983  1.9983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05200645
  -V(xc)+E(xc)   XCENC  =         0.00031734
  PAW double counting   =         0.41229410       -0.41326158
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.52776548
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58042207 eV

  energy without entropy =       -0.58042207


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


   POT+DIJ:  cpu time      0.3281: real time      0.3281
    HAMIL1:  cpu time      0.3081: real time      0.3081
    LRDIAG:  cpu time      0.0433: real time      0.0433
    LRDIIS:  cpu time      1.2824: real time      1.2824
    LRDIAG:  cpu time      0.0381: real time      0.0381
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2021: real time      2.2023

 Broyden mixing:
  rms(total) = 0.56031E-02    rms(broyden)= 0.56031E-02
  rms(prec ) = 0.91805E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9832
  2.3486  1.8005  1.8005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06409878
  -V(xc)+E(xc)   XCENC  =         0.00046775
  PAW double counting   =         0.51191380       -0.51313545
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53092618
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59577886 eV

  energy without entropy =       -0.59577886


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


   POT+DIJ:  cpu time      0.3273: real time      0.3276
    HAMIL1:  cpu time      0.3079: real time      0.3079
    LRDIAG:  cpu time      0.0430: real time      0.0430
    LRDIIS:  cpu time      1.3339: real time      1.3339
    LRDIAG:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2621: real time      2.2625

 Broyden mixing:
  rms(total) = 0.23117E-02    rms(broyden)= 0.23117E-02
  rms(prec ) = 0.55342E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9424
  2.9256  1.1181  1.4518  2.2739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06559966
  -V(xc)+E(xc)   XCENC  =         0.00047357
  PAW double counting   =         0.47752369       -0.47872262
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53000306
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59632808 eV

  energy without entropy =       -0.59632808


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


   POT+DIJ:  cpu time      0.3428: real time      0.3429
    HAMIL1:  cpu time      0.3280: real time      0.3280
    LRDIAG:  cpu time      0.0466: real time      0.0466
    LRDIIS:  cpu time      1.2865: real time      1.2866
    LRDIAG:  cpu time      0.0375: real time      0.0375
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2440: real time      2.2442

 Broyden mixing:
  rms(total) = 0.29173E-03    rms(broyden)= 0.29173E-03
  rms(prec ) = 0.55737E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8256
  3.0062  2.4395  1.3935  1.3935  0.8952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06589009
  -V(xc)+E(xc)   XCENC  =         0.00048492
  PAW double counting   =         0.46161372       -0.46280196
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53099429
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59758770 eV

  energy without entropy =       -0.59758770


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


   POT+DIJ:  cpu time      0.3283: real time      0.3283
    HAMIL1:  cpu time      0.3105: real time      0.3105
    LRDIAG:  cpu time      0.0429: real time      0.0429
    LRDIIS:  cpu time      1.3393: real time      1.3396
    LRDIAG:  cpu time      0.0374: real time      0.0373
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2609: real time      2.2614

 Broyden mixing:
  rms(total) = 0.15147E-03    rms(broyden)= 0.15147E-03
  rms(prec ) = 0.32927E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8678
  3.1057  2.5134  2.1009  1.5494  0.9688  0.9688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06586257
  -V(xc)+E(xc)   XCENC  =         0.00048505
  PAW double counting   =         0.45881429       -0.46000184
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53105239
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59761746 eV

  energy without entropy =       -0.59761746


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


   POT+DIJ:  cpu time      0.3279: real time      0.3280
    HAMIL1:  cpu time      0.3099: real time      0.3099
    LRDIAG:  cpu time      0.0426: real time      0.0426
    LRDIIS:  cpu time      1.3183: real time      1.3184
    LRDIAG:  cpu time      0.0375: real time      0.0375
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2392: real time      2.2393

 Broyden mixing:
  rms(total) = 0.52761E-04    rms(broyden)= 0.52761E-04
  rms(prec ) = 0.66013E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7567
  3.0728  2.4614  2.1815  1.5672  0.9285  1.0427  1.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06587142
  -V(xc)+E(xc)   XCENC  =         0.00048496
  PAW double counting   =         0.45941313       -0.46060283
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53103469
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59761084 eV

  energy without entropy =       -0.59761084


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


   POT+DIJ:  cpu time      0.3282: real time      0.3282
    HAMIL1:  cpu time      0.3115: real time      0.3115
    LRDIAG:  cpu time      0.0427: real time      0.0427
    LRDIIS:  cpu time      1.0485: real time      1.0488
    LRDIAG:  cpu time      0.0369: real time      0.0369
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9699: real time      1.9703

 Broyden mixing:
  rms(total) = 0.16059E-04    rms(broyden)= 0.16059E-04
  rms(prec ) = 0.36469E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8625
  3.0838  2.7451  2.4859  2.0867  1.5183  1.0118  1.0118  0.9566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06587677
  -V(xc)+E(xc)   XCENC  =         0.00048500
  PAW double counting   =         0.45983642       -0.46102618
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53103332
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59761484 eV

  energy without entropy =       -0.59761484


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


   POT+DIJ:  cpu time      0.3260: real time      0.3260
    HAMIL1:  cpu time      0.3128: real time      0.3129
    LRDIAG:  cpu time      0.0420: real time      0.0420
    LRDIIS:  cpu time      0.9962: real time      0.9963
    LRDIAG:  cpu time      0.0376: real time      0.0376
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9166: real time      1.9167

 Broyden mixing:
  rms(total) = 0.19371E-05    rms(broyden)= 0.19371E-05
  rms(prec ) = 0.28255E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7169
  3.0913  2.7325  2.4842  2.0839  1.5195  1.0105  1.0105  0.9285  0.5913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06587495
  -V(xc)+E(xc)   XCENC  =         0.00048496
  PAW double counting   =         0.45994978       -0.46113945
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53103157
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59761123 eV

  energy without entropy =       -0.59761123


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


   POT+DIJ:  cpu time      0.3265: real time      0.3266
    HAMIL1:  cpu time      0.3008: real time      0.3008
    LRDIAG:  cpu time      0.0415: real time      0.0415
    LRDIIS:  cpu time      0.7061: real time      0.7061
    LRDIAG:  cpu time      0.0379: real time      0.0379
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6157: real time      1.6159

 Broyden mixing:
  rms(total) = 0.76394E-06    rms(broyden)= 0.76394E-06
  rms(prec ) = 0.15218E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8677
  3.1397  2.8910  2.5732  2.4323  2.1256  1.5167  1.0310  0.9708  0.9985  0.9985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06587500
  -V(xc)+E(xc)   XCENC  =         0.00048496
  PAW double counting   =         0.45993811       -0.46112778
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.53103152
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59761122 eV

  energy without entropy =       -0.59761122


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


 change of polarisation eV/A/(eV/A) component  3 :     0.213     0.204     1.105
 dielectric tensor                  component  3 :     0.979     0.940     6.093


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


    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0318: real time      0.0318
    STRESS:  cpu time      0.4899: real time      0.4899
    FORCOR:  cpu time      0.0350: real time      0.0350
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0315: real time      0.0315
    STRESS:  cpu time      0.4915: real time      0.4915
    FORCOR:  cpu time      0.0348: real time      0.0348
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.3468: real time      0.3469

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (e Angst)
 -----------------------------------------------------------------------------
    -0.00106 -1.65394  0.00000           (  0.00000  0.02729  0.00000)
    -1.65394 -0.00106  0.00000           (  0.02729  0.00000  0.00000)
     0.00000  0.00000  0.00056           (  0.00000  0.00000 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00043 -0.67483  0.00000
    -0.67483 -0.00043  0.00000
     0.00000  0.00000  0.00023


      POSITION         DIRECTION 3           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.34888      1.34888      1.34888     0.00000  0.00000 -2.04137 (  0.81531  6.00000)
      0.00000      0.00000      0.00000     0.00000  0.00000  2.00437 ( -8.03785 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):   0.00000  0.00000 -0.03700




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


  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.3955000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.6977500000,   2.6977500000)
 A2 = (   2.6977500000,   0.0000000000,   2.6977500000)
 A3 = (   2.6977500000,   2.6977500000,   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 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .


 Subroutine INISYM returns: Found 24 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations



 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
           6.092591     0.000000    -0.000000
           0.000000     6.092591    -0.000000
          -0.000000    -0.000000     6.092591
 ------------------------------------------------------



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


 Linear response:
   Degrees of freedom DOF   =            2
 Linear response progress:
  Degree of freedom:   1/  2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.3955000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.6977500000,   2.6977500000)
 A2 = (   2.6977500000,   0.0000000000,   2.6977500000)
 A3 = (   2.6977500000,   2.6977500000,   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 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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      0.6685: real time      0.6685
    HAMIL1:  cpu time      0.3089: real time      0.3091
    LRDIAG:  cpu time      0.0378: real time      0.0378
    LRDIIS:  cpu time      1.7397: real time      1.7398
    LRDIAG:  cpu time      0.0379: real time      0.0379
    --------------------------------------------
      LOOP:  cpu time      2.7938: real time      2.7942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04949710
  -V(xc)+E(xc)   XCENC  =         0.00015809
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05773197
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10707099 eV

  energy without entropy =       -0.10707099


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


   POT+DIJ:  cpu time      0.6757: real time      0.6760
    HAMIL1:  cpu time      0.3099: real time      0.3099
    LRDIAG:  cpu time      0.0377: real time      0.0377
    LRDIIS:  cpu time      1.1416: real time      1.1417
    LRDIAG:  cpu time      0.0372: real time      0.0372
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.4106: real time      2.4111

 Broyden mixing:
  rms(total) = 0.81920E+00    rms(broyden)= 0.81916E+00
  rms(prec ) = 0.13972E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04949710
  -V(xc)+E(xc)   XCENC  =         0.00015809
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05545056
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10478957 eV

  energy without entropy =       -0.10478957


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


   POT+DIJ:  cpu time      0.6745: real time      0.6746
    HAMIL1:  cpu time      0.3086: real time      0.3087
    LRDIAG:  cpu time      0.0375: real time      0.0375
    LRDIIS:  cpu time      1.2743: real time      1.2743
    LRDIAG:  cpu time      0.0382: real time      0.0382
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.5423: real time      2.5427

 Broyden mixing:
  rms(total) = 0.41304E+00    rms(broyden)= 0.41304E+00
  rms(prec ) = 0.73359E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8408
  1.8408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05140795
  -V(xc)+E(xc)   XCENC  =         0.00016446
  PAW double counting   =         0.00107057       -0.00107120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05401227
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10525639 eV

  energy without entropy =       -0.10525639


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


   POT+DIJ:  cpu time      0.6729: real time      0.6732
    HAMIL1:  cpu time      0.3088: real time      0.3088
    LRDIAG:  cpu time      0.0377: real time      0.0377
    LRDIIS:  cpu time      1.3005: real time      1.3005
    LRDIAG:  cpu time      0.0386: real time      0.0386
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.5668: real time      2.5672

 Broyden mixing:
  rms(total) = 0.82013E-01    rms(broyden)= 0.82012E-01
  rms(prec ) = 0.15077E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8587
  1.2969  2.4206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05321899
  -V(xc)+E(xc)   XCENC  =         0.00017134
  PAW double counting   =         0.00310568       -0.00310747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05272928
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10577871 eV

  energy without entropy =       -0.10577871


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


   POT+DIJ:  cpu time      0.6700: real time      0.6702
    HAMIL1:  cpu time      0.3060: real time      0.3060
    LRDIAG:  cpu time      0.0378: real time      0.0378
    LRDIIS:  cpu time      1.3204: real time      1.3205
    LRDIAG:  cpu time      0.0383: real time      0.0383
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.5822: real time      2.5825

 Broyden mixing:
  rms(total) = 0.47474E-01    rms(broyden)= 0.47474E-01
  rms(prec ) = 0.52145E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7672
  2.5361  1.9327  0.8329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05318030
  -V(xc)+E(xc)   XCENC  =         0.00017170
  PAW double counting   =         0.00306396       -0.00306571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05281530
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10582565 eV

  energy without entropy =       -0.10582565


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


   POT+DIJ:  cpu time      0.6763: real time      0.6765
    HAMIL1:  cpu time      0.3131: real time      0.3131
    LRDIAG:  cpu time      0.0377: real time      0.0377
    LRDIIS:  cpu time      1.3330: real time      1.3330
    LRDIAG:  cpu time      0.0380: real time      0.0380
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.6063: real time      2.6068

 Broyden mixing:
  rms(total) = 0.26268E-01    rms(broyden)= 0.26268E-01
  rms(prec ) = 0.29393E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8553
  0.9779  1.5247  2.4593  2.4593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05309985
  -V(xc)+E(xc)   XCENC  =         0.00017148
  PAW double counting   =         0.00273864       -0.00274027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05288369
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10581369 eV

  energy without entropy =       -0.10581369


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


   POT+DIJ:  cpu time      0.6735: real time      0.6735
    HAMIL1:  cpu time      0.3105: real time      0.3105
    LRDIAG:  cpu time      0.0372: real time      0.0372
    LRDIIS:  cpu time      1.3134: real time      1.3134
    LRDIAG:  cpu time      0.0384: real time      0.0384
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.5824: real time      2.5826

 Broyden mixing:
  rms(total) = 0.17414E-02    rms(broyden)= 0.17414E-02
  rms(prec ) = 0.26876E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7142
  2.7182  2.4097  1.5279  1.0167  0.8986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05313739
  -V(xc)+E(xc)   XCENC  =         0.00017154
  PAW double counting   =         0.00242748       -0.00242901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05284952
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10581691 eV

  energy without entropy =       -0.10581691


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


   POT+DIJ:  cpu time      0.6765: real time      0.6767
    HAMIL1:  cpu time      0.3129: real time      0.3129
    LRDIAG:  cpu time      0.0377: real time      0.0377
    LRDIIS:  cpu time      1.3606: real time      1.3607
    LRDIAG:  cpu time      0.0380: real time      0.0380
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.6340: real time      2.6344

 Broyden mixing:
  rms(total) = 0.34420E-03    rms(broyden)= 0.34420E-03
  rms(prec ) = 0.71031E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8385
  2.8600  2.3150  2.3150  1.5826  1.0067  0.9514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05313385
  -V(xc)+E(xc)   XCENC  =         0.00017154
  PAW double counting   =         0.00241098       -0.00241251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05285300
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10581685 eV

  energy without entropy =       -0.10581685

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.4894      0.00000
      3       0.0018      0.00000
      4      -0.4910      0.00000
      5      -0.0000      0.00000
      6       0.0000      0.00000
      7       0.4125     -0.00000
      8       0.0000      0.00000
      9      -0.4110      0.00000
     10       0.0003      0.00000
     11      -0.3374      0.00000
     12       0.4531      0.00000
     13      -0.1153      0.00000
     14       0.0003      0.00000
     15       0.0003      0.00000
     16       0.0001      0.00000

 k-point   2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0303      0.00000
      2       0.5165      0.00000
      3       0.1531      0.00000
      4      -0.7313      0.00000
      5       0.0083      0.00000
      6       0.0237      0.00000
      7       0.6409      0.00000
      8       0.5044      0.00000
      9      -0.8175      0.00000
     10      -0.1858      0.00000
     11      -0.3623      0.00000
     12      -0.9315      0.00000
     13       0.6966      0.00000
     14       0.3644      0.00000
     15       0.3686      0.00000
     16       0.1954      0.00000

 k-point   3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.1174      0.00000
      2      -0.0748      0.00000
      3      -0.6879      0.00000
      4       0.5701      0.00000
      5       0.0061      0.00000
      6       0.0781      0.00000
      7       0.7967      0.00000
      8      -0.8383      0.00000
      9       1.0256      0.00000
     10      -0.6550      0.00000
     11      -2.5449      0.00000
     12       1.2848      0.00000
     13      -0.2890      0.00000
     14       0.4159      0.00000
     15       0.9477      0.00000
     16      -0.2035      0.00000

 k-point   4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.2147      0.00000
      2      -0.2568      0.00000
      3      -0.6180      0.00000
      4       0.5225      0.00000
      5       0.1141      0.00000
      6      -0.0385      0.00000
      7       1.0118      0.00000
      8      -1.0643      0.00000
      9       1.6036      0.00000
     10      -0.8646      0.00000
     11      -3.1318      0.00000
     12       1.6343      0.00000
     13      -0.5237      0.00000
     14       0.2018      0.00000
     15       1.4196      0.00000
     16      -0.8322      0.00000

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

 k-point   6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0792      0.00000
      2       0.0599      0.00000
      3      -0.1602      0.00000
      4      -0.0948      0.00000
      5       0.0588      0.00000
      6       0.0412      0.00000
      7       0.9644      0.00000
      8       0.3960      0.00000
      9      -0.8283      0.00000
     10      -0.2669      0.00000
     11       0.1182      0.00000
     12      -0.5938      0.00000
     13      -1.1290      0.00000
     14       0.6714      0.00000
     15       0.9480      0.00000
     16      -0.0442      0.00000

 k-point   7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.1694      0.00000
      2      -0.3901      0.00000
      3      -0.2899      0.00000
      4       0.1264      0.00000
      5       0.2387      0.00000
      6       0.0633      0.00000
      7       1.1511      0.00000
      8      -0.7806      0.00000
      9       0.6928      0.00000
     10      -0.6089      0.00000
     11       0.6957      0.00000
     12      -1.6778      0.00000
     13      -1.1256      0.00000
     14       0.9390      0.00000
     15       0.9122      0.00000
     16      -0.3184      0.00000

 k-point   8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.1810      0.00000
      2      -0.4225      0.00000
      3      -0.2957      0.00000
      4      -0.1107      0.00000
      5       0.0716      0.00000
      6       0.2890      0.00000
      7       1.2457      0.00000
      8      -0.6091      0.00000
      9       0.7156      0.00000
     10      -0.6695      0.00000
     11       0.4298      0.00000
     12      -1.6759      0.00000
     13      -0.6751      0.00000
     14       1.0944      0.00000
     15       0.8592      0.00000
     16      -0.7559      0.00000

 k-point   9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0901      0.00000
      2      -0.4629      0.00000
      3      -0.1697      0.00000
      4       0.5019      0.00000
      5       0.0533      0.00000
      6       0.0006      0.00000
      7       0.6245      0.00000
      8      -0.4203      0.00000
      9       0.4325      0.00000
     10      -0.5222      0.00000
     11       0.3109      0.00000
     12      -1.2589      0.00000
     13      -0.0776      0.00000
     14       0.8788      0.00000
     15      -0.0591      0.00000
     16      -0.0983      0.00000

 k-point  10 :      -0.1429    0.1429    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       0.0003      0.00000
      8       0.0004      0.00000
      9       0.0005      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       0.0001      0.00000

 k-point  11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0006      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       0.0004      0.00000
     10       0.0001      0.00000
     11       0.0003      0.00000
     12       0.0003      0.00000
     13       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0003      0.00000
     16       0.0001      0.00000

 k-point  12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0779      0.00000
      2      -0.0937      0.00000
      3      -0.1435      0.00000
      4      -0.1863      0.00000
      5       0.2278      0.00000
      6       0.0310      0.00000
      7       1.0029      0.00000
      8      -0.8671      0.00000
      9       0.2800      0.00000
     10      -0.0919      0.00000
     11       0.1776      0.00000
     12      -0.7514      0.00000
     13      -1.1227      0.00000
     14       0.6161      0.00000
     15       0.8626      0.00000
     16       0.8405      0.00000

 k-point  13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0846      0.00000
      2      -0.1434      0.00000
      3      -0.1497      0.00000
      4      -0.2401      0.00000
      5       0.0391      0.00000
      6       0.1180      0.00000
      7       1.1953      0.00000
      8      -0.8020      0.00000
      9       0.2868      0.00000
     10      -0.1352      0.00000
     11       0.2805      0.00000
     12      -0.9709      0.00000
     13      -1.0370      0.00000
     14       0.8473      0.00000
     15       0.6571      0.00000
     16       0.5594      0.00000

 k-point  14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0006      0.00000
      2       0.0001      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5       0.0000      0.00000
      6       0.0001      0.00000
      7       0.0003      0.00000
      8       0.0003      0.00000
      9       0.0005      0.00000
     10       0.0002      0.00000
     11       0.0003      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  15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.0006      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       0.0004      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0004      0.00000
     13       0.0003      0.00000
     14       0.0003      0.00000
     15       0.0003      0.00000
     16       0.0003      0.00000

 k-point  16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.0006      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       0.0004      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0004      0.00000
     13       0.0003      0.00000
     14       0.0003      0.00000
     15       0.0003      0.00000
     16       0.0003      0.00000

 k-point  17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.1601      0.00000
      2      -0.1903      0.00000
      3      -0.4078      0.00000
      4       0.0095      0.00000
      5       0.1175      0.00000
      6       0.1964      0.00000
      7       1.5825      0.00000
      8       0.5385      0.00000
      9      -1.2514      0.00000
     10       0.0441      0.00000
     11       0.0141      0.00000
     12      -2.2667      0.00000
     13       0.5604      0.00000
     14      -0.5284      0.00000
     15       1.8006      0.00000
     16       1.7957      0.00000

 k-point  18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.1784      0.00000
      2      -0.2621      0.00000
      3      -0.6342      0.00000
      4      -0.1554      0.00000
      5       0.1200      0.00000
      6       0.4221      0.00000
      7       1.4762      0.00000
      8       0.6837      0.00000
      9      -0.9872      0.00000
     10      -0.2643      0.00000
     11      -0.7810      0.00000
     12      -0.9192      0.00000
     13       0.0550      0.00000
     14       0.5249      0.00000
     15       0.6647      0.00000
     16       0.6748      0.00000

 k-point  19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.0826      0.00000
      2      -0.0883      0.00000
      3      -0.4018      0.00000
      4      -0.0889      0.00000
      5       0.0700      0.00000
      6       0.1954      0.00000
      7       1.0521      0.00000
      8       0.5243      0.00000
      9      -1.0437      0.00000
     10       0.1270      0.00000
     11      -0.0217      0.00000
     12      -1.5797      0.00000
     13       0.4988      0.00000
     14       0.1562      0.00000
     15       0.4178      0.00000
     16       1.1621      0.00000

 k-point  20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.0006      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       0.0004      0.00000
     10       0.0002      0.00000
     11       0.0003      0.00000
     12       0.0002      0.00000
     13       0.0002      0.00000
     14       0.0003      0.00000
     15       0.0003      0.00000
     16       0.0003      0.00000

 k-point  21 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0314      0.00000
      2      -0.5164      0.00000
      3       0.5147      0.00000
      4       0.0637      0.00000
      5      -0.0237      0.00000
      6      -0.0083      0.00000
      7      -0.6401      0.00000
      8       0.7926      0.00000
      9      -0.4775      0.00000
     10       0.1864      0.00000
     11       0.3627      0.00000
     12      -0.2929      0.00000
     13       0.5284      0.00000
     14      -0.2938      0.00000
     15      -0.4383      0.00000
     16      -0.1952      0.00000

 k-point  22 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.1185      0.00000
      2       0.5373      0.00000
      3       0.2258      0.00000
      4      -0.5702      0.00000
      5      -0.0817      0.00000
      6      -0.0026      0.00000
      7      -0.7961      0.00000
      8      -0.0660      0.00000
      9      -0.1194      0.00000
     10       0.6554      0.00000
     11      -0.3788      0.00000
     12       1.6395      0.00000
     13       0.2896      0.00000
     14      -0.1425      0.00000
     15      -1.2202      0.00000
     16       0.2037      0.00000

 k-point  23 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.2159      0.00000
      2       0.5291      0.00000
      3       0.3459      0.00000
      4      -0.5224      0.00000
      5      -0.0188      0.00000
      6      -0.0568      0.00000
      7      -1.0113      0.00000
      8      -0.7701      0.00000
      9       0.2326      0.00000
     10       0.8651      0.00000
     11      -0.5612      0.00000
     12       2.0593      0.00000
     13       0.5243      0.00000
     14      -0.2015      0.00000
     15       0.6851      0.00000
     16      -1.2714      0.00000

 k-point  24 :       0.0000    0.1429    0.1429
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0000      0.00000
      3       0.7481      0.00000
      4      -0.7479      0.00000
      5       0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0004      0.00000
      8       0.7362      0.00000
      9      -0.7353      0.00000
     10       0.0003      0.00000
     11       0.0001      0.00000
     12      -0.4934      0.00000
     13       0.4938      0.00000
     14       0.0002      0.00000
     15       0.0003      0.00000
     16       0.0001      0.00000

 k-point  25 :       0.0000    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0365      0.00000
      2       0.0128      0.00000
      3       0.7349      0.00000
      4      -0.7077      0.00000
      5      -0.0223      0.00000
      6       0.0051      0.00000
      7      -0.2450      0.00000
      8       0.7178      0.00000
      9      -0.8307      0.00000
     10       0.7325      0.00000
     11      -0.2687      0.00000
     12       0.9087      0.00000
     13      -0.7974      0.00000
     14      -0.3990      0.00000
     15       0.0888      0.00000
     16       0.7714      0.00000

 k-point  26 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
      1       0.0803      0.00000
      2      -0.0598      0.00000
      3       0.1603      0.00000
      4       0.0950      0.00000
      5      -0.0588      0.00000
      6      -0.0412      0.00000
      7      -0.9638      0.00000
      8      -0.3951      0.00000
      9       0.8292      0.00000
     10       0.2675      0.00000
     11      -0.1178      0.00000
     12       0.5942      0.00000
     13       1.1295      0.00000
     14      -0.6710      0.00000
     15      -0.9475      0.00000
     16       0.0444      0.00000

 k-point  27 :       0.1429   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.0354      0.00000
      2      -0.0127      0.00000
      3      -0.7347      0.00000
      4       0.7079      0.00000
      5       0.0223      0.00000
      6      -0.0051      0.00000
      7       0.2456      0.00000
      8      -0.7169      0.00000
      9       0.8316      0.00000
     10      -0.7319      0.00000
     11       0.2690      0.00000
     12      -0.9083      0.00000
     13       0.7979      0.00000
     14       0.3995      0.00000
     15      -0.0883      0.00000
     16      -0.7713      0.00000

 k-point  28 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.1366      0.00000
      2       0.3129      0.00000
      3       0.6699      0.00000
      4      -0.8552      0.00000
      5      -0.0458      0.00000
      6       0.0325      0.00000
      7      -0.5903      0.00000
      8      -1.1868      0.00000
      9       0.8332      0.00000
     10       0.9055      0.00000
     11       1.8117      0.00000
     12      -1.3429      0.00000
     13      -0.4960      0.00000
     14       0.0667      0.00000
     15       0.9846      0.00000
     16      -0.0803      0.00000

 k-point  29 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
      1       0.1706      0.00000
      2       0.3903      0.00000
      3       0.2900      0.00000
      4      -0.1263      0.00000
      5      -0.2386      0.00000
      6      -0.0633      0.00000
      7      -1.1506      0.00000
      8       0.7814      0.00000
      9      -0.6919      0.00000
     10       0.6094      0.00000
     11      -0.6953      0.00000
     12       1.6782      0.00000
     13       1.1262      0.00000
     14      -0.9385      0.00000
     15      -0.9116      0.00000
     16       0.3187      0.00000

 k-point  30 :       0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.1354      0.00000
      2      -0.3128      0.00000
      3      -0.6698      0.00000
      4       0.8554      0.00000
      5       0.0459      0.00000
      6      -0.0325      0.00000
      7       0.5908      0.00000
      8       1.1876      0.00000
      9      -0.8323      0.00000
     10      -0.9050      0.00000
     11      -1.8113      0.00000
     12       1.3433      0.00000
     13       0.4965      0.00000
     14      -0.0662      0.00000
     15      -0.9840      0.00000
     16       0.0806      0.00000

 k-point  31 :       0.0000   -0.4286    0.1429
  band No.  band energies     occupation 
      1       0.2217      0.00000
      2       0.3641      0.00000
      3       0.6354      0.00000
      4      -0.0804      0.00000
      5       0.0298      0.00000
      6      -0.3536      0.00000
      7      -1.3487      0.00000
      8      -1.2868      0.00000
      9       0.9911      0.00000
     10       0.8015      0.00000
     11       2.3356      0.00000
     12      -1.6971      0.00000
     13       0.6847      0.00000
     14      -0.4045      0.00000
     15       0.9123      0.00000
     16      -1.6506      0.00000

 k-point  32 :       0.1429    0.0000   -0.4286
  band No.  band energies     occupation 
      1       0.1822      0.00000
      2       0.4227      0.00000
      3       0.2957      0.00000
      4       0.1107      0.00000
      5      -0.0715      0.00000
      6      -0.2889      0.00000
      7      -1.2452      0.00000
      8       0.6099      0.00000
      9      -0.7147      0.00000
     10       0.6700      0.00000
     11      -0.4294      0.00000
     12       1.6762      0.00000
     13       0.6758      0.00000
     14      -1.0941      0.00000
     15      -0.8586      0.00000
     16       0.7563      0.00000

 k-point  33 :      -0.5714   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.2205      0.00000
      2      -0.3640      0.00000
      3      -0.6353      0.00000
      4       0.0804      0.00000
      5      -0.0299      0.00000
      6       0.3537      0.00000
      7       1.3492      0.00000
      8       1.2876      0.00000
      9      -0.9902      0.00000
     10      -0.8011      0.00000
     11      -2.3353      0.00000
     12       1.6975      0.00000
     13      -0.6841      0.00000
     14       0.4049      0.00000
     15      -0.9118      0.00000
     16       1.6510      0.00000

 k-point  34 :       0.0000   -0.2857    0.1429
  band No.  band energies     occupation 
      1       0.1981      0.00000
      2       0.3361      0.00000
      3       0.6754      0.00000
      4      -0.4519      0.00000
      5      -0.0157      0.00000
      6      -0.2481      0.00000
      7      -1.3377      0.00000
      8      -0.9832      0.00000
      9       1.0955      0.00000
     10       0.5807      0.00000
     11       2.2630      0.00000
     12      -1.8171      0.00000
     13       1.2020      0.00000
     14       0.5070      0.00000
     15      -1.0524      0.00000
     16      -0.7715      0.00000

 k-point  35 :       0.1429    0.0000   -0.2857
  band No.  band energies     occupation 
      1       0.0912      0.00000
      2       0.4631      0.00000
      3       0.1697      0.00000
      4      -0.5017      0.00000
      5      -0.0533      0.00000
      6      -0.0006      0.00000
      7      -0.6240      0.00000
      8       0.4211      0.00000
      9      -0.4315      0.00000
     10       0.5228      0.00000
     11      -0.3105      0.00000
     12       1.2592      0.00000
     13       0.0782      0.00000
     14      -0.8784      0.00000
     15       0.0595      0.00000
     16       0.0988      0.00000

 k-point  36 :      -0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.1970      0.00000
      2      -0.3360      0.00000
      3      -0.6753      0.00000
      4       0.4520      0.00000
      5       0.0157      0.00000
      6       0.2482      0.00000
      7       1.3382      0.00000
      8       0.9840      0.00000
      9      -1.0946      0.00000
     10      -0.5802      0.00000
     11      -2.2627      0.00000
     12       1.8174      0.00000
     13      -1.2014      0.00000
     14      -0.5066      0.00000
     15       1.0527      0.00000
     16       0.7720      0.00000

 k-point  37 :       0.0000   -0.1429    0.1429
  band No.  band energies     occupation 
      1       0.1094      0.00000
      2      -0.6009      0.00000
      3       0.7124      0.00000
      4       0.1483      0.00000
      5      -0.0258      0.00000
      6      -0.1020      0.00000
      7      -1.3458      0.00000
      8      -0.4869      0.00000
      9       1.0745      0.00000
     10       0.1950      0.00000
     11       1.2067      0.00000
     12      -1.2526      0.00000
     13       1.9185      0.00000
     14      -0.0884      0.00000
     15      -1.5501      0.00000
     16      -1.0199      0.00000

 k-point  38 :      -0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.1083      0.00000
      2       0.6011      0.00000
      3      -0.7122      0.00000
      4      -0.1483      0.00000
      5       0.0258      0.00000
      6       0.1020      0.00000
      7       1.3464      0.00000
      8       0.4878      0.00000
      9      -1.0735      0.00000
     10      -0.1944      0.00000
     11      -1.2063      0.00000
     12       1.2530      0.00000
     13      -1.9182      0.00000
     14       0.0888      0.00000
     15       1.5505      0.00000
     16       1.0202      0.00000

 k-point  39 :       0.0000    0.2857    0.2857
  band No.  band energies     occupation 
      1       0.0006      0.00000
      2       0.0001      0.00000
      3       0.7793      0.00000
      4      -0.7792      0.00000
      5       0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0003      0.00000
      8       0.5357      0.00000
      9      -0.5349      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0003      0.00000
     13      -0.6123      0.00000
     14       0.6129      0.00000
     15       0.0003      0.00000
     16       0.0001      0.00000

 k-point  40 :       0.0000    0.4286    0.2857
  band No.  band energies     occupation 
      1       0.0428      0.00000
      2       0.1397      0.00000
      3       0.7644      0.00000
      4      -0.8292      0.00000
      5      -0.0412      0.00000
      6       0.0087      0.00000
      7      -0.1185      0.00000
      8      -0.8014      0.00000
      9       0.5420      0.00000
     10       1.7397      0.00000
     11      -1.2814      0.00000
     12       0.3121      0.00000
     13      -1.0548      0.00000
     14       0.5598      0.00000
     15       0.6228      0.00000
     16       0.2387      0.00000

 k-point  41 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
      1       0.0790      0.00000
      2       0.0938      0.00000
      3       0.1436      0.00000
      4       0.1864      0.00000
      5      -0.2278      0.00000
      6      -0.0309      0.00000
      7      -1.0024      0.00000
      8       0.8679      0.00000
      9      -0.2792      0.00000
     10       0.0922      0.00000
     11      -0.1771      0.00000
     12       0.7520      0.00000
     13       1.1232      0.00000
     14      -0.6155      0.00000
     15      -0.8620      0.00000
     16      -0.8400      0.00000

 k-point  42 :       0.1429   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.0417      0.00000
      2      -0.1396      0.00000
      3      -0.7643      0.00000
      4       0.8293      0.00000
      5       0.0412      0.00000
      6      -0.0088      0.00000
      7       0.1191      0.00000
      8       0.8022      0.00000
      9      -0.5411      0.00000
     10      -1.7394      0.00000
     11       1.2818      0.00000
     12      -0.3115      0.00000
     13       1.0553      0.00000
     14      -0.5591      0.00000
     15      -0.6221      0.00000
     16      -0.2382      0.00000

 k-point  43 :       0.0000   -0.4286    0.2857
  band No.  band energies     occupation 
      1       0.1451      0.00000
      2       0.4137      0.00000
      3       0.7236      0.00000
      4      -0.5424      0.00000
      5      -0.0034      0.00000
      6      -0.1440      0.00000
      7      -0.9194      0.00000
      8      -0.9956      0.00000
      9       0.7059      0.00000
     10       1.9019      0.00000
     11      -0.2487      0.00000
     12       0.1299      0.00000
     13      -1.7050      0.00000
     14       0.4198      0.00000
     15       1.1134      0.00000
     16      -0.5016      0.00000

 k-point  44 :       0.2857    0.0000   -0.4286
  band No.  band energies     occupation 
      1       0.0858      0.00000
      2       0.1436      0.00000
      3       0.1498      0.00000
      4       0.2401      0.00000
      5      -0.0391      0.00000
      6      -0.1180      0.00000
      7      -1.1948      0.00000
      8       0.8026      0.00000
      9      -0.2860      0.00000
     10       0.1356      0.00000
     11      -0.2800      0.00000
     12       0.9715      0.00000
     13       1.0374      0.00000
     14      -0.8469      0.00000
     15      -0.6566      0.00000
     16      -0.5588      0.00000

 k-point  45 :      -0.7143   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.1439      0.00000
      2      -0.4136      0.00000
      3      -0.7235      0.00000
      4       0.5424      0.00000
      5       0.0034      0.00000
      6       0.1440      0.00000
      7       0.9199      0.00000
      8       0.9963      0.00000
      9      -0.7050      0.00000
     10      -1.9017      0.00000
     11       0.2493      0.00000
     12      -0.1293      0.00000
     13       1.7055      0.00000
     14      -0.4194      0.00000
     15      -1.1128      0.00000
     16       0.5023      0.00000

 k-point  46 :       0.0000   -0.2857    0.2857
  band No.  band energies     occupation 
      1       0.2170      0.00000
      2       0.4668      0.00000
      3       0.6983      0.00000
      4       0.1042      0.00000
      5      -0.0284      0.00000
      6      -0.6926      0.00000
      7      -1.6457      0.00000
      8      -0.7668      0.00000
      9       0.9354      0.00000
     10       1.5645      0.00000
     11       0.6299      0.00000
     12       1.5651      0.00000
     13      -2.2046      0.00000
     14       1.1065      0.00000
     15      -1.5473      0.00000
     16      -2.0679      0.00000

 k-point  47 :      -0.5714   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.2158      0.00000
      2      -0.4667      0.00000
      3      -0.6982      0.00000
      4      -0.1041      0.00000
      5       0.0284      0.00000
      6       0.6927      0.00000
      7       1.6462      0.00000
      8       0.7675      0.00000
      9      -0.9346      0.00000
     10      -1.5642      0.00000
     11      -0.6293      0.00000
     12      -1.5644      0.00000
     13       2.2050      0.00000
     14      -1.1060      0.00000
     15       1.5477      0.00000
     16       2.0686      0.00000

 k-point  48 :       0.0000    0.4286    0.4286
  band No.  band energies     occupation 
      1       0.0006      0.00000
      2       0.0001      0.00000
      3       0.8225      0.00000
      4      -0.8224      0.00000
      5      -0.0000      0.00000
      6       0.0000      0.00000
      7       0.0002      0.00000
      8       0.4010      0.00000
      9      -0.4002      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0005      0.00000
     13      -1.0669      0.00000
     14       1.0674      0.00000
     15       0.0003      0.00000
     16       0.1610      0.00000

 k-point  49 :       0.0000   -0.4286    0.4286
  band No.  band energies     occupation 
      1       0.0450      0.00000
      2       0.1773      0.00000
      3       0.8089      0.00000
      4      -0.8084      0.00000
      5      -0.0133      0.00000
      6      -0.0347      0.00000
      7      -0.2035      0.00000
      8      -0.7344      0.00000
      9       0.4690      0.00000
     10       1.6913      0.00000
     11      -1.2388      0.00000
     12      -0.3939      0.00000
     13      -1.6962      0.00000
     14       2.1090      0.00000
     15       1.2894      0.00000
     16      -1.5253      0.00000

 k-point  50 :      -0.8571   -0.4286   -0.4286
  band No.  band energies     occupation 
      1      -0.0438      0.00000
      2      -0.1771      0.00000
      3      -0.8088      0.00000
      4       0.8085      0.00000
      5       0.0133      0.00000
      6       0.0347      0.00000
      7       0.2040      0.00000
      8       0.7351      0.00000
      9      -0.4682      0.00000
     10      -1.6911      0.00000
     11       1.2392      0.00000
     12       0.3947      0.00000
     13       1.6967      0.00000
     14      -2.1085      0.00000
     15      -1.2888      0.00000
     16       1.5260      0.00000

 k-point  51 :       0.1429    0.4286    0.2857
  band No.  band energies     occupation 
      1       0.0006      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       0.0003      0.00000
      8       0.0004      0.00000
      9       0.0004      0.00000
     10       0.0003      0.00000
     11       0.0001      0.00000
     12       0.0002      0.00000
     13       0.0003      0.00000
     14       0.0003      0.00000
     15       0.0003      0.00000
     16       0.0002      0.00000

 k-point  52 :       0.2857    0.1429    0.4286
  band No.  band energies     occupation 
      1       0.0006      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       0.0003      0.00000
      8       0.0004      0.00000
      9       0.0004      0.00000
     10       0.0003      0.00000
     11       0.0002      0.00000
     12       0.0002      0.00000
     13       0.0002      0.00000
     14       0.0003      0.00000
     15       0.0003      0.00000
     16       0.0002      0.00000

 k-point  53 :       0.1429    0.2857   -0.1429
  band No.  band energies     occupation 
      1       0.1613      0.00000
      2       0.1905      0.00000
      3       0.4079      0.00000
      4      -0.0094      0.00000
      5      -0.1175      0.00000
      6      -0.1964      0.00000
      7      -1.5819      0.00000
      8      -0.5377      0.00000
      9       1.2523      0.00000
     10      -0.0435      0.00000
     11      -0.0138      0.00000
     12       2.2671      0.00000
     13      -0.5598      0.00000
     14       0.5289      0.00000
     15      -1.8001      0.00000
     16      -1.7954      0.00000

 k-point  54 :       0.1429   -0.4286    0.2857
  band No.  band energies     occupation 
      1       0.1009      0.00000
      2       0.2161      0.00000
      3       0.4457      0.00000
      4      -0.3427      0.00000
      5       0.0292      0.00000
      6      -0.1615      0.00000
      7      -0.6340      0.00000
      8      -0.3046      0.00000
      9       0.2847      0.00000
     10       0.6568      0.00000
     11       0.9080      0.00000
     12      -0.6479      0.00000
     13      -0.5516      0.00000
     14       0.3201      0.00000
     15      -0.4662      0.00000
     16       0.9219      0.00000

 k-point  55 :       0.2857    0.1429   -0.4286
  band No.  band energies     occupation 
      1       0.0848      0.00000
      2       0.2925      0.00000
      3      -0.0582      0.00000
      4       0.2497      0.00000
      5      -0.0276      0.00000
      6      -0.2349      0.00000
      7      -1.0504      0.00000
      8       1.3737      0.00000
      9      -0.9009      0.00000
     10       0.8906      0.00000
     11      -1.3564      0.00000
     12       0.7073      0.00000
     13       1.6517      0.00000
     14      -0.3382      0.00000
     15      -1.0863      0.00000
     16      -1.0828      0.00000

 k-point  56 :       0.1429   -0.5714   -0.1429
  band No.  band energies     occupation 
      1       0.1796      0.00000
      2       0.2622      0.00000
      3       0.6343      0.00000
      4       0.1554      0.00000
      5      -0.1200      0.00000
      6      -0.4220      0.00000
      7      -1.4757      0.00000
      8      -0.6829      0.00000
      9       0.9880      0.00000
     10       0.2648      0.00000
     11       0.7814      0.00000
     12       0.9197      0.00000
     13      -0.0544      0.00000
     14      -0.5244      0.00000
     15      -0.6642      0.00000
     16      -0.6742      0.00000

 k-point  57 :      -0.7143   -0.1429   -0.2857
  band No.  band energies     occupation 
      1      -0.0997      0.00000
      2      -0.2160      0.00000
      3      -0.4456      0.00000
      4       0.3427      0.00000
      5      -0.0292      0.00000
      6       0.1616      0.00000
      7       0.6345      0.00000
      8       0.3053      0.00000
      9      -0.2839      0.00000
     10      -0.6563      0.00000
     11      -0.9076      0.00000
     12       0.6484      0.00000
     13       0.5521      0.00000
     14      -0.3197      0.00000
     15       0.4667      0.00000
     16      -0.9213      0.00000

 k-point  58 :       0.5714    0.7143    0.4286
  band No.  band energies     occupation 
      1      -0.0836      0.00000
      2      -0.2924      0.00000
      3       0.0583      0.00000
      4      -0.2497      0.00000
      5       0.0276      0.00000
      6       0.2350      0.00000
      7       1.0509      0.00000
      8      -1.3731      0.00000
      9       0.9018      0.00000
     10      -0.8900      0.00000
     11       1.3568      0.00000
     12      -0.7068      0.00000
     13      -1.6512      0.00000
     14       0.3387      0.00000
     15       1.0868      0.00000
     16       1.0833      0.00000

 k-point  59 :       0.1429   -0.4286    0.4286
  band No.  band energies     occupation 
      1       0.0006      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       0.0003      0.00000
      8       0.0004      0.00000
      9       0.0004      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0003      0.00000
     13       0.0003      0.00000
     14       0.0003      0.00000
     15       0.0003      0.00000
     16       0.0003      0.00000

 k-point  60 :       0.4286    0.1429   -0.4286
  band No.  band energies     occupation 
      1       0.0006      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       0.0004      0.00000
     10       0.0002      0.00000
     11       0.0003      0.00000
     12       0.0003      0.00000
     13       0.0003      0.00000
     14       0.0003      0.00000
     15       0.0003      0.00000
     16       0.0003      0.00000

 k-point  61 :       0.2857   -0.5714   -0.1429
  band No.  band energies     occupation 
      1       0.0838      0.00000
      2       0.0885      0.00000
      3       0.4019      0.00000
      4       0.0890      0.00000
      5      -0.0700      0.00000
      6      -0.1953      0.00000
      7      -1.0516      0.00000
      8      -0.5235      0.00000
      9       1.0445      0.00000
     10      -0.1267      0.00000
     11       0.0223      0.00000
     12       1.5802      0.00000
     13      -0.4982      0.00000
     14      -0.1556      0.00000
     15      -0.4171      0.00000
     16      -1.1615      0.00000

 k-point  62 :       0.1429   -0.2857    0.4286
  band No.  band energies     occupation 
      1       0.1024      0.00000
      2       0.2161      0.00000
      3       0.6361      0.00000
      4      -0.3699      0.00000
      5       0.0073      0.00000
      6      -0.0384      0.00000
      7      -0.9248      0.00000
      8      -0.9367      0.00000
      9       0.9824      0.00000
     10       1.3985      0.00000
     11      -0.3812      0.00000
     12       0.5191      0.00000
     13      -1.3687      0.00000
     14       0.2871      0.00000
     15       0.5165      0.00000
     16      -0.8826      0.00000

 k-point  63 :       0.4286    0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.0006      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       0.0004      0.00000
     10       0.0002      0.00000
     11       0.0003      0.00000
     12       0.0002      0.00000
     13       0.0003      0.00000
     14       0.0002      0.00000
     15       0.0003      0.00000
     16       0.0003      0.00000

 k-point  64 :      -0.7143   -0.2857   -0.4286
  band No.  band energies     occupation 
      1      -0.1011      0.00000
      2      -0.2159      0.00000
      3      -0.6360      0.00000
      4       0.3699      0.00000
      5      -0.0073      0.00000
      6       0.0385      0.00000
      7       0.9253      0.00000
      8       0.9374      0.00000
      9      -0.9816      0.00000
     10      -1.3981      0.00000
     11       0.3818      0.00000
     12      -0.5187      0.00000
     13       1.3691      0.00000
     14      -0.2866      0.00000
     15      -0.5159      0.00000
     16       0.8833      0.00000


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


    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0313: real time      0.0313
    STRESS:  cpu time      0.4893: real time      0.4893
    FORCOR:  cpu time      0.0330: real time      0.0330
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0024: real time      0.0023
    FORNL :  cpu time      0.0316: real time      0.0316
    STRESS:  cpu time      0.4895: real time      0.4895
    FORCOR:  cpu time      0.0329: real time      0.0329
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0318: real time      0.0319
    STRESS:  cpu time      0.4912: real time      0.4912
    FORCOR:  cpu time      0.0330: real time      0.0330
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0314: real time      0.0314
    STRESS:  cpu time      0.4914: real time      0.4916
    FORCOR:  cpu time      0.0329: real time      0.0329
    OFIELD:  cpu time      0.0001: real time      0.0001

 INTERNAL STRAIN TENSOR  FOR ION    1  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
    -0.00352  0.00000  0.00000
     0.00000  0.00877 -5.76585
     0.00000 -5.76585  0.00877


 POSITION                   FORCE-CONSTANT FOR ION    1 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      1.34888      1.34888      1.34888        -5.945735     -0.000000      0.000000
      0.00000      0.00000      0.00000         5.945735      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


 BORN EFFECTIVE CHARGE FOR ION    1 DIRECTION 1 :  -2.041  -0.000  -0.000
                   rigid augmentation           :   0.815   0.000   0.000
                   ionic contribution           :   6.000   0.000   0.000
                   Berry contribution           :  -8.857  -0.000  -0.000


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


 Linear response progress:
  Degree of freedom:   2/  2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.3955000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.6977500000,   2.6977500000)
 A2 = (   2.6977500000,   0.0000000000,   2.6977500000)
 A3 = (   2.6977500000,   2.6977500000,   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 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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      0.6757: real time      0.6759
    HAMIL1:  cpu time      0.3100: real time      0.3100
    LRDIAG:  cpu time      0.0375: real time      0.0375
    LRDIIS:  cpu time      1.0453: real time      1.0454
    LRDIAG:  cpu time      0.0375: real time      0.0375
    --------------------------------------------
      LOOP:  cpu time      2.1069: real time      2.1073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00829409
  -V(xc)+E(xc)   XCENC  =         0.00005555
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20323383
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21147238 eV

  energy without entropy =       -0.21147238


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


   POT+DIJ:  cpu time      0.6750: real time      0.6750
    HAMIL1:  cpu time      0.3198: real time      0.3198
    LRDIAG:  cpu time      0.0382: real time      0.0382
    LRDIIS:  cpu time      1.2002: real time      1.2005
    LRDIAG:  cpu time      0.0378: real time      0.0378
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.4797: real time      2.4801

 Broyden mixing:
  rms(total) = 0.56837E+00    rms(broyden)= 0.56828E+00
  rms(prec ) = 0.70577E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00829409
  -V(xc)+E(xc)   XCENC  =         0.00005555
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20141463
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20965317 eV

  energy without entropy =       -0.20965317


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


   POT+DIJ:  cpu time      0.6767: real time      0.6768
    HAMIL1:  cpu time      0.3198: real time      0.3198
    LRDIAG:  cpu time      0.0379: real time      0.0379
    LRDIIS:  cpu time      1.3822: real time      1.3822
    LRDIAG:  cpu time      0.0378: real time      0.0379
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.6620: real time      2.6622

 Broyden mixing:
  rms(total) = 0.33639E+00    rms(broyden)= 0.33639E+00
  rms(prec ) = 0.42507E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4295
  2.4295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00789575
  -V(xc)+E(xc)   XCENC  =         0.00005211
  PAW double counting   =         0.00040941       -0.00041008
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20153321
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20937752 eV

  energy without entropy =       -0.20937752


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


   POT+DIJ:  cpu time      0.6729: real time      0.6730
    HAMIL1:  cpu time      0.3148: real time      0.3148
    LRDIAG:  cpu time      0.0374: real time      0.0374
    LRDIIS:  cpu time      1.3737: real time      1.3740
    LRDIAG:  cpu time      0.0383: real time      0.0383
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.6464: real time      2.6468

 Broyden mixing:
  rms(total) = 0.15085E-01    rms(broyden)= 0.15079E-01
  rms(prec ) = 0.31655E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7432
  0.9569  2.5295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00734255
  -V(xc)+E(xc)   XCENC  =         0.00004740
  PAW double counting   =         0.00228120       -0.00228319
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20169888
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20899603 eV

  energy without entropy =       -0.20899603


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


   POT+DIJ:  cpu time      0.6767: real time      0.6769
    HAMIL1:  cpu time      0.3183: real time      0.3183
    LRDIAG:  cpu time      0.0378: real time      0.0378
    LRDIIS:  cpu time      1.4101: real time      1.4101
    LRDIAG:  cpu time      0.0377: real time      0.0377
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.6888: real time      2.6891

 Broyden mixing:
  rms(total) = 0.79108E-02    rms(broyden)= 0.79102E-02
  rms(prec ) = 0.15577E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0289
  1.0264  2.4777  2.5826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00732731
  -V(xc)+E(xc)   XCENC  =         0.00004724
  PAW double counting   =         0.00239671       -0.00239851
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20170326
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20898514 eV

  energy without entropy =       -0.20898514


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


   POT+DIJ:  cpu time      0.6743: real time      0.6743
    HAMIL1:  cpu time      0.3149: real time      0.3149
    LRDIAG:  cpu time      0.0370: real time      0.0370
    LRDIIS:  cpu time      1.4046: real time      1.4049
    LRDIAG:  cpu time      0.0384: real time      0.0384
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.6783: real time      2.6788

 Broyden mixing:
  rms(total) = 0.17856E-02    rms(broyden)= 0.17855E-02
  rms(prec ) = 0.38571E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8316
  2.5894  2.3973  1.0563  1.2834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00732861
  -V(xc)+E(xc)   XCENC  =         0.00004721
  PAW double counting   =         0.00242502       -0.00242657
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20170278
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20898573 eV

  energy without entropy =       -0.20898573

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.4893      0.00000
      3      -0.0016      0.00000
      4       0.4911      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7      -0.4118      0.00000
      8       0.0004     -0.00000
      9       0.4112     -0.00000
     10      -0.0000      0.00000
     11       0.3377      0.00000
     12      -0.4532      0.00000
     13       0.1154      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       0.0307      0.00000
      2      -0.5164      0.00000
      3      -0.1530      0.00000
      4       0.7314      0.00000
      5      -0.0082      0.00000
      6      -0.0236      0.00000
      7      -0.6404      0.00000
      8      -0.5039      0.00000
      9       0.8175      0.00000
     10       0.1865      0.00000
     11       0.3624      0.00000
     12       0.9318      0.00000
     13      -0.6967      0.00000
     14      -0.3645      0.00000
     15      -0.3687      0.00000
     16      -0.1942      0.00000

 k-point   3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.1178      0.00000
      2       0.0750      0.00000
      3       0.6879      0.00000
      4      -0.5700      0.00000
      5      -0.0060      0.00000
      6      -0.0781      0.00000
      7      -0.7965      0.00000
      8       0.8383      0.00000
      9      -1.0252      0.00000
     10       0.6558      0.00000
     11       2.5454      0.00000
     12      -1.2853      0.00000
     13       0.2890      0.00000
     14      -0.4161      0.00000
     15      -0.9476      0.00000
     16       0.2052      0.00000

 k-point   4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.2152      0.00000
      2       0.2571      0.00000
      3       0.6181      0.00000
      4      -0.5224      0.00000
      5      -0.1142      0.00000
      6       0.0385      0.00000
      7      -1.0116      0.00000
      8       1.0642      0.00000
      9      -1.6032      0.00000
     10       0.8655      0.00000
     11       3.1324      0.00000
     12      -1.6351      0.00000
     13       0.5240      0.00000
     14      -0.2005      0.00000
     15      -1.4191      0.00000
     16       0.8320      0.00000

 k-point   5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2       0.0000      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   6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0797      0.00000
      2      -0.0598      0.00000
      3       0.1604      0.00000
      4       0.0950      0.00000
      5      -0.0588      0.00000
      6      -0.0412      0.00000
      7      -0.9642      0.00000
      8      -0.3957      0.00000
      9       0.8285      0.00000
     10       0.2675      0.00000
     11      -0.1181      0.00000
     12       0.5942      0.00000
     13       1.1293      0.00000
     14      -0.6719      0.00000
     15      -0.9477      0.00000
     16       0.0455      0.00000

 k-point   7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.1699      0.00000
      2       0.3903      0.00000
      3       0.2901      0.00000
      4      -0.1262      0.00000
      5      -0.2387      0.00000
      6      -0.0633      0.00000
      7      -1.1509      0.00000
      8       0.7808      0.00000
      9      -0.6925      0.00000
     10       0.6094      0.00000
     11      -0.6956      0.00000
     12       1.6781      0.00000
     13       1.1262      0.00000
     14      -0.9395      0.00000
     15      -0.9117      0.00000
     16       0.3194      0.00000

 k-point   8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.1816      0.00000
      2       0.4227      0.00000
      3       0.2959      0.00000
      4       0.1108      0.00000
      5      -0.0716      0.00000
      6      -0.2889      0.00000
      7      -1.2455      0.00000
      8       0.6093      0.00000
      9      -0.7153      0.00000
     10       0.6701      0.00000
     11      -0.4297      0.00000
     12       1.6762      0.00000
     13       0.6752      0.00000
     14      -1.0943      0.00000
     15      -0.8588      0.00000
     16       0.7566      0.00000

 k-point   9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0906      0.00000
      2       0.4630      0.00000
      3       0.1699      0.00000
      4      -0.5018      0.00000
      5      -0.0533      0.00000
      6      -0.0006      0.00000
      7      -0.6243      0.00000
      8       0.4205      0.00000
      9      -0.4321      0.00000
     10       0.5228      0.00000
     11      -0.3107      0.00000
     12       1.2591      0.00000
     13       0.0774      0.00000
     14      -0.8786      0.00000
     15       0.0600      0.00000
     16       0.0986      0.00000

 k-point  10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2       0.0001      0.00000
      3       0.0000      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      -0.0000      0.00000
     15      -0.0000      0.00000
     16       0.0000      0.00000

 k-point  11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2       0.0000      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      -0.0000      0.00000
     15      -0.0000      0.00000
     16       0.0000      0.00000

 k-point  12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0784      0.00000
      2       0.0938      0.00000
      3       0.1437      0.00000
      4       0.1865      0.00000
      5      -0.2278      0.00000
      6      -0.0309      0.00000
      7      -1.0027      0.00000
      8       0.8674      0.00000
      9      -0.2797      0.00000
     10       0.0920      0.00000
     11      -0.1773      0.00000
     12       0.7524      0.00000
     13       1.1230      0.00000
     14      -0.6169      0.00000
     15      -0.8620      0.00000
     16      -0.8404      0.00000

 k-point  13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0852      0.00000
      2       0.1436      0.00000
      3       0.1498      0.00000
      4       0.2402      0.00000
      5      -0.0390      0.00000
      6      -0.1180      0.00000
      7      -1.1951      0.00000
      8       0.8022      0.00000
      9      -0.2865      0.00000
     10       0.1354      0.00000
     11      -0.2802      0.00000
     12       0.9718      0.00000
     13       1.0372      0.00000
     14      -0.8480      0.00000
     15      -0.6568      0.00000
     16      -0.5591      0.00000

 k-point  14 :      -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      -0.0000      0.00000
      8      -0.0000      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  15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2       0.0000      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      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0001      0.00000

 k-point  16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0000      0.00000
      8      -0.0000      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  17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.1606      0.00000
      2       0.1904      0.00000
      3       0.4081      0.00000
      4      -0.0094      0.00000
      5      -0.1174      0.00000
      6      -0.1965      0.00000
      7      -1.5822      0.00000
      8      -0.5383      0.00000
      9       1.2515      0.00000
     10      -0.0435      0.00000
     11      -0.0140      0.00000
     12       2.2681      0.00000
     13      -0.5606      0.00000
     14       0.5277      0.00000
     15      -1.8003      0.00000
     16      -1.7964      0.00000

 k-point  18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.1789      0.00000
      2       0.2623      0.00000
      3       0.6345      0.00000
      4       0.1555      0.00000
      5      -0.1200      0.00000
      6      -0.4221      0.00000
      7      -1.4759      0.00000
      8      -0.6835      0.00000
      9       0.9873      0.00000
     10       0.2648      0.00000
     11       0.7817      0.00000
     12       0.9199      0.00000
     13      -0.0554      0.00000
     14      -0.5254      0.00000
     15      -0.6646      0.00000
     16      -0.6744      0.00000

 k-point  19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.0831      0.00000
      2       0.0885      0.00000
      3       0.4021      0.00000
      4       0.0890      0.00000
      5      -0.0700      0.00000
      6      -0.1954      0.00000
      7      -1.0519      0.00000
      8      -0.5241      0.00000
      9       1.0441      0.00000
     10      -0.1269      0.00000
     11       0.0220      0.00000
     12       1.5811      0.00000
     13      -0.4996      0.00000
     14      -0.1562      0.00000
     15      -0.4175      0.00000
     16      -1.1617      0.00000

 k-point  20 :      -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      -0.0000      0.00000
      8      -0.0000      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  21 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0309      0.00000
      2       0.5165      0.00000
      3      -0.5145      0.00000
      4      -0.0636      0.00000
      5       0.0238      0.00000
      6       0.0084      0.00000
      7       0.6403      0.00000
      8      -0.7917      0.00000
      9       0.4778      0.00000
     10      -0.1865      0.00000
     11      -0.3624      0.00000
     12       0.2932      0.00000
     13      -0.5284      0.00000
     14       0.2946      0.00000
     15       0.4384      0.00000
     16       0.1943      0.00000

 k-point  22 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.1180      0.00000
      2      -0.5372      0.00000
      3      -0.2258      0.00000
      4       0.5703      0.00000
      5       0.0818      0.00000
      6       0.0026      0.00000
      7       0.7964      0.00000
      8       0.0667      0.00000
      9       0.1200      0.00000
     10      -0.6559      0.00000
     11       0.3794      0.00000
     12      -1.6396      0.00000
     13      -0.2891      0.00000
     14       0.1433      0.00000
     15       1.2203      0.00000
     16      -0.2052      0.00000

 k-point  23 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.2154      0.00000
      2      -0.5290      0.00000
      3      -0.3459      0.00000
      4       0.5225      0.00000
      5       0.0190      0.00000
      6       0.0570      0.00000
      7       1.0116      0.00000
      8       0.7706      0.00000
      9      -0.2319      0.00000
     10      -0.8655      0.00000
     11       0.5619      0.00000
     12      -2.0593      0.00000
     13      -0.5240      0.00000
     14       0.2005      0.00000
     15      -0.6844      0.00000
     16       1.2713      0.00000

 k-point  24 :       0.0000    0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2       0.0001      0.00000
      3      -0.7479      0.00000
      4       0.7480      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7      -0.0000      0.00000
      8      -0.7353      0.00000
      9       0.7352      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12       0.4939      0.00000
     13      -0.4940      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16       0.0000      0.00000

 k-point  25 :       0.0000    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0361      0.00000
      2      -0.0127      0.00000
      3      -0.7347      0.00000
      4       0.7078      0.00000
      5       0.0224      0.00000
      6      -0.0050      0.00000
      7       0.2452      0.00000
      8      -0.7169      0.00000
      9       0.8308      0.00000
     10      -0.7329      0.00000
     11       0.2692      0.00000
     12      -0.9085      0.00000
     13       0.7982      0.00000
     14       0.3988      0.00000
     15      -0.0883      0.00000
     16      -0.7727      0.00000

 k-point  26 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
      1      -0.0799      0.00000
      2       0.0599      0.00000
      3      -0.1602      0.00000
      4      -0.0948      0.00000
      5       0.0590      0.00000
      6       0.0413      0.00000
      7       0.9641      0.00000
      8       0.3955      0.00000
      9      -0.8286      0.00000
     10      -0.2676      0.00000
     11       0.1181      0.00000
     12      -0.5942      0.00000
     13      -1.1294      0.00000
     14       0.6718      0.00000
     15       0.9477      0.00000
     16      -0.0455      0.00000

 k-point  27 :       0.1429   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.0359      0.00000
      2       0.0128      0.00000
      3       0.7348      0.00000
      4      -0.7077      0.00000
      5      -0.0223      0.00000
      6       0.0052      0.00000
      7      -0.2452      0.00000
      8       0.7168      0.00000
      9      -0.8310      0.00000
     10       0.7328      0.00000
     11      -0.2692      0.00000
     12       0.9085      0.00000
     13      -0.7983      0.00000
     14      -0.3988      0.00000
     15       0.0882      0.00000
     16       0.7727      0.00000

 k-point  28 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.1362      0.00000
      2      -0.3129      0.00000
      3      -0.6698      0.00000
      4       0.8555      0.00000
      5       0.0459      0.00000
      6      -0.0324      0.00000
      7       0.5905      0.00000
      8       1.1871      0.00000
      9      -0.8323      0.00000
     10      -0.9061      0.00000
     11      -1.8121      0.00000
     12       1.3440      0.00000
     13       0.4972      0.00000
     14      -0.0674      0.00000
     15      -0.9840      0.00000
     16       0.0794      0.00000

 k-point  29 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.1701      0.00000
      2      -0.3902      0.00000
      3      -0.2900      0.00000
      4       0.1263      0.00000
      5       0.2388      0.00000
      6       0.0634      0.00000
      7       1.1509      0.00000
      8      -0.7809      0.00000
      9       0.6924      0.00000
     10      -0.6095      0.00000
     11       0.6956      0.00000
     12      -1.6781      0.00000
     13      -1.1263      0.00000
     14       0.9395      0.00000
     15       0.9116      0.00000
     16      -0.3194      0.00000

 k-point  30 :       0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1360      0.00000
      2       0.3131      0.00000
      3       0.6699      0.00000
      4      -0.8554      0.00000
      5      -0.0458      0.00000
      6       0.0326      0.00000
      7      -0.5905      0.00000
      8      -1.1872      0.00000
      9       0.8322      0.00000
     10       0.9061      0.00000
     11       1.8121      0.00000
     12      -1.3440      0.00000
     13      -0.4973      0.00000
     14       0.0674      0.00000
     15       0.9839      0.00000
     16      -0.0794      0.00000

 k-point  31 :       0.0000   -0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.2213      0.00000
      2      -0.3642      0.00000
      3      -0.6353      0.00000
      4       0.0805      0.00000
      5      -0.0297      0.00000
      6       0.3538      0.00000
      7       1.3489      0.00000
      8       1.2872      0.00000
      9      -0.9902      0.00000
     10      -0.8022      0.00000
     11      -2.3361      0.00000
     12       1.6982      0.00000
     13      -0.6843      0.00000
     14       0.4043      0.00000
     15      -0.9115      0.00000
     16       1.6500      0.00000

 k-point  32 :       0.1429    0.0000   -0.4286
  band No.  band energies     occupation 
      1      -0.1818      0.00000
      2      -0.4225      0.00000
      3      -0.2957      0.00000
      4      -0.1106      0.00000
      5       0.0717      0.00000
      6       0.2891      0.00000
      7       1.2454      0.00000
      8      -0.6094      0.00000
      9       0.7152      0.00000
     10      -0.6701      0.00000
     11       0.4297      0.00000
     12      -1.6762      0.00000
     13      -0.6753      0.00000
     14       1.0943      0.00000
     15       0.8587      0.00000
     16      -0.7567      0.00000

 k-point  33 :      -0.5714   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.2211      0.00000
      2       0.3644      0.00000
      3       0.6354      0.00000
      4      -0.0804      0.00000
      5       0.0299      0.00000
      6      -0.3537      0.00000
      7      -1.3489      0.00000
      8      -1.2873      0.00000
      9       0.9901      0.00000
     10       0.8021      0.00000
     11       2.3361      0.00000
     12      -1.6983      0.00000
     13       0.6842      0.00000
     14      -0.4043      0.00000
     15       0.9115      0.00000
     16      -1.6500      0.00000

 k-point  34 :       0.0000   -0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.1977      0.00000
      2      -0.3361      0.00000
      3      -0.6753      0.00000
      4       0.4519      0.00000
      5       0.0158      0.00000
      6       0.2484      0.00000
      7       1.3379      0.00000
      8       0.9837      0.00000
      9      -1.0946      0.00000
     10      -0.5813      0.00000
     11      -2.2634      0.00000
     12       1.8180      0.00000
     13      -1.2022      0.00000
     14      -0.5060      0.00000
     15       1.0524      0.00000
     16       0.7709      0.00000

 k-point  35 :       0.1429    0.0000   -0.2857
  band No.  band energies     occupation 
      1      -0.0907      0.00000
      2      -0.4630      0.00000
      3      -0.1696      0.00000
      4       0.5019      0.00000
      5       0.0534      0.00000
      6       0.0007      0.00000
      7       0.6242      0.00000
      8      -0.4206      0.00000
      9       0.4320      0.00000
     10      -0.5229      0.00000
     11       0.3106      0.00000
     12      -1.2592      0.00000
     13      -0.0774      0.00000
     14       0.8786      0.00000
     15      -0.0600      0.00000
     16      -0.0987      0.00000

 k-point  36 :      -0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1975      0.00000
      2       0.3363      0.00000
      3       0.6754      0.00000
      4      -0.4518      0.00000
      5      -0.0156      0.00000
      6      -0.2482      0.00000
      7      -1.3380      0.00000
      8      -0.9837      0.00000
      9       1.0945      0.00000
     10       0.5812      0.00000
     11       2.2634      0.00000
     12      -1.8180      0.00000
     13       1.2021      0.00000
     14       0.5059      0.00000
     15      -1.0524      0.00000
     16      -0.7710      0.00000

 k-point  37 :       0.0000   -0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.1090      0.00000
      2       0.6010      0.00000
      3      -0.7122      0.00000
      4      -0.1483      0.00000
      5       0.0259      0.00000
      6       0.1022      0.00000
      7       1.3460      0.00000
      8       0.4874      0.00000
      9      -1.0736      0.00000
     10      -0.1955      0.00000
     11      -1.2066      0.00000
     12       1.2532      0.00000
     13      -1.9187      0.00000
     14       0.0897      0.00000
     15       1.5498      0.00000
     16       1.0193      0.00000

 k-point  38 :      -0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1088      0.00000
      2      -0.6009      0.00000
      3       0.7123      0.00000
      4       0.1485      0.00000
      5      -0.0257      0.00000
      6      -0.1020      0.00000
      7      -1.3461      0.00000
      8      -0.4875      0.00000
      9       1.0734      0.00000
     10       0.1954      0.00000
     11       1.2066      0.00000
     12      -1.2532      0.00000
     13       1.9187      0.00000
     14      -0.0897      0.00000
     15      -1.5499      0.00000
     16      -1.0193      0.00000

 k-point  39 :       0.0000    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2       0.0001      0.00000
      3      -0.7792      0.00000
      4       0.7793      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7      -0.0000      0.00000
      8      -0.5348      0.00000
      9       0.5347      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13       0.6132      0.00000
     14      -0.6133      0.00000
     15      -0.0001      0.00000
     16       0.0000      0.00000

 k-point  40 :       0.0000    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0424      0.00000
      2      -0.1397      0.00000
      3      -0.7643      0.00000
      4       0.8294      0.00000
      5       0.0413      0.00000
      6      -0.0086      0.00000
      7       0.1187      0.00000
      8       0.8015      0.00000
      9      -0.5411      0.00000
     10      -1.7406      0.00000
     11       1.2824      0.00000
     12      -0.3119      0.00000
     13       1.0558      0.00000
     14      -0.5602      0.00000
     15      -0.6224      0.00000
     16      -0.2393      0.00000

 k-point  41 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.0786      0.00000
      2      -0.0937      0.00000
      3      -0.1435      0.00000
      4      -0.1863      0.00000
      5       0.2279      0.00000
      6       0.0311      0.00000
      7       1.0027      0.00000
      8      -0.8675      0.00000
      9       0.2796      0.00000
     10      -0.0920      0.00000
     11       0.1773      0.00000
     12      -0.7524      0.00000
     13      -1.1230      0.00000
     14       0.6168      0.00000
     15       0.8619      0.00000
     16       0.8404      0.00000

 k-point  42 :       0.1429   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.0422      0.00000
      2       0.1398      0.00000
      3       0.7644      0.00000
      4      -0.8292      0.00000
      5      -0.0411      0.00000
      6       0.0089      0.00000
      7      -0.1188      0.00000
      8      -0.8016      0.00000
      9       0.5409      0.00000
     10       1.7406      0.00000
     11      -1.2824      0.00000
     12       0.3118      0.00000
     13      -1.0559      0.00000
     14       0.5602      0.00000
     15       0.6223      0.00000
     16       0.2392      0.00000

 k-point  43 :       0.0000   -0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.1446      0.00000
      2      -0.4138      0.00000
      3      -0.7234      0.00000
      4       0.5426      0.00000
      5       0.0035      0.00000
      6       0.1441      0.00000
      7       0.9195      0.00000
      8       0.9960      0.00000
      9      -0.7050      0.00000
     10      -1.9030      0.00000
     11       0.2491      0.00000
     12      -0.1293      0.00000
     13       1.7062      0.00000
     14      -0.4204      0.00000
     15      -1.1127      0.00000
     16       0.5015      0.00000

 k-point  44 :       0.2857    0.0000   -0.4286
  band No.  band energies     occupation 
      1      -0.0854      0.00000
      2      -0.1434      0.00000
      3      -0.1497      0.00000
      4      -0.2400      0.00000
      5       0.0392      0.00000
      6       0.1181      0.00000
      7       1.1951      0.00000
      8      -0.8023      0.00000
      9       0.2864      0.00000
     10      -0.1354      0.00000
     11       0.2802      0.00000
     12      -0.9718      0.00000
     13      -1.0373      0.00000
     14       0.8479      0.00000
     15       0.6567      0.00000
     16       0.5590      0.00000

 k-point  45 :      -0.7143   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.1444      0.00000
      2       0.4139      0.00000
      3       0.7235      0.00000
      4      -0.5425      0.00000
      5      -0.0033      0.00000
      6      -0.1439      0.00000
      7      -0.9196      0.00000
      8      -0.9961      0.00000
      9       0.7049      0.00000
     10       1.9030      0.00000
     11      -0.2492      0.00000
     12       0.1292      0.00000
     13      -1.7063      0.00000
     14       0.4204      0.00000
     15       1.1126      0.00000
     16      -0.5016      0.00000

 k-point  46 :       0.0000   -0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.2166      0.00000
      2      -0.4670      0.00000
      3      -0.6981      0.00000
      4      -0.1042      0.00000
      5       0.0285      0.00000
      6       0.6929      0.00000
      7       1.6459      0.00000
      8       0.7674      0.00000
      9      -0.9346      0.00000
     10      -1.5655      0.00000
     11      -0.6301      0.00000
     12      -1.5651      0.00000
     13       2.2057      0.00000
     14      -1.1056      0.00000
     15       1.5479      0.00000
     16       2.0685      0.00000

 k-point  47 :      -0.5714   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.2164      0.00000
      2       0.4671      0.00000
      3       0.6982      0.00000
      4       0.1043      0.00000
      5      -0.0283      0.00000
      6      -0.6928      0.00000
      7      -1.6459      0.00000
      8      -0.7674      0.00000
      9       0.9344      0.00000
     10       1.5655      0.00000
     11       0.6301      0.00000
     12       1.5651      0.00000
     13      -2.2058      0.00000
     14       1.1055      0.00000
     15      -1.5479      0.00000
     16      -2.0686      0.00000

 k-point  48 :       0.0000    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2       0.0000      0.00000
      3      -0.8223      0.00000
      4       0.8224      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7      -0.0000      0.00000
      8      -0.4001      0.00000
      9       0.3999      0.00000
     10       0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0001      0.00000
     13       1.0681      0.00000
     14      -1.0681      0.00000
     15      -0.0001      0.00000
     16      -0.1599      0.00000

 k-point  49 :       0.0000   -0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0445      0.00000
      2      -0.1772      0.00000
      3      -0.8088      0.00000
      4       0.8086      0.00000
      5       0.0134      0.00000
      6       0.0348      0.00000
      7       0.2037      0.00000
      8       0.7344      0.00000
      9      -0.4681      0.00000
     10      -1.6923      0.00000
     11       1.2398      0.00000
     12       0.3943      0.00000
     13       1.6974      0.00000
     14      -2.1100      0.00000
     15      -1.2889      0.00000
     16       1.5250      0.00000

 k-point  50 :      -0.8571   -0.4286   -0.4286
  band No.  band energies     occupation 
      1       0.0443      0.00000
      2       0.1773      0.00000
      3       0.8089      0.00000
      4      -0.8084      0.00000
      5      -0.0132      0.00000
      6      -0.0346      0.00000
      7      -0.2037      0.00000
      8      -0.7345      0.00000
      9       0.4680      0.00000
     10       1.6923      0.00000
     11      -1.2398      0.00000
     12      -0.3944      0.00000
     13      -1.6975      0.00000
     14       2.1099      0.00000
     15       1.2888      0.00000
     16      -1.5251      0.00000

 k-point  51 :       0.1429    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2       0.0001      0.00000
      3       0.0000      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      -0.0000      0.00000
     15      -0.0001      0.00000
     16      -0.0000      0.00000

 k-point  52 :       0.2857    0.1429    0.4286
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2       0.0000      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      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000

 k-point  53 :       0.1429    0.2857   -0.1429
  band No.  band energies     occupation 
      1      -0.1608      0.00000
      2      -0.1903      0.00000
      3      -0.4079      0.00000
      4       0.0095      0.00000
      5       0.1176      0.00000
      6       0.1966      0.00000
      7       1.5822      0.00000
      8       0.5382      0.00000
      9      -1.2517      0.00000
     10       0.0435      0.00000
     11       0.0140      0.00000
     12      -2.2681      0.00000
     13       0.5605      0.00000
     14      -0.5278      0.00000
     15       1.8002      0.00000
     16       1.7964      0.00000

 k-point  54 :       0.1429   -0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.1004      0.00000
      2      -0.2161      0.00000
      3      -0.4456      0.00000
      4       0.3429      0.00000
      5      -0.0291      0.00000
      6       0.1616      0.00000
      7       0.6342      0.00000
      8       0.3050      0.00000
      9      -0.2842      0.00000
     10      -0.6571      0.00000
     11      -0.9084      0.00000
     12       0.6487      0.00000
     13       0.5526      0.00000
     14      -0.3204      0.00000
     15       0.4663      0.00000
     16      -0.9218      0.00000

 k-point  55 :       0.2857    0.1429   -0.4286
  band No.  band energies     occupation 
      1      -0.0843      0.00000
      2      -0.2924      0.00000
      3       0.0583      0.00000
      4      -0.2497      0.00000
      5       0.0277      0.00000
      6       0.2351      0.00000
      7       1.0507      0.00000
      8      -1.3734      0.00000
      9       0.9013      0.00000
     10      -0.8903      0.00000
     11       1.3566      0.00000
     12      -0.7069      0.00000
     13      -1.6522      0.00000
     14       0.3387      0.00000
     15       1.0872      0.00000
     16       1.0830      0.00000

 k-point  56 :       0.1429   -0.5714   -0.1429
  band No.  band energies     occupation 
      1      -0.1791      0.00000
      2      -0.2622      0.00000
      3      -0.6343      0.00000
      4      -0.1554      0.00000
      5       0.1201      0.00000
      6       0.4222      0.00000
      7       1.4759      0.00000
      8       0.6834      0.00000
      9      -0.9874      0.00000
     10      -0.2648      0.00000
     11      -0.7817      0.00000
     12      -0.9200      0.00000
     13       0.0553      0.00000
     14       0.5254      0.00000
     15       0.6646      0.00000
     16       0.6743      0.00000

 k-point  57 :      -0.7143   -0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.1002      0.00000
      2       0.2163      0.00000
      3       0.4457      0.00000
      4      -0.3428      0.00000
      5       0.0293      0.00000
      6      -0.1615      0.00000
      7      -0.6342      0.00000
      8      -0.3051      0.00000
      9       0.2841      0.00000
     10       0.6570      0.00000
     11       0.9083      0.00000
     12      -0.6488      0.00000
     13      -0.5527      0.00000
     14       0.3204      0.00000
     15      -0.4664      0.00000
     16       0.9217      0.00000

 k-point  58 :       0.5714    0.7143    0.4286
  band No.  band energies     occupation 
      1       0.0841      0.00000
      2       0.2925      0.00000
      3      -0.0581      0.00000
      4       0.2499      0.00000
      5      -0.0276      0.00000
      6      -0.2349      0.00000
      7      -1.0507      0.00000
      8       1.3734      0.00000
      9      -0.9014      0.00000
     10       0.8903      0.00000
     11      -1.3566      0.00000
     12       0.7069      0.00000
     13       1.6521      0.00000
     14      -0.3387      0.00000
     15      -1.0873      0.00000
     16      -1.0831      0.00000

 k-point  59 :       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      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000

 k-point  60 :       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      -0.0000      0.00000
      9      -0.0000      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      -0.0001      0.00000

 k-point  61 :       0.2857   -0.5714   -0.1429
  band No.  band energies     occupation 
      1      -0.0833      0.00000
      2      -0.0884      0.00000
      3      -0.4019      0.00000
      4      -0.0889      0.00000
      5       0.0702      0.00000
      6       0.1955      0.00000
      7       1.0519      0.00000
      8       0.5240      0.00000
      9      -1.0442      0.00000
     10       0.1269      0.00000
     11      -0.0220      0.00000
     12      -1.5812      0.00000
     13       0.4995      0.00000
     14       0.1562      0.00000
     15       0.4174      0.00000
     16       1.1616      0.00000

 k-point  62 :       0.1429   -0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.1019      0.00000
      2      -0.2161      0.00000
      3      -0.6360      0.00000
      4       0.3701      0.00000
      5      -0.0072      0.00000
      6       0.0386      0.00000
      7       0.9249      0.00000
      8       0.9372      0.00000
      9      -0.9818      0.00000
     10      -1.3992      0.00000
     11       0.3817      0.00000
     12      -0.5191      0.00000
     13       1.3696      0.00000
     14      -0.2869      0.00000
     15      -0.5159      0.00000
     16       0.8824      0.00000

 k-point  63 :       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      -0.0000      0.00000
      8      -0.0000      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  64 :      -0.7143   -0.2857   -0.4286
  band No.  band energies     occupation 
      1       0.1017      0.00000
      2       0.2162      0.00000
      3       0.6362      0.00000
      4      -0.3699      0.00000
      5       0.0074      0.00000
      6      -0.0384      0.00000
      7      -0.9250      0.00000
      8      -0.9372      0.00000
      9       0.9817      0.00000
     10       1.3991      0.00000
     11      -0.3817      0.00000
     12       0.5190      0.00000
     13      -1.3697      0.00000
     14       0.2868      0.00000
     15       0.5158      0.00000
     16      -0.8825      0.00000


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


    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0321: real time      0.0321
    STRESS:  cpu time      0.4837: real time      0.4837
    FORCOR:  cpu time      0.0332: real time      0.0332
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0317: real time      0.0317
    STRESS:  cpu time      0.4826: real time      0.4826
    FORCOR:  cpu time      0.0327: real time      0.0327
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0311: real time      0.0311
    STRESS:  cpu time      0.4819: real time      0.4819
    FORCOR:  cpu time      0.0329: real time      0.0329
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0317: real time      0.0317
    STRESS:  cpu time      0.4822: real time      0.4822
    FORCOR:  cpu time      0.0330: real time      0.0330
    OFIELD:  cpu time      0.0002: real time      0.0002

 INTERNAL STRAIN TENSOR  FOR ION    2  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
    -0.00530  0.00000  0.00000
     0.00000 -0.01161  5.75772
     0.00000  5.75772 -0.01161


 POSITION                   FORCE-CONSTANT FOR ION    2 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      1.34888      1.34888      1.34888         5.989691      0.000000      0.000000
      0.00000      0.00000      0.00000        -5.989691     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


 BORN EFFECTIVE CHARGE FOR ION    2 DIRECTION 1 :   2.005   0.000   0.000
                   rigid augmentation           :  -8.038   0.000   0.000
                   ionic contribution           :  12.000   0.000   0.000
                   Berry contribution           :  -1.957  -0.000  -0.000


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


  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.3955000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.6977500000,   2.6977500000)
 A2 = (   2.6977500000,   0.0000000000,   2.6977500000)
 A3 = (   2.6977500000,   2.6977500000,   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 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .


 Subroutine INISYM returns: Found 24 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations



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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
           6.092591     0.000000    -0.000000
           0.000000     6.092591    -0.000000
          -0.000000    -0.000000     6.092591
 ------------------------------------------------------


 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (e  Angst)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00000     0.00000     0.00000     0.00000    -1.67702    -0.00000
  y     0.00000    -0.00000    -0.00000     0.00000    -0.00000    -1.67702
  z    -0.00000    -0.00000     0.00000    -1.67702    -0.00000     0.00000

 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00000     0.00000     0.00000     0.00000    -0.68425    -0.00000
  y     0.00000    -0.00000    -0.00000     0.00000    -0.00000    -0.68425
  z    -0.00000    -0.00000     0.00000    -0.68425    -0.00000     0.00000
 
 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
 ---------------------------------------------------------------------------------
 ion    1
    1    -2.02289    -0.00000     0.00000
    2    -0.00000    -2.02289     0.00000
    3    -0.00000     0.00000    -2.02289
 ion    2
    1     2.02289     0.00000    -0.00000
    2     0.00000     2.02289    -0.00000
    3     0.00000    -0.00000     2.02289

 INTERNAL STRAIN TENSOR FOR ION    1 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000     0.00000     0.00000     0.00000    -5.76585    -0.00000
  y     0.00000     0.00000    -0.00000     0.00000    -0.00000    -5.76585
  z    -0.00000    -0.00000     0.00000    -5.76585    -0.00000     0.00000

 INTERNAL STRAIN TENSOR FOR ION    2 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00000    -0.00000    -0.00000    -0.00000     5.75772     0.00000
  y    -0.00000     0.00000     0.00000    -0.00000     0.00000     5.75772
  z     0.00000     0.00000     0.00000     5.75772     0.00000    -0.00000


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


 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z          2X          2Y          2Z 
  1X    -5.945735   -0.000000    0.000000    5.945735    0.000000   -0.000000
  1Y    -0.000000   -5.945735    0.000000    0.000000    5.945735   -0.000000
  1Z     0.000000    0.000000   -5.945735    0.000000   -0.000000    5.945735
  2X     5.989691    0.000000   -0.000000   -5.989691   -0.000000    0.000000
  2Y     0.000000    5.989691   -0.000000   -0.000000   -5.989691    0.000000
  2Z     0.000000   -0.000000    5.989691    0.000000    0.000000   -5.989691
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =    8.228259 THz    51.699674 2PiTHz  274.465168 cm-1    34.029329 meV
             X         Y         Z           dx          dy          dz
      1.348875  1.348875  1.348875    -0.818132    0.000000    0.000000  
      0.000000  0.000000  0.000000     0.575030    0.000000    0.000000  
 
   2 f  =    8.228259 THz    51.699674 2PiTHz  274.465168 cm-1    34.029329 meV
             X         Y         Z           dx          dy          dz
      1.348875  1.348875  1.348875     0.000000    0.818132    0.000000  
      0.000000  0.000000  0.000000    -0.000000   -0.575030    0.000000  
 
   3 f  =    8.228259 THz    51.699674 2PiTHz  274.465168 cm-1    34.029329 meV
             X         Y         Z           dx          dy          dz
      1.348875  1.348875  1.348875    -0.000000   -0.000000    0.818132  
      0.000000  0.000000  0.000000     0.000000    0.000000   -0.575030  
 
   4 f/i=    0.014256 THz     0.089575 2PiTHz    0.475539 cm-1     0.058959 meV
             X         Y         Z           dx          dy          dz
      1.348875  1.348875  1.348875    -0.574428    0.026305    0.000000  
      0.000000  0.000000  0.000000    -0.817276    0.037426    0.000000  
 
   5 f/i=    0.014256 THz     0.089575 2PiTHz    0.475539 cm-1     0.058959 meV
             X         Y         Z           dx          dy          dz
      1.348875  1.348875  1.348875     0.000000    0.000000   -0.575030  
      0.000000  0.000000  0.000000    -0.000000    0.000000   -0.818132  
 
   6 f/i=    0.014256 THz     0.089575 2PiTHz    0.475539 cm-1     0.058959 meV
             X         Y         Z           dx          dy          dz
      1.348875  1.348875  1.348875     0.026305    0.574428    0.000000  
      0.000000  0.000000  0.000000     0.037426    0.817276    0.000000  
 


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




 MACROSCOPIC STATIC DIELECTRIC TENSOR IONIC CONTRIBUTION
 ------------------------------------------------------
           3.159831     0.000000    -0.000000
           0.000000     3.159831    -0.000000
          -0.000000    -0.000000     3.159831
 ------------------------------------------------------


 ELASTIC MODULI CONTR FROM IONIC RELAXATION (kBar)
 Direction    XX          YY          ZZ          XY          YZ          ZX
 --------------------------------------------------------------------------------
 XX          -0.0000     -0.0000      0.0000     -0.0000      0.0000      0.0000
 YY          -0.0000     -0.0000     -0.0000     -0.0000      0.0000     -0.0000
 ZZ           0.0000     -0.0000     -0.0000      0.0000      0.0000     -0.0000
 XY          -0.0000     -0.0000      0.0000   -226.9746     -0.0000      0.0000
 YZ           0.0000      0.0000      0.0000      0.0000   -226.9746     -0.0000
 ZX           0.0000     -0.0000     -0.0000      0.0000     -0.0000   -226.9746
 --------------------------------------------------------------------------------


 PIEZOELECTRIC TENSOR IONIC CONTR  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00000    -0.00000    -0.00000    -0.00000     0.79688     0.00000
  y    -0.00000     0.00000     0.00000    -0.00000     0.00000     0.79688
  z     0.00000     0.00000    -0.00000     0.79688     0.00000    -0.00000


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


     LOOP+:  cpu time    162.5104: real time    162.6185
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    44558. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       6811. kBytes
   fftplans                                :       1985. kBytes
   grid                                    :       4190. kBytes
   one-center                              :         31. kBytes
   wavefun                                 :       1541. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      163.003
                            User time (sec):      162.554
                          System time (sec):        0.449
                         Elapsed time (sec):      163.680
  
                   Maximum memory used (kb):      234632.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       109192
                          Major page faults:          154
                 Voluntary context switches:         1834
