 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 2.36   2 2.36   2 2.36   2 2.36
   2  0.000  0.000  0.000-   1 2.36   1 2.36   1 2.36   1 2.36
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 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 :      40.4697

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

  length of vectors
     3.853731957  3.853731957  3.853731957     0.317807488  0.317807488  0.317807488

  position of ions in fractional coordinates (direct lattice)
     0.250000000  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)
    -0.026212320  0.026212320  0.026212320     0.142857143  0.000000000  0.000000000
     0.026212320 -0.026212320  0.026212320     0.000000000  0.142857143 -0.000000000
     0.026212320  0.026212320 -0.026212320    -0.000000000 -0.000000000  0.142857143

  Length of vectors
     0.045401070  0.045401070  0.045401070

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     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
 -0.026212  0.026212  0.026212      8.000000
 -0.052425  0.052425  0.052425      8.000000
 -0.078637  0.078637  0.078637      8.000000
  0.000000  0.000000  0.052425      6.000000
 -0.026212  0.026212  0.078637     24.000000
 -0.052425  0.052425  0.104849     24.000000
  0.104849 -0.104849 -0.052425     24.000000
  0.078637 -0.078637 -0.026212     24.000000
  0.052425 -0.052425  0.000000     12.000000
  0.000000  0.000000  0.104849      6.000000
 -0.026212  0.026212  0.131062     24.000000
  0.131062 -0.131062 -0.026212     24.000000
  0.104849 -0.104849  0.000000     12.000000
  0.000000  0.000000  0.157274      6.000000
  0.157274 -0.157274  0.000000     12.000000
  0.000000  0.052425  0.104849     24.000000
  0.157274 -0.104849 -0.052425     48.000000
  0.183486 -0.131062 -0.026212     24.000000
  0.157274 -0.104849  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
  0.714286  0.428571  0.428571    0.00291545  13 t-inv F
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 -0.285714 -0.000000  0.285714    0.00291545  14 t-inv F
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  0.428571  0.000000  0.428571    0.00291545  15 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
  0.428571  0.000000 -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=  21216
   dimension x,y,z NGX =    30 NGY =   30 NGZ =   30
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=   60
   support grid    NGXF=    60 NGYF=   60 NGZF=   60
   ions per type =               1   1
   NGX,Y,Z   is equivalent  to a cutoff of  12.94, 12.94, 12.94 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.88, 25.88, 25.88 a.u.

 SYSTEM =  ZnS labelled qNEP teaching frame        
 POSCAR =  S  Zn                                   

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.   7.37  7.37  7.37*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  575.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

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

   POTIM  = 0.0150    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.42E+48 mass=  -0.339E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  32.07 65.39
  Ionic Valenz
   ZVAL   =   6.00 12.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      18.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

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

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

   TIME   =   0.40     timestep for ELM

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


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 Dipole corrections
   LMONO      =      F    monopole corrections only (constant potential shift)
   LDIPOL     =      F    correct potential (dipole corrections)
   IDIPOL     =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON    =  1.0000000 bulk dielectric constant
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution
   BEXX    =    1.0000 short-range exact exchange contribution

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

 Linear response parameters
   LEPSILON=     T    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 linear response using symmetry
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            7
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


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

  length of vectors
     3.853731957  3.853731957  3.853731957     0.317807488  0.317807488  0.317807488


 
 k-points in units of 2pi/SCALE and weight: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.003
  -0.02621232  0.02621232  0.02621232       0.023
  -0.05242464  0.05242464  0.05242464       0.023
  -0.07863696  0.07863696  0.07863696       0.023
   0.00000000  0.00000000  0.05242464       0.017
  -0.02621232  0.02621232  0.07863696       0.070
  -0.05242464  0.05242464  0.10484928       0.070
   0.10484928 -0.10484928 -0.05242464       0.070
   0.07863696 -0.07863696 -0.02621232       0.070
   0.05242464 -0.05242464  0.00000000       0.035
   0.00000000  0.00000000  0.10484928       0.017
  -0.02621232  0.02621232  0.13106160       0.070
   0.13106160 -0.13106160 -0.02621232       0.070
   0.10484928 -0.10484928  0.00000000       0.035
   0.00000000  0.00000000  0.15727392       0.017
   0.15727392 -0.15727392  0.00000000       0.035
   0.00000000  0.05242464  0.10484928       0.070
   0.15727392 -0.10484928 -0.05242464       0.140
   0.18348624 -0.13106160 -0.02621232       0.070
   0.15727392 -0.10484928  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):
   1.36250000  1.36250000  1.36250000
   0.00000000  0.00000000  0.00000000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1243
 k-point     2 :   0.1429 0.0000 0.0000  plane waves:    1203
 k-point     3 :   0.2857 0.0000 0.0000  plane waves:    1182
 k-point     4 :   0.4286 0.0000 0.0000  plane waves:    1182
 k-point     5 :   0.1429 0.1429 0.0000  plane waves:    1187
 k-point     6 :   0.2857 0.1429 0.0000  plane waves:    1183
 k-point     7 :   0.4286 0.1429 0.0000  plane waves:    1185
 k-point     8 :  -0.4286 0.1429 0.0000  plane waves:    1185
 k-point     9 :  -0.2857 0.1429 0.0000  plane waves:    1180
 k-point    10 :  -0.1429 0.1429 0.0000  plane waves:    1191
 k-point    11 :   0.2857 0.2857 0.0000  plane waves:    1190
 k-point    12 :   0.4286 0.2857 0.0000  plane waves:    1195
 k-point    13 :  -0.4286 0.2857 0.0000  plane waves:    1178
 k-point    14 :  -0.2857 0.2857 0.0000  plane waves:    1173
 k-point    15 :   0.4286 0.4286 0.0000  plane waves:    1190
 k-point    16 :  -0.4286 0.4286 0.0000  plane waves:    1176
 k-point    17 :   0.4286 0.2857 0.1429  plane waves:    1192
 k-point    18 :  -0.4286 0.2857 0.1429  plane waves:    1186
 k-point    19 :  -0.4286 0.4286 0.1429  plane waves:    1185
 k-point    20 :  -0.2857 0.4286 0.1429  plane waves:    1183

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

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


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


 total amount of memory used by VASP MPI-rank0    45039. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       7205. kBytes
   fftplans                                :       1985. kBytes
   grid                                    :       4190. kBytes
   one-center                              :         31. kBytes
   wavefun                                 :       1628. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 60   NGY  = 60   NGZ  = 60)
  gives a total of   3375 points

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


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


 Maximum index for augmentation-charges         5109 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0010: real time      0.0036


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




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


    POTLOK:  cpu time      0.0389: real time      0.0423
    SETDIJ:  cpu time      0.1298: real time      0.1300
     EDDAV:  cpu time      0.3814: real time      0.4179
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5505: real time      0.5905

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.9359073E+02  (-0.9423346E+03)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -696.50865240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24112852
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00054526
  eigenvalues    EBANDS =        42.53777012
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        93.59072594 eV

  energy without entropy =       93.59127120  energy(sigma->0) =       93.59099857


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




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


     EDDAV:  cpu time      0.4005: real time      0.4006
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4007: real time      0.4008

 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.9455887E+02  (-0.8843983E+02)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -696.50865240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24112852
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -52.02164649
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.96814541 eV

  energy without entropy =       -0.96814541  energy(sigma->0) =       -0.96814541


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




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


     EDDAV:  cpu time      0.4477: real time      0.4478
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.4480: real time      0.4480

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.6245688E+01  (-0.6219173E+01)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -696.50865240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24112852
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -58.26733413
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.21383305 eV

  energy without entropy =       -7.21383305  energy(sigma->0) =       -7.21383305


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




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


     EDDAV:  cpu time      0.4170: real time      0.4171
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.4172: real time      0.4173

 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.6475863E-01  (-0.6474577E-01)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -696.50865240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24112852
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -58.33209276
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.27859168 eV

  energy without entropy =       -7.27859168  energy(sigma->0) =       -7.27859168


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




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


     EDDAV:  cpu time      0.4467: real time      0.4468
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0399: real time      0.0399
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      0.4885: real time      0.4886

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.7645995E-03  (-0.7645797E-03)
 number of electron      18.0000006 magnetization 
 augmentation part        7.1324027 magnetization 

 Broyden mixing:
  rms(total) = 0.65590E+00    rms(broyden)= 0.65590E+00
  rms(prec ) = 0.12358E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -696.50865240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24112852
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -58.33285736
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.27935628 eV

  energy without entropy =       -7.27935628  energy(sigma->0) =       -7.27935628


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




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


    POTLOK:  cpu time      0.0350: real time      0.0351
    SETDIJ:  cpu time      0.1303: real time      0.1303
     EDDAV:  cpu time      0.4964: real time      0.4971
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0398: real time      0.0398
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      0.7038: real time      0.7046

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.4082546E+00  (-0.7290669E-01)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2453859 magnetization 

 Broyden mixing:
  rms(total) = 0.51583E+00    rms(broyden)= 0.51583E+00
  rms(prec ) = 0.61930E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9421
  1.9421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -690.05049263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24099515
  PAW double counting   =      1798.42549918    -1970.36767726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -66.81525334
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.87110169 eV

  energy without entropy =       -6.87110169  energy(sigma->0) =       -6.87110169


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




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


    POTLOK:  cpu time      0.0344: real time      0.0345
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.4301: real time      0.4301
       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      0.0019
    --------------------------------------------
      LOOP:  cpu time      0.6334: real time      0.6335

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.1906439E-01  (-0.2480292E-01)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2300031 magnetization 

 Broyden mixing:
  rms(total) = 0.26247E+00    rms(broyden)= 0.26247E+00
  rms(prec ) = 0.29637E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7230
  0.9365  2.5095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -691.19772721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.43177691
  PAW double counting   =      1960.72585943    -2134.78625210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.72152154
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.85203730 eV

  energy without entropy =       -6.85203730  energy(sigma->0) =       -6.85203730


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




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


    POTLOK:  cpu time      0.0321: real time      0.0322
    SETDIJ:  cpu time      0.1300: real time      0.1300
     EDDAV:  cpu time      0.4258: real time      0.4258
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0368: real time      0.0368
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      0.6267: real time      0.6269

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.6988440E-03  (-0.4895938E-03)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2304162 magnetization 

 Broyden mixing:
  rms(total) = 0.68409E-01    rms(broyden)= 0.68409E-01
  rms(prec ) = 0.83404E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5370
  2.4169  0.9653  1.2287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -690.42626640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.45031088
  PAW double counting   =      2097.98045295    -2272.68864367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.86301942
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.85133845 eV

  energy without entropy =       -6.85133845  energy(sigma->0) =       -6.85133845


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




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


    POTLOK:  cpu time      0.0319: real time      0.0319
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.4188: real time      0.4188
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0367: real time      0.0367
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      0.6195: real time      0.6196

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.2827572E-03  (-0.1145406E-03)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2300379 magnetization 

 Broyden mixing:
  rms(total) = 0.10491E-01    rms(broyden)= 0.10491E-01
  rms(prec ) = 0.14927E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9181
  2.7232  2.7232  0.9729  1.2533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -690.13346887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.45241499
  PAW double counting   =      2149.04761365    -2323.98262944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.93137874
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.85162121 eV

  energy without entropy =       -6.85162121  energy(sigma->0) =       -6.85162121


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




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


    POTLOK:  cpu time      0.0318: real time      0.0318
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.4401: real time      0.4401
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0368: real time      0.0368
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      0.6408: real time      0.6408

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.1749416E-03  (-0.2193753E-04)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2307038 magnetization 

 Broyden mixing:
  rms(total) = 0.62448E-02    rms(broyden)= 0.62448E-02
  rms(prec ) = 0.74793E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7131
  2.6851  2.6020  1.2804  0.9439  1.0539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -690.17990990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.45177253
  PAW double counting   =      2135.43936167    -2310.32108504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.93776262
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.85179615 eV

  energy without entropy =       -6.85179615  energy(sigma->0) =       -6.85179615


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




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


    POTLOK:  cpu time      0.0320: real time      0.0321
    SETDIJ:  cpu time      0.1304: real time      0.1304
     EDDAV:  cpu time      0.4176: real time      0.4176
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0394: real time      0.0394
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      0.6216: real time      0.6216

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.7101973E-05  (-0.3856256E-05)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2301465 magnetization 

 Broyden mixing:
  rms(total) = 0.57289E-03    rms(broyden)= 0.57287E-03
  rms(prec ) = 0.11611E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6447
  2.5747  2.5747  1.6982  1.2027  0.8282  0.9897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -690.20791419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.45520658
  PAW double counting   =      2140.05927706    -2314.98319401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.87099169
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.85178905 eV

  energy without entropy =       -6.85178905  energy(sigma->0) =       -6.85178905


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




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


    POTLOK:  cpu time      0.0343: real time      0.0344
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.4569: real time      0.4569
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.6222: real time      0.6222

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.8115471E-06  (-0.4356784E-06)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2301465 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -690.21472437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.45575780
  PAW double counting   =      2140.05778325    -2314.97855142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.86788233
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.85178986 eV

  energy without entropy =       -6.85178986  energy(sigma->0) =       -6.85178986


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




 average (electrostatic) potential at core
  the test charge radii are     0.9698  0.9521
  (the norm of the test charge is              1.0000)
       1 -88.7529       2 -36.4326
 
 
 
 E-fermi :   2.1243     XC(G=0):  -9.5108     alpha+bet : -7.8547

 val. band max:        1.8739072956   @ k =   0.0000   0.0000   0.0000
 cond. band min:       3.8769354156   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      2.0030281201
 Fermi energy:         2.1243298397

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0922      2.00000
      2      -4.3685      2.00000
      3      -4.3685      2.00000
      4      -4.3685      2.00000
      5      -3.9001      2.00000
      6      -3.9001      2.00000
      7       1.8739      2.00000
      8       1.8739      2.00000
      9       1.8739      2.00000
     10       3.8769      0.00000
     11       8.2857      0.00000
     12       8.2857      0.00000
     13       8.2857      0.00000
     14      13.6015      0.00000
     15      13.6059      0.00000
     16      13.6059      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9478      2.00000
      2      -4.3627      2.00000
      3      -4.3431      2.00000
      4      -4.3431      2.00000
      5      -3.9018      2.00000
      6      -3.9018      2.00000
      7       0.5388      2.00000
      8       1.6947      2.00000
      9       1.6947      2.00000
     10       4.8387      0.00000
     11       8.1881      0.00000
     12       8.5925      0.00000
     13       8.5925      0.00000
     14      12.9321      0.00000
     15      12.9321      0.00000
     16      14.4819      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5910      2.00000
      2      -4.2930      2.00000
      3      -4.2929      2.00000
      4      -4.2746      2.00000
      5      -3.8951      2.00000
      6      -3.8951      2.00000
      7      -1.3579      2.00000
      8       1.3365      2.00000
      9       1.3365      2.00000
     10       5.2830      0.00000
     11       8.9282      0.00000
     12       8.9282      0.00000
     13       9.1087      0.00000
     14      13.0102      0.00000
     15      13.0102      0.00000
     16      13.8223      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2629      2.00000
      2      -4.2629      2.00000
      3      -4.2629      2.00000
      4      -3.9200      2.00000
      5      -3.8758      2.00000
      6      -3.8758      2.00000
      7      -2.8767      2.00000
      8       1.0800      2.00000
      9       1.0800      2.00000
     10       5.1596      0.00000
     11       8.8423      0.00000
     12       8.8423      0.00000
     13      10.4477      0.00000
     14      13.7585      0.00000
     15      14.6069      0.00000
     16      14.6069      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8997      2.00000
      2      -4.3885      2.00000
      3      -4.3202      2.00000
      4      -4.3202      2.00000
      5      -3.9193      2.00000
      6      -3.8869      2.00000
      7       0.5955      2.00000
      8       1.3811      2.00000
      9       1.3811      2.00000
     10       5.2876      0.00000
     11       7.4169      0.00000
     12       9.0648      0.00000
     13       9.0648      0.00000
     14      11.6635      0.00000
     15      13.8663      0.00000
     16      15.2149      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.6121      2.00000
      2      -4.3638      2.00000
      3      -4.2646      2.00000
      4      -4.2585      2.00000
      5      -3.9229      2.00000
      6      -3.8747      2.00000
      7      -0.8196      2.00000
      8       0.9667      2.00000
      9       0.9924      2.00000
     10       6.0022      0.00000
     11       7.4070      0.00000
     12       9.3416      0.00000
     13       9.6696      0.00000
     14      11.6655      0.00000
     15      13.9970      0.00000
     16      15.5737      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2652      2.00000
      2      -4.2777      2.00000
      3      -4.2261      2.00000
      4      -4.0868      2.00000
      5      -3.8648      2.00000
      6      -3.8631      2.00000
      7      -2.3465      2.00000
      8       0.4985      2.00000
      9       0.7511      2.00000
     10       5.9809      0.00000
     11       8.1355      0.00000
     12       9.6208      0.00000
     13       9.7313      0.00000
     14      13.2330      0.00000
     15      15.1199      0.00000
     16      15.1561      0.00000

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.1471      2.00000
      2      -4.2551      2.00000
      3      -4.2246      2.00000
      4      -3.9235      2.00000
      5      -3.8797      2.00000
      6      -3.6988      2.00000
      7      -3.0184      2.00000
      8       0.1817      2.00000
      9       0.8595      2.00000
     10       5.9778      0.00000
     11       8.2425      0.00000
     12       9.3659      0.00000
     13      10.5961      0.00000
     14      14.1089      0.00000
     15      14.3014      0.00000
     16      15.4364      0.00000

 k-point     9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3750      2.00000
      2      -4.2628      2.00000
      3      -4.2571      2.00000
      4      -4.1730      2.00000
      5      -3.9108      2.00000
      6      -3.8604      2.00000
      7      -1.8758      2.00000
      8       0.2441      2.00000
      9       1.2273      2.00000
     10       6.0930      0.00000
     11       8.5683      0.00000
     12       9.2262      0.00000
     13       9.2826      0.00000
     14      12.3810      0.00000
     15      14.7438      0.00000
     16      15.3601      0.00000

 k-point    10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7312      2.00000
      2      -4.3428      2.00000
      3      -4.3118      2.00000
      4      -4.2935      2.00000
      5      -3.9169      2.00000
      6      -3.8847      2.00000
      7      -0.4141      2.00000
      8       0.8369      2.00000
      9       1.6146      2.00000
     10       5.7208      0.00000
     11       8.0110      0.00000
     12       8.8382      0.00000
     13       9.1182      0.00000
     14      11.9610      0.00000
     15      13.3780      0.00000
     16      15.7625      0.00000

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.4232      2.00000
      2      -4.4036      2.00000
      3      -4.1935      2.00000
      4      -4.1935      2.00000
      5      -3.9315      2.00000
      6      -3.8571      2.00000
      7      -1.0579      2.00000
      8       0.4683      2.00000
      9       0.4683      2.00000
     10       6.1681      0.00000
     11       6.3877      0.00000
     12      10.7686      0.00000
     13      10.8814      0.00000
     14      10.8814      0.00000
     15      14.5827      0.00000
     16      18.1115      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.1451      2.00000
      2      -4.3413      2.00000
      3      -4.1383      2.00000
      4      -4.1142      2.00000
      5      -3.8487      2.00000
      6      -3.8454      2.00000
      7      -1.9755      2.00000
      8      -0.1737      2.00000
      9       0.1976      2.00000
     10       6.0456      0.00000
     11       6.8504      0.00000
     12      10.3014      0.00000
     13      11.3306      0.00000
     14      13.0131      0.00000
     15      15.3960      0.00000
     16      17.0760      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.9948      2.00000
      2      -4.2685      2.00000
      3      -4.1360      2.00000
      4      -3.9900      2.00000
      5      -3.8700      2.00000
      6      -3.6176      2.00000
      7      -2.6766      2.00000
      8      -0.8759      2.00000
      9       0.3143      2.00000
     10       6.2004      0.00000
     11       8.0613      0.00000
     12      10.4618      0.00000
     13      10.9010      0.00000
     14      12.8648      0.00000
     15      14.4543      0.00000
     16      17.1330      0.00000

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.1058      2.00000
      2      -4.2488      2.00000
      3      -4.1858      2.00000
      4      -3.9707      2.00000
      5      -3.9040      2.00000
      6      -3.7911      2.00000
      7      -2.3337      2.00000
      8      -0.8904      2.00000
      9       0.7522      2.00000
     10       6.5932      0.00000
     11       8.4788      0.00000
     12       9.7408      0.00000
     13      10.1743      0.00000
     14      12.7324      0.00000
     15      13.6547      0.00000
     16      17.5728      0.00000

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -9.9845      2.00000
      2      -4.3785      2.00000
      3      -4.0666      2.00000
      4      -4.0666      2.00000
      5      -3.8333      2.00000
      6      -3.7751      2.00000
      7      -2.3418      2.00000
      8      -0.1658      2.00000
      9      -0.1658      2.00000
     10       5.4347      0.00000
     11       6.0326      0.00000
     12      12.2819      0.00000
     13      13.0603      0.00000
     14      13.0603      0.00000
     15      15.3995      0.00000
     16      17.0493      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -9.9162      2.00000
      2      -4.3285      2.00000
      3      -4.0652      2.00000
      4      -4.0385      2.00000
      5      -3.8442      2.00000
      6      -3.6316      2.00000
      7      -2.5932      2.00000
      8      -0.7020      2.00000
      9      -0.1177      2.00000
     10       5.6909      0.00000
     11       6.6206      0.00000
     12      11.9240      0.00000
     13      12.6529      0.00000
     14      13.2229      0.00000
     15      15.1885      0.00000
     16      16.6022      0.00000

 k-point    17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -10.3249      2.00000
      2      -4.3083      2.00000
      3      -4.2222      2.00000
      4      -4.1625      2.00000
      5      -3.9061      2.00000
      6      -3.8551      2.00000
      7      -1.5980      2.00000
      8      -0.0844      2.00000
      9       0.7722      2.00000
     10       6.7806      0.00000
     11       7.2822      0.00000
     12       8.9622      0.00000
     13      10.6764      0.00000
     14      12.0405      0.00000
     15      15.2856      0.00000
     16      16.6926      0.00000

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -10.0713      2.00000
      2      -4.2436      2.00000
      3      -4.1876      2.00000
      4      -3.9905      2.00000
      5      -3.8827      2.00000
      6      -3.7253      2.00000
      7      -2.5522      2.00000
      8      -0.5661      2.00000
      9       0.3808      2.00000
     10       6.8946      0.00000
     11       7.8219      0.00000
     12       9.2657      0.00000
     13      11.0874      0.00000
     14      12.7242      0.00000
     15      15.0353      0.00000
     16      16.5160      0.00000

 k-point    19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1      -9.9668      2.00000
      2      -4.2894      2.00000
      3      -4.1130      2.00000
      4      -4.0315      2.00000
      5      -3.8612      2.00000
      6      -3.6761      2.00000
      7      -2.4340      2.00000
      8      -0.6018      2.00000
      9      -0.2886      2.00000
     10       6.5248      0.00000
     11       6.9257      0.00000
     12      10.2358      0.00000
     13      12.1612      0.00000
     14      13.2093      0.00000
     15      15.7459      0.00000
     16      16.5561      0.00000

 k-point    20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1      -9.9344      2.00000
      2      -4.2439      2.00000
      3      -4.1207      2.00000
      4      -3.9570      2.00000
      5      -3.9107      2.00000
      6      -3.5566      2.00000
      7      -2.5986      2.00000
      8      -1.0510      2.00000
      9      -0.1944      2.00000
     10       6.9646      0.00000
     11       8.0153      0.00000
     12       9.8079      0.00000
     13      10.7945      0.00000
     14      13.2197      0.00000
     15      14.9699      0.00000
     16      17.0419      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 40.260  46.237  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 46.237  53.104  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   8.380   0.000   0.000  11.357   0.000   0.000
 -0.000  -0.000   0.000   8.380   0.000   0.000  11.357   0.000
 -0.000  -0.000   0.000   0.000   8.380   0.000   0.000  11.357
 -0.000  -0.000  11.357   0.000   0.000  15.412   0.000   0.000
 -0.000  -0.000   0.000  11.357   0.000   0.000  15.412   0.000
 -0.000  -0.000   0.000   0.000  11.357   0.000   0.000  15.412
 total augmentation occupancy for first ion, spin component:           1
 11.057  -6.777  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -6.777   4.804   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.740  -0.000   0.000  -1.073   0.000  -0.000
 -0.000   0.000  -0.000   3.740   0.000   0.000  -1.073  -0.000
 -0.000   0.000   0.000   0.000   3.740  -0.000  -0.000  -1.073
  0.000  -0.000  -1.073   0.000  -0.000   0.357  -0.000   0.000
  0.000  -0.000   0.000  -1.073  -0.000  -0.000   0.357   0.000
  0.000  -0.000  -0.000  -0.000  -1.073   0.000   0.000   0.357


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


    CHARGE:  cpu time      0.0367: real time      0.0367
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0145: real time      0.0145
    STRESS:  cpu time      0.1735: real time      0.1735
    FORCOR:  cpu time      0.0345: real time      0.0345
    FORHAR:  cpu time      0.0075: real time      0.0075
    MIXING:  cpu time      0.0019: real time      0.0019
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    69.85475    69.85475    69.85475
  Ewald    -414.27101  -414.27101  -414.27101     0.00000    -0.00000     0.00000
  Hartree   230.07336   230.07336   230.07336     0.00000     0.00000     0.00000
  E(xc)     -93.49799   -93.49799   -93.49799    -0.00000    -0.00000    -0.00000
  Local      -6.25551    -6.25551    -6.25551     0.00008     0.00008     0.00008
  n-local    40.18348    40.68935    37.87781     1.72085    -1.19813     0.72557
  augment    23.18668    23.18668    23.18668    -0.00006    -0.00006    -0.00006
  Kinetic   152.94156   152.58285   148.38473     3.88792    -2.34901     1.64270
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02312    -0.02312    -0.02312     0.00000    -0.00000    -0.00000
  in kB      -0.91533    -0.91533    -0.91533     0.00000    -0.00000    -0.00000
  external pressure =       -0.92 kB  Pullay stress =        0.00 kB


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

  length of vectors
     3.853731957  3.853731957  3.853731957     0.317807488  0.317807488  0.317807488


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.405E-06 -.405E-06 -.483E-06   -.508E-13 0.417E-13 0.504E-13   -.181E-16 0.374E-16 0.542E-17   0.742E-09 0.742E-09 0.742E-09
   0.261E-06 0.261E-06 0.251E-06   0.502E-13 -.393E-13 -.514E-13   0.999E-18 0.999E-18 -.732E-17   0.838E-08 0.838E-08 0.838E-08
 -----------------------------------------------------------------------------------------------
   -.143E-06 -.143E-06 -.231E-06   -.629E-15 0.248E-14 -.105E-14   -.171E-16 0.384E-16 -.190E-17   0.912E-08 0.912E-08 0.912E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.36250      1.36250      1.36250         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  =        -6.85178986 eV

  energy  without entropy=       -6.85178986  energy(sigma->0) =       -6.85178986
 


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


    POTLOK:  cpu time      0.1625: real time      0.1625


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


 
 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      0.0494: real time      0.0495
    LRDIAG:  cpu time      0.0129: real time      0.0129
    LRDIIS:  cpu time      0.3988: real time      0.3988
    --------------------------------------------
      LOOP:  cpu time      0.4612: real time      0.4613

  free energy    TOTEN  =       -51.47454311 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0498: real time      0.0508
    LRDIAG:  cpu time      0.0126: real time      0.0126
    LRDIIS:  cpu time      0.4059: real time      0.4059
    --------------------------------------------
      LOOP:  cpu time      0.4684: real time      0.4694

  free energy    TOTEN  =       -50.90209185 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0493: real time      0.0510
    LRDIAG:  cpu time      0.0119: real time      0.0119
    LRDIIS:  cpu time      0.4238: real time      0.4238
    --------------------------------------------
      LOOP:  cpu time      0.4850: real time      0.4867

  free energy    TOTEN  =       -51.10383746 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0152
    LRDIIS:  cpu time      0.4286: real time      0.4286
    --------------------------------------------
      LOOP:  cpu time      0.4409: real time      0.4439

  free energy    TOTEN  =       -51.10889722 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0134
    LRDIIS:  cpu time      0.4459: real time      0.4459
    --------------------------------------------
      LOOP:  cpu time      0.4582: real time      0.4593

  free energy    TOTEN  =       -51.10849211 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0160: real time      0.0168
    LRDIIS:  cpu time      0.4452: real time      0.4452
    --------------------------------------------
      LOOP:  cpu time      0.4612: real time      0.4620

  free energy    TOTEN  =       -51.10883890 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0154: real time      0.0162
    LRDIIS:  cpu time      0.4608: real time      0.4608
    --------------------------------------------
      LOOP:  cpu time      0.4762: real time      0.4770

  free energy    TOTEN  =       -51.10879844 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0131
    LRDIIS:  cpu time      0.4027: real time      0.4027
    --------------------------------------------
      LOOP:  cpu time      0.4149: real time      0.4158

  free energy    TOTEN  =       -51.10882453 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0154
    LRDIIS:  cpu time      0.3729: real time      0.3729
    --------------------------------------------
      LOOP:  cpu time      0.3852: real time      0.3883

  free energy    TOTEN  =       -51.10882427 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0131
    LRDIIS:  cpu time      0.3398: real time      0.3398
    --------------------------------------------
      LOOP:  cpu time      0.3521: real time      0.3528

  free energy    TOTEN  =       -51.10882628 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0124: real time      0.0133
    LRDIIS:  cpu time      0.3060: real time      0.3060
    --------------------------------------------
      LOOP:  cpu time      0.3184: real time      0.3193

  free energy    TOTEN  =       -51.10882512 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0160
    LRDIIS:  cpu time      0.2679: real time      0.2679
    --------------------------------------------
      LOOP:  cpu time      0.2802: real time      0.2838

  free energy    TOTEN  =       -51.10882484 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0122: real time      0.0127
    LRDIIS:  cpu time      0.2388: real time      0.2388
    --------------------------------------------
      LOOP:  cpu time      0.2510: real time      0.2514

  free energy    TOTEN  =       -51.10882651 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0122: real time      0.0125
    LRDIIS:  cpu time      0.2439: real time      0.2439
    --------------------------------------------
      LOOP:  cpu time      0.2561: real time      0.2564

  free energy    TOTEN  =       -51.10882472 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0142
    LRDIIS:  cpu time      0.2357: real time      0.2357
    --------------------------------------------
      LOOP:  cpu time      0.2481: real time      0.2499

  free energy    TOTEN  =       -51.10882457 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0122: real time      0.0125
    LRDIIS:  cpu time      0.2255: real time      0.2255
    --------------------------------------------
      LOOP:  cpu time      0.2377: real time      0.2380

  free energy    TOTEN  =       -51.10882459 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.0506: real time      0.0507
    LRDIAG:  cpu time      0.0126: real time      0.0126
    LRDIIS:  cpu time      0.3939: real time      0.3940
    --------------------------------------------
      LOOP:  cpu time      0.4572: real time      0.4574

  free energy    TOTEN  =       -52.68091137 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0494: real time      0.0524
    LRDIAG:  cpu time      0.0125: real time      0.0125
    LRDIIS:  cpu time      0.4000: real time      0.4000
    --------------------------------------------
      LOOP:  cpu time      0.4620: real time      0.4650

  free energy    TOTEN  =       -52.07447072 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0495: real time      0.0525
    LRDIAG:  cpu time      0.0120: real time      0.0120
    LRDIIS:  cpu time      0.4227: real time      0.4227
    --------------------------------------------
      LOOP:  cpu time      0.4842: real time      0.4872

  free energy    TOTEN  =       -52.20942772 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0130
    LRDIIS:  cpu time      0.4338: real time      0.4339
    --------------------------------------------
      LOOP:  cpu time      0.4461: real time      0.4469

  free energy    TOTEN  =       -52.21381139 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0124: real time      0.0153
    LRDIIS:  cpu time      0.4369: real time      0.4369
    --------------------------------------------
      LOOP:  cpu time      0.4493: real time      0.4522

  free energy    TOTEN  =       -52.21342065 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0130
    LRDIIS:  cpu time      0.4449: real time      0.4450
    --------------------------------------------
      LOOP:  cpu time      0.4572: real time      0.4579

  free energy    TOTEN  =       -52.21376549 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0176: real time      0.0184
    LRDIIS:  cpu time      0.4510: real time      0.4510
    --------------------------------------------
      LOOP:  cpu time      0.4686: real time      0.4694

  free energy    TOTEN  =       -52.21372551 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0147
    LRDIIS:  cpu time      0.4113: real time      0.4113
    --------------------------------------------
      LOOP:  cpu time      0.4236: real time      0.4261

  free energy    TOTEN  =       -52.21375100 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0128
    LRDIIS:  cpu time      0.3689: real time      0.3689
    --------------------------------------------
      LOOP:  cpu time      0.3812: real time      0.3816

  free energy    TOTEN  =       -52.21375034 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0143: real time      0.0147
    LRDIIS:  cpu time      0.3341: real time      0.3341
    --------------------------------------------
      LOOP:  cpu time      0.3484: real time      0.3487

  free energy    TOTEN  =       -52.21375285 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0124: real time      0.0143
    LRDIIS:  cpu time      0.2970: real time      0.2971
    --------------------------------------------
      LOOP:  cpu time      0.3094: real time      0.3113

  free energy    TOTEN  =       -52.21375291 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0125: real time      0.0150
    LRDIIS:  cpu time      0.2557: real time      0.2557
    --------------------------------------------
      LOOP:  cpu time      0.2681: real time      0.2707

  free energy    TOTEN  =       -52.21375340 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0121: real time      0.0150
    LRDIIS:  cpu time      0.2415: real time      0.2415
    --------------------------------------------
      LOOP:  cpu time      0.2536: real time      0.2565

  free energy    TOTEN  =       -52.21375291 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0127
    LRDIIS:  cpu time      0.2278: real time      0.2278
    --------------------------------------------
      LOOP:  cpu time      0.2401: real time      0.2405

  free energy    TOTEN  =       -52.21375331 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0124: real time      0.0153
    LRDIIS:  cpu time      0.2277: real time      0.2277
    --------------------------------------------
      LOOP:  cpu time      0.2401: real time      0.2430

  free energy    TOTEN  =       -52.21375291 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.0505: real time      0.0506
    LRDIAG:  cpu time      0.0126: real time      0.0126
    LRDIIS:  cpu time      0.3749: real time      0.3749
    --------------------------------------------
      LOOP:  cpu time      0.4380: real time      0.4382

  free energy    TOTEN  =       -38.94662077 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0496: real time      0.0511
    LRDIAG:  cpu time      0.0126: real time      0.0126
    LRDIIS:  cpu time      0.4273: real time      0.4273
    --------------------------------------------
      LOOP:  cpu time      0.4895: real time      0.4910

  free energy    TOTEN  =       -41.77689259 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0494: real time      0.0529
    LRDIAG:  cpu time      0.0119: real time      0.0119
    LRDIIS:  cpu time      0.4176: real time      0.4176
    --------------------------------------------
      LOOP:  cpu time      0.4789: real time      0.4824

  free energy    TOTEN  =       -41.99820279 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0134
    LRDIIS:  cpu time      0.4185: real time      0.4185
    --------------------------------------------
      LOOP:  cpu time      0.4307: real time      0.4318

  free energy    TOTEN  =       -42.00155603 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0155
    LRDIIS:  cpu time      0.4380: real time      0.4380
    --------------------------------------------
      LOOP:  cpu time      0.4502: real time      0.4535

  free energy    TOTEN  =       -42.00378445 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0122: real time      0.0127
    LRDIIS:  cpu time      0.4272: real time      0.4272
    --------------------------------------------
      LOOP:  cpu time      0.4394: real time      0.4399

  free energy    TOTEN  =       -42.00379018 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0122: real time      0.0131
    LRDIIS:  cpu time      0.4321: real time      0.4321
    --------------------------------------------
      LOOP:  cpu time      0.4443: real time      0.4452

  free energy    TOTEN  =       -42.00381691 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0122: real time      0.0127
    LRDIIS:  cpu time      0.3833: real time      0.3833
    --------------------------------------------
      LOOP:  cpu time      0.3955: real time      0.3961

  free energy    TOTEN  =       -42.00381720 eV
  ---------------------------------------------------


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




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


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


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 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      0.3363: real time      0.3363
    HAMIL1:  cpu time      0.1002: real time      0.1002
    LRDIAG:  cpu time      0.0162: real time      0.0162
    LRDIIS:  cpu time      0.3301: real time      0.3301
    LRDIAG:  cpu time      0.0127: real time      0.0127
    --------------------------------------------
      LOOP:  cpu time      0.7957: real time      0.7959

 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 =        -0.67557001
  ---------------------------------------------------
  free energy    TOTEN  =        -0.67557001 eV

  energy without entropy =       -0.67557001


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


   POT+DIJ:  cpu time      0.3270: real time      0.3270
    HAMIL1:  cpu time      0.0993: real time      0.0993
    LRDIAG:  cpu time      0.0162: real time      0.0162
    LRDIIS:  cpu time      0.4145: real time      0.4145
    LRDIAG:  cpu time      0.0128: real time      0.0127
    --------------------------------------------
      LOOP:  cpu time      0.8700: real time      0.8701

 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 =        -0.71394153
  ---------------------------------------------------
  free energy    TOTEN  =        -0.71394153 eV

  energy without entropy =       -0.71394153


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


   POT+DIJ:  cpu time      0.3281: real time      0.3281
    HAMIL1:  cpu time      0.1018: real time      0.1018
    LRDIAG:  cpu time      0.0162: real time      0.0162
    LRDIIS:  cpu time      0.4120: real time      0.4120
    LRDIAG:  cpu time      0.0120: real time      0.0120
    --------------------------------------------
      LOOP:  cpu time      0.8703: real time      0.8704

 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 =        -0.71427954
  ---------------------------------------------------
  free energy    TOTEN  =        -0.71427954 eV

  energy without entropy =       -0.71427954


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


   POT+DIJ:  cpu time      0.3257: real time      0.3257
    HAMIL1:  cpu time      0.1004: real time      0.1004
    LRDIAG:  cpu time      0.0162: real time      0.0162
    LRDIIS:  cpu time      0.4181: real time      0.4182
    LRDIAG:  cpu time      0.0123: real time      0.0123
    --------------------------------------------
      LOOP:  cpu time      0.8729: real time      0.8731

 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 =        -0.71428697
  ---------------------------------------------------
  free energy    TOTEN  =        -0.71428697 eV

  energy without entropy =       -0.71428697


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


   POT+DIJ:  cpu time      0.3271: real time      0.3271
    HAMIL1:  cpu time      0.0994: real time      0.0994
    LRDIAG:  cpu time      0.0162: real time      0.0162
    LRDIIS:  cpu time      0.4226: real time      0.4226
    LRDIAG:  cpu time      0.0122: real time      0.0122
    --------------------------------------------
      LOOP:  cpu time      0.8777: real time      0.8778

 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 =        -0.71428694
  ---------------------------------------------------
  free energy    TOTEN  =        -0.71428694 eV

  energy without entropy =       -0.71428694


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


 change of polarisation eV/A/(eV/A) component  1 :     1.429     0.617     0.168
 dielectric tensor                  component  1 :     7.388     2.760     0.750


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


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


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 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      0.3259: real time      0.3259
    HAMIL1:  cpu time      0.0997: real time      0.0997
    LRDIAG:  cpu time      0.0161: real time      0.0161
    LRDIIS:  cpu time      0.3407: real time      0.3408
    LRDIAG:  cpu time      0.0127: real time      0.0127
    --------------------------------------------
      LOOP:  cpu time      0.7952: real time      0.7955

 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 =        -0.69712056
  ---------------------------------------------------
  free energy    TOTEN  =        -0.69712056 eV

  energy without entropy =       -0.69712056


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


   POT+DIJ:  cpu time      0.3281: real time      0.3282
    HAMIL1:  cpu time      0.0986: real time      0.0986
    LRDIAG:  cpu time      0.0161: real time      0.0161
    LRDIIS:  cpu time      0.4125: real time      0.4125
    LRDIAG:  cpu time      0.0127: real time      0.0127
    --------------------------------------------
      LOOP:  cpu time      0.8682: 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 =        -0.73727024
  ---------------------------------------------------
  free energy    TOTEN  =        -0.73727024 eV

  energy without entropy =       -0.73727024


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


   POT+DIJ:  cpu time      0.3280: real time      0.3282
    HAMIL1:  cpu time      0.0995: real time      0.0995
    LRDIAG:  cpu time      0.0163: real time      0.0163
    LRDIIS:  cpu time      0.4170: real time      0.4170
    LRDIAG:  cpu time      0.0121: real time      0.0121
    --------------------------------------------
      LOOP:  cpu time      0.8732: real time      0.8735

 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 =        -0.73758231
  ---------------------------------------------------
  free energy    TOTEN  =        -0.73758231 eV

  energy without entropy =       -0.73758231


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


   POT+DIJ:  cpu time      0.3259: real time      0.3259
    HAMIL1:  cpu time      0.0988: real time      0.0988
    LRDIAG:  cpu time      0.0164: real time      0.0164
    LRDIIS:  cpu time      0.4175: real time      0.4175
    LRDIAG:  cpu time      0.0120: real time      0.0120
    --------------------------------------------
      LOOP:  cpu time      0.8708: real time      0.8710

 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 =        -0.73758934
  ---------------------------------------------------
  free energy    TOTEN  =        -0.73758934 eV

  energy without entropy =       -0.73758934


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


   POT+DIJ:  cpu time      0.3273: real time      0.3273
    HAMIL1:  cpu time      0.0996: real time      0.0997
    LRDIAG:  cpu time      0.0161: real time      0.0161
    LRDIIS:  cpu time      0.4293: real time      0.4293
    LRDIAG:  cpu time      0.0121: real time      0.0121
    --------------------------------------------
      LOOP:  cpu time      0.8847: real time      0.8849

 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 =        -0.73758932
  ---------------------------------------------------
  free energy    TOTEN  =        -0.73758932 eV

  energy without entropy =       -0.73758932


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


 change of polarisation eV/A/(eV/A) component  2 :     0.617     1.475    -0.213
 dielectric tensor                  component  2 :     2.760     7.596    -0.954


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


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


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 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      0.3256: real time      0.3257
    HAMIL1:  cpu time      0.0988: real time      0.0988
    LRDIAG:  cpu time      0.0161: real time      0.0161
    LRDIIS:  cpu time      0.3313: real time      0.3313
    LRDIAG:  cpu time      0.0127: real time      0.0127
    --------------------------------------------
      LOOP:  cpu time      0.7846: real time      0.7849

 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 =        -0.36569256
  ---------------------------------------------------
  free energy    TOTEN  =        -0.36569256 eV

  energy without entropy =       -0.36569256


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


   POT+DIJ:  cpu time      0.3285: real time      0.3285
    HAMIL1:  cpu time      0.0983: real time      0.0983
    LRDIAG:  cpu time      0.0161: real time      0.0161
    LRDIIS:  cpu time      0.4171: real time      0.4173
    LRDIAG:  cpu time      0.0127: real time      0.0127
    --------------------------------------------
      LOOP:  cpu time      0.8729: real time      0.8732

 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 =        -0.39616134
  ---------------------------------------------------
  free energy    TOTEN  =        -0.39616134 eV

  energy without entropy =       -0.39616134


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


   POT+DIJ:  cpu time      0.3283: real time      0.3284
    HAMIL1:  cpu time      0.0992: real time      0.0992
    LRDIAG:  cpu time      0.0162: real time      0.0162
    LRDIIS:  cpu time      0.4119: real time      0.4119
    LRDIAG:  cpu time      0.0120: real time      0.0120
    --------------------------------------------
      LOOP:  cpu time      0.8679: real time      0.8680

 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 =        -0.39642332
  ---------------------------------------------------
  free energy    TOTEN  =        -0.39642332 eV

  energy without entropy =       -0.39642332


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


   POT+DIJ:  cpu time      0.3250: real time      0.3250
    HAMIL1:  cpu time      0.0976: real time      0.0976
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      0.4137: real time      0.4137
    LRDIAG:  cpu time      0.0121: real time      0.0121
    --------------------------------------------
      LOOP:  cpu time      0.8644: real time      0.8645

 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 =        -0.39643044
  ---------------------------------------------------
  free energy    TOTEN  =        -0.39643044 eV

  energy without entropy =       -0.39643044


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


   POT+DIJ:  cpu time      0.3274: real time      0.3275
    HAMIL1:  cpu time      0.0999: real time      0.0999
    LRDIAG:  cpu time      0.0162: real time      0.0162
    LRDIIS:  cpu time      0.4316: real time      0.4316
    LRDIAG:  cpu time      0.0120: real time      0.0120
    --------------------------------------------
      LOOP:  cpu time      0.8874: real time      0.8876

 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 =        -0.39643043
  ---------------------------------------------------
  free energy    TOTEN  =        -0.39643043 eV

  energy without entropy =       -0.39643043


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


 change of polarisation eV/A/(eV/A) component  3 :     0.167    -0.213     0.793
 dielectric tensor                  component  3 :     0.748    -0.953     4.545


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


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


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 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)
 ------------------------------------------------------
           6.509586     0.000000    -0.000000
           0.000000     6.509586    -0.000000
           0.000000    -0.000000     6.509586
 ------------------------------------------------------



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


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


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 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      0.3331: real time      0.3331
    HAMIL1:  cpu time      0.3118: real time      0.3118
    LRDIAG:  cpu time      0.0428: real time      0.0428
    LRDIIS:  cpu time      1.0482: real time      1.0482
    LRDIAG:  cpu time      0.0390: real time      0.0390
    --------------------------------------------
      LOOP:  cpu time      1.7750: real time      1.7754

 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 =        -0.57875046
  ---------------------------------------------------
  free energy    TOTEN  =        -0.57875046 eV

  energy without entropy =       -0.57875046


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


   POT+DIJ:  cpu time      0.3268: real time      0.3269
    HAMIL1:  cpu time      0.3118: real time      0.3118
    LRDIAG:  cpu time      0.0416: real time      0.0416
    LRDIIS:  cpu time      1.3349: real time      1.3350
    LRDIAG:  cpu time      0.0388: real time      0.0388
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2570: real time      2.2573

 Broyden mixing:
  rms(total) = 0.14910E+00    rms(broyden)= 0.14910E+00
  rms(prec ) = 0.37924E+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 =        -0.61581385
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61581385 eV

  energy without entropy =       -0.61581385


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


   POT+DIJ:  cpu time      0.3258: real time      0.3258
    HAMIL1:  cpu time      0.3099: real time      0.3099
    LRDIAG:  cpu time      0.0420: real time      0.0420
    LRDIIS:  cpu time      1.3254: real time      1.3254
    LRDIAG:  cpu time      0.0389: real time      0.0389
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2454: real time      2.2456

 Broyden mixing:
  rms(total) = 0.81204E-01    rms(broyden)= 0.81204E-01
  rms(prec ) = 0.18664E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0146
  2.0146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01551337
  -V(xc)+E(xc)   XCENC  =         0.00008749
  PAW double counting   =         0.10808389       -0.10839526
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57079008
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58652733 eV

  energy without entropy =       -0.58652733


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


   POT+DIJ:  cpu time      0.3257: real time      0.3258
    HAMIL1:  cpu time      0.3170: real time      0.3170
    LRDIAG:  cpu time      0.0423: real time      0.0423
    LRDIIS:  cpu time      1.3216: real time      1.3219
    LRDIAG:  cpu time      0.0388: real time      0.0388
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2491: real time      2.2496

 Broyden mixing:
  rms(total) = 0.22476E-01    rms(broyden)= 0.22476E-01
  rms(prec ) = 0.52077E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9975
  1.9975  1.9975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05406703
  -V(xc)+E(xc)   XCENC  =         0.00035567
  PAW double counting   =         0.42335618       -0.42431881
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.54865559
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60332958 eV

  energy without entropy =       -0.60332958


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


   POT+DIJ:  cpu time      0.3263: real time      0.3263
    HAMIL1:  cpu time      0.3094: real time      0.3094
    LRDIAG:  cpu time      0.0420: real time      0.0420
    LRDIIS:  cpu time      1.2907: real time      1.2907
    LRDIAG:  cpu time      0.0389: real time      0.0389
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2111: real time      2.2112

 Broyden mixing:
  rms(total) = 0.56253E-02    rms(broyden)= 0.56253E-02
  rms(prec ) = 0.92537E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9876
  2.3812  1.7908  1.7908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06684956
  -V(xc)+E(xc)   XCENC  =         0.00052358
  PAW double counting   =         0.51834355       -0.51955757
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55189451
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61943451 eV

  energy without entropy =       -0.61943451


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


   POT+DIJ:  cpu time      0.3252: real time      0.3252
    HAMIL1:  cpu time      0.3108: real time      0.3108
    LRDIAG:  cpu time      0.0421: real time      0.0421
    LRDIIS:  cpu time      1.3439: real time      1.3442
    LRDIAG:  cpu time      0.0390: real time      0.0390
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2642: real time      2.2647

 Broyden mixing:
  rms(total) = 0.23307E-02    rms(broyden)= 0.23307E-02
  rms(prec ) = 0.54540E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9503
  2.9433  1.1364  1.4403  2.2811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06850903
  -V(xc)+E(xc)   XCENC  =         0.00053191
  PAW double counting   =         0.48407964       -0.48527413
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55103099
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62020261 eV

  energy without entropy =       -0.62020261


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


   POT+DIJ:  cpu time      0.3265: real time      0.3265
    HAMIL1:  cpu time      0.3133: real time      0.3133
    LRDIAG:  cpu time      0.0531: real time      0.0531
    LRDIIS:  cpu time      1.3137: real time      1.3137
    LRDIAG:  cpu time      0.0385: real time      0.0385
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2494: real time      2.2496

 Broyden mixing:
  rms(total) = 0.27937E-03    rms(broyden)= 0.27937E-03
  rms(prec ) = 0.56661E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8309
  3.0336  2.4355  1.4028  1.4028  0.8797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06878108
  -V(xc)+E(xc)   XCENC  =         0.00054400
  PAW double counting   =         0.46704701       -0.46823024
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55205283
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62147313 eV

  energy without entropy =       -0.62147313


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


   POT+DIJ:  cpu time      0.3266: real time      0.3266
    HAMIL1:  cpu time      0.3104: real time      0.3105
    LRDIAG:  cpu time      0.0424: real time      0.0424
    LRDIIS:  cpu time      1.3500: real time      1.3501
    LRDIAG:  cpu time      0.0389: real time      0.0389
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2715: real time      2.2717

 Broyden mixing:
  rms(total) = 0.16500E-03    rms(broyden)= 0.16500E-03
  rms(prec ) = 0.34990E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8678
  3.1137  2.5124  2.0920  1.5524  0.9681  0.9681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06875442
  -V(xc)+E(xc)   XCENC  =         0.00054418
  PAW double counting   =         0.46439916       -0.46558184
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55211500
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62150792 eV

  energy without entropy =       -0.62150792


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


   POT+DIJ:  cpu time      0.3261: real time      0.3261
    HAMIL1:  cpu time      0.3047: real time      0.3047
    LRDIAG:  cpu time      0.0420: real time      0.0420
    LRDIIS:  cpu time      1.3283: real time      1.3284
    LRDIAG:  cpu time      0.0386: real time      0.0386
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2434: real time      2.2436

 Broyden mixing:
  rms(total) = 0.54085E-04    rms(broyden)= 0.54085E-04
  rms(prec ) = 0.67150E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7660
  3.0838  2.4607  2.1903  1.5714  0.9331  1.0614  1.0614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876350
  -V(xc)+E(xc)   XCENC  =         0.00054406
  PAW double counting   =         0.46512962       -0.46631442
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55209535
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62149959 eV

  energy without entropy =       -0.62149959


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


   POT+DIJ:  cpu time      0.3247: real time      0.3247
    HAMIL1:  cpu time      0.3042: real time      0.3042
    LRDIAG:  cpu time      0.0417: real time      0.0417
    LRDIIS:  cpu time      1.0750: real time      1.0750
    LRDIAG:  cpu time      0.0387: real time      0.0387
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9875: real time      1.9876

 Broyden mixing:
  rms(total) = 0.15983E-04    rms(broyden)= 0.15983E-04
  rms(prec ) = 0.36383E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8661
  3.1042  2.7598  2.4801  2.0821  1.5206  1.0138  1.0138  0.9544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876936
  -V(xc)+E(xc)   XCENC  =         0.00054412
  PAW double counting   =         0.46556801       -0.46675286
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55209415
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62150424 eV

  energy without entropy =       -0.62150424


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


   POT+DIJ:  cpu time      0.3247: real time      0.3248
    HAMIL1:  cpu time      0.3062: real time      0.3062
    LRDIAG:  cpu time      0.0416: real time      0.0416
    LRDIIS:  cpu time      0.9972: real time      0.9973
    LRDIAG:  cpu time      0.0475: real time      0.0475
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9225: real time      1.9227

 Broyden mixing:
  rms(total) = 0.22412E-05    rms(broyden)= 0.22412E-05
  rms(prec ) = 0.30952E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7490
  3.1104  2.7651  2.4711  2.0791  1.5254  1.0085  1.0085  0.8863  0.8863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876735
  -V(xc)+E(xc)   XCENC  =         0.00054407
  PAW double counting   =         0.46568379       -0.46686853
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55209241
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62150043 eV

  energy without entropy =       -0.62150043


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


   POT+DIJ:  cpu time      0.3262: real time      0.3263
    HAMIL1:  cpu time      0.3144: real time      0.3144
    LRDIAG:  cpu time      0.0425: real time      0.0425
    LRDIIS:  cpu time      0.7141: real time      0.7142
    LRDIAG:  cpu time      0.0382: real time      0.0383
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6392: real time      1.6394

 Broyden mixing:
  rms(total) = 0.78033E-06    rms(broyden)= 0.78032E-06
  rms(prec ) = 0.18482E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8711
  3.1505  2.8883  2.5871  2.4370  2.1137  1.5191  1.0105  1.0105  0.9972  0.9972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876740
  -V(xc)+E(xc)   XCENC  =         0.00054407
  PAW double counting   =         0.46566700       -0.46685174
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55209225
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62150032 eV

  energy without entropy =       -0.62150032


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


 change of polarisation eV/A/(eV/A) component  1 :     1.148     0.291     0.137
 dielectric tensor                  component  1 :     6.133     1.300     0.613


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


    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0326: real time      0.0326
    STRESS:  cpu time      0.4981: real time      0.4981
    FORCOR:  cpu time      0.0336: real time      0.0336
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0327: real time      0.0327
    STRESS:  cpu time      0.5022: real time      0.5022
    FORCOR:  cpu time      0.0339: real time      0.0339
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORNLD:  cpu time      0.3548: real time      0.3548

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (e Angst)
 -----------------------------------------------------------------------------
     0.00004  0.00000  0.00000           ( -0.00000  0.00000  0.00000)
     0.00000 -0.00048 -1.76428           (  0.00000 -0.00000 -0.00371)
     0.00000 -1.76428 -0.00048           (  0.00000 -0.00371 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (C/m^2)
 -----------------------------------------------------------------------------
     0.00002  0.00000  0.00000
     0.00000 -0.00019 -0.69847
     0.00000 -0.69847 -0.00019


      POSITION         DIRECTION 1           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.36250      1.36250      1.36250    -2.08123  0.00000 -0.00000 (  0.81531  6.00000)
      0.00000      0.00000      0.00000     2.04437  0.00000 -0.00000 ( -8.04553 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.03686  0.00000 -0.00000




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


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


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 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      0.3312: real time      0.3312
    HAMIL1:  cpu time      0.3077: real time      0.3077
    LRDIAG:  cpu time      0.0437: real time      0.0437
    LRDIIS:  cpu time      1.0452: real time      1.0452
    LRDIAG:  cpu time      0.0389: real time      0.0389
    --------------------------------------------
      LOOP:  cpu time      1.7669: real time      1.7671

 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 =        -0.58085586
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58085586 eV

  energy without entropy =       -0.58085586


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


   POT+DIJ:  cpu time      0.3274: real time      0.3274
    HAMIL1:  cpu time      0.3059: real time      0.3059
    LRDIAG:  cpu time      0.0421: real time      0.0421
    LRDIIS:  cpu time      1.3369: real time      1.3369
    LRDIAG:  cpu time      0.0389: real time      0.0389
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2546: real time      2.2548

 Broyden mixing:
  rms(total) = 0.14908E+00    rms(broyden)= 0.14908E+00
  rms(prec ) = 0.37924E+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 =        -0.61580526
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61580526 eV

  energy without entropy =       -0.61580526


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


   POT+DIJ:  cpu time      0.3263: real time      0.3263
    HAMIL1:  cpu time      0.3107: real time      0.3108
    LRDIAG:  cpu time      0.0419: real time      0.0419
    LRDIIS:  cpu time      1.3269: real time      1.3270
    LRDIAG:  cpu time      0.0386: real time      0.0386
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2474: real time      2.2478

 Broyden mixing:
  rms(total) = 0.81201E-01    rms(broyden)= 0.81201E-01
  rms(prec ) = 0.18663E+00
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01551357
  -V(xc)+E(xc)   XCENC  =         0.00008749
  PAW double counting   =         0.10805631       -0.10836773
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57079024
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58652773 eV

  energy without entropy =       -0.58652773


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


   POT+DIJ:  cpu time      0.3254: real time      0.3254
    HAMIL1:  cpu time      0.3051: real time      0.3051
    LRDIAG:  cpu time      0.0415: real time      0.0415
    LRDIIS:  cpu time      1.3205: 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      2.2337: real time      2.2338

 Broyden mixing:
  rms(total) = 0.22483E-01    rms(broyden)= 0.22483E-01
  rms(prec ) = 0.52083E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9970
  1.9970  1.9970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05405801
  -V(xc)+E(xc)   XCENC  =         0.00035562
  PAW double counting   =         0.42335313       -0.42431584
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.54866075
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60332585 eV

  energy without entropy =       -0.60332585


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


   POT+DIJ:  cpu time      0.3258: real time      0.3258
    HAMIL1:  cpu time      0.3094: real time      0.3094
    LRDIAG:  cpu time      0.0420: real time      0.0420
    LRDIIS:  cpu time      1.2853: real time      1.2856
    LRDIAG:  cpu time      0.0385: real time      0.0385
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2044: real time      2.2048

 Broyden mixing:
  rms(total) = 0.56299E-02    rms(broyden)= 0.56299E-02
  rms(prec ) = 0.92349E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9871
  2.3790  1.7911  1.7911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06685885
  -V(xc)+E(xc)   XCENC  =         0.00052363
  PAW double counting   =         0.51860604       -0.51982032
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55189181
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61944131 eV

  energy without entropy =       -0.61944131


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


   POT+DIJ:  cpu time      0.3262: real time      0.3262
    HAMIL1:  cpu time      0.3096: real time      0.3096
    LRDIAG:  cpu time      0.0423: real time      0.0423
    LRDIIS:  cpu time      1.3404: real time      1.3404
    LRDIAG:  cpu time      0.0386: real time      0.0386
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2609: real time      2.2611

 Broyden mixing:
  rms(total) = 0.23236E-02    rms(broyden)= 0.23236E-02
  rms(prec ) = 0.54376E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9495
  2.9406  1.1317  1.4445  2.2813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06850444
  -V(xc)+E(xc)   XCENC  =         0.00053189
  PAW double counting   =         0.48416743       -0.48536187
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55103550
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62020250 eV

  energy without entropy =       -0.62020250


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


   POT+DIJ:  cpu time      0.3271: real time      0.3271
    HAMIL1:  cpu time      0.3092: real time      0.3092
    LRDIAG:  cpu time      0.0421: real time      0.0421
    LRDIIS:  cpu time      1.2906: real time      1.2906
    LRDIAG:  cpu time      0.0498: real time      0.0498
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.2245: real time      2.2247

 Broyden mixing:
  rms(total) = 0.27849E-03    rms(broyden)= 0.27849E-03
  rms(prec ) = 0.56369E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8313
  3.0301  2.4370  1.4027  1.4027  0.8841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06878181
  -V(xc)+E(xc)   XCENC  =         0.00054400
  PAW double counting   =         0.46719179       -0.46837502
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55205274
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62147378 eV

  energy without entropy =       -0.62147378


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


   POT+DIJ:  cpu time      0.3309: real time      0.3309
    HAMIL1:  cpu time      0.3236: real time      0.3236
    LRDIAG:  cpu time      0.0429: real time      0.0429
    LRDIIS:  cpu time      1.3419: real time      1.3419
    LRDIAG:  cpu time      0.0389: real time      0.0389
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2824: real time      2.2826

 Broyden mixing:
  rms(total) = 0.16358E-03    rms(broyden)= 0.16358E-03
  rms(prec ) = 0.34405E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8690
  3.1134  2.5131  2.0995  1.5508  0.9685  0.9685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06875461
  -V(xc)+E(xc)   XCENC  =         0.00054417
  PAW double counting   =         0.46453880       -0.46572148
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55211488
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62150800 eV

  energy without entropy =       -0.62150800


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


   POT+DIJ:  cpu time      0.3272: real time      0.3272
    HAMIL1:  cpu time      0.3089: real time      0.3089
    LRDIAG:  cpu time      0.0419: real time      0.0419
    LRDIIS:  cpu time      1.3136: real time      1.3137
    LRDIAG:  cpu time      0.0389: real time      0.0389
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2345: real time      2.2347

 Broyden mixing:
  rms(total) = 0.53973E-04    rms(broyden)= 0.53973E-04
  rms(prec ) = 0.67466E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7698
  3.0834  2.4580  2.1962  1.5726  0.9359  1.0714  1.0714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876379
  -V(xc)+E(xc)   XCENC  =         0.00054407
  PAW double counting   =         0.46527150       -0.46645631
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55209604
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62150057 eV

  energy without entropy =       -0.62150057


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


   POT+DIJ:  cpu time      0.3248: real time      0.3248
    HAMIL1:  cpu time      0.3047: real time      0.3048
    LRDIAG:  cpu time      0.0415: real time      0.0415
    LRDIIS:  cpu time      1.0684: real time      1.0684
    LRDIAG:  cpu time      0.0389: real time      0.0389
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9820: real time      1.9821

 Broyden mixing:
  rms(total) = 0.15638E-04    rms(broyden)= 0.15638E-04
  rms(prec ) = 0.35984E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8663
  3.1044  2.7584  2.4795  2.0838  1.5206  1.0139  1.0139  0.9559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876961
  -V(xc)+E(xc)   XCENC  =         0.00054412
  PAW double counting   =         0.46571368       -0.46689852
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55209477
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62150511 eV

  energy without entropy =       -0.62150511


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


   POT+DIJ:  cpu time      0.3245: real time      0.3246
    HAMIL1:  cpu time      0.3056: real time      0.3056
    LRDIAG:  cpu time      0.0415: real time      0.0415
    LRDIIS:  cpu time      0.9984: real time      0.9985
    LRDIAG:  cpu time      0.0384: real time      0.0384
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9116: real time      1.9118

 Broyden mixing:
  rms(total) = 0.21946E-05    rms(broyden)= 0.21946E-05
  rms(prec ) = 0.30528E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7429
  3.1105  2.7600  2.4721  2.0824  1.5242  1.0102  1.0102  0.8585  0.8585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876756
  -V(xc)+E(xc)   XCENC  =         0.00054407
  PAW double counting   =         0.46582418       -0.46700892
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55209301
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62150124 eV

  energy without entropy =       -0.62150124


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


   POT+DIJ:  cpu time      0.3246: real time      0.3246
    HAMIL1:  cpu time      0.3032: real time      0.3032
    LRDIAG:  cpu time      0.0419: real time      0.0419
    LRDIIS:  cpu time      0.7122: real time      0.7122
    LRDIAG:  cpu time      0.0382: real time      0.0382
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6236: real time      1.6238

 Broyden mixing:
  rms(total) = 0.75496E-06    rms(broyden)= 0.75496E-06
  rms(prec ) = 0.18095E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8713
  3.1577  2.8865  2.5722  2.4604  2.1182  1.5187  0.9955  0.9955  1.0041  1.0041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876760
  -V(xc)+E(xc)   XCENC  =         0.00054407
  PAW double counting   =         0.46580769       -0.46699242
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55209289
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62150115 eV

  energy without entropy =       -0.62150115


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


 change of polarisation eV/A/(eV/A) component  2 :     0.289     1.148     0.099
 dielectric tensor                  component  2 :     1.292     6.133     0.441


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


    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0325: real time      0.0325
    STRESS:  cpu time      0.4993: real time      0.4993
    FORCOR:  cpu time      0.0334: real time      0.0334
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0324: real time      0.0324
    STRESS:  cpu time      0.5004: real time      0.5004
    FORCOR:  cpu time      0.0333: real time      0.0333
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.3553: real time      0.3553

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (e Angst)
 -----------------------------------------------------------------------------
    -0.00098  0.00000 -1.76970           (  0.00000  0.00000 -0.00916)
     0.00000  0.00038  0.00000           (  0.00000 -0.00000  0.00000)
    -1.76970  0.00000 -0.00098           ( -0.00916  0.00000  0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00039  0.00000 -0.70062
     0.00000  0.00015  0.00000
    -0.70062  0.00000 -0.00039


      POSITION         DIRECTION 2           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.36250      1.36250      1.36250    -0.00000 -2.08117 -0.00000 (  0.81531  6.00000)
      0.00000      0.00000      0.00000     0.00000  2.04432  0.00000 ( -8.04553 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.00000 -0.03685 -0.00000




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


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


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 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      0.3297: real time      0.3297
    HAMIL1:  cpu time      0.3075: real time      0.3075
    LRDIAG:  cpu time      0.0425: real time      0.0425
    LRDIIS:  cpu time      1.0378: real time      1.0380
    LRDIAG:  cpu time      0.0389: real time      0.0389
    --------------------------------------------
      LOOP:  cpu time      1.7566: real time      1.7570

 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 =        -0.57915478
  ---------------------------------------------------
  free energy    TOTEN  =        -0.57915478 eV

  energy without entropy =       -0.57915478


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


   POT+DIJ:  cpu time      0.3271: real time      0.3272
    HAMIL1:  cpu time      0.3112: real time      0.3112
    LRDIAG:  cpu time      0.0420: real time      0.0420
    LRDIIS:  cpu time      1.3245: real time      1.3246
    LRDIAG:  cpu time      0.0390: real time      0.0390
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2471: real time      2.2473

 Broyden mixing:
  rms(total) = 0.14908E+00    rms(broyden)= 0.14908E+00
  rms(prec ) = 0.37923E+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 =        -0.61577165
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61577165 eV

  energy without entropy =       -0.61577165


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


   POT+DIJ:  cpu time      0.3270: real time      0.3270
    HAMIL1:  cpu time      0.3103: real time      0.3103
    LRDIAG:  cpu time      0.0419: real time      0.0419
    LRDIIS:  cpu time      1.3164: real time      1.3165
    LRDIAG:  cpu time      0.0388: real time      0.0388
    MIXING:  cpu time      0.0023: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.2419: real time      2.2421

 Broyden mixing:
  rms(total) = 0.81205E-01    rms(broyden)= 0.81205E-01
  rms(prec ) = 0.18664E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0147
  2.0147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01551294
  -V(xc)+E(xc)   XCENC  =         0.00008749
  PAW double counting   =         0.10807541       -0.10838683
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57079296
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58652982 eV

  energy without entropy =       -0.58652982


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


   POT+DIJ:  cpu time      0.3296: real time      0.3296
    HAMIL1:  cpu time      0.3238: real time      0.3240
    LRDIAG:  cpu time      0.0454: real time      0.0454
    LRDIIS:  cpu time      1.3192: real time      1.3192
    LRDIAG:  cpu time      0.0417: real time      0.0417
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2655: real time      2.2659

 Broyden mixing:
  rms(total) = 0.22479E-01    rms(broyden)= 0.22479E-01
  rms(prec ) = 0.52080E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9971
  1.9971  1.9971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05406525
  -V(xc)+E(xc)   XCENC  =         0.00035566
  PAW double counting   =         0.42346624       -0.42442901
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.54865976
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60333212 eV

  energy without entropy =       -0.60333212


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


   POT+DIJ:  cpu time      0.3281: real time      0.3282
    HAMIL1:  cpu time      0.3069: real time      0.3069
    LRDIAG:  cpu time      0.0417: real time      0.0417
    LRDIIS:  cpu time      1.2856: real time      1.2856
    LRDIAG:  cpu time      0.0388: real time      0.0388
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2048: real time      2.2050

 Broyden mixing:
  rms(total) = 0.56258E-02    rms(broyden)= 0.56258E-02
  rms(prec ) = 0.92522E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9868
  2.3825  1.7889  1.7889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06685123
  -V(xc)+E(xc)   XCENC  =         0.00052360
  PAW double counting   =         0.51855331       -0.51976746
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55189932
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61944110 eV

  energy without entropy =       -0.61944110


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


   POT+DIJ:  cpu time      0.3260: real time      0.3261
    HAMIL1:  cpu time      0.3202: real time      0.3202
    LRDIAG:  cpu time      0.0463: real time      0.0463
    LRDIIS:  cpu time      1.3480: real time      1.3481
    LRDIAG:  cpu time      0.0510: real time      0.0510
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2965: real time      2.2969

 Broyden mixing:
  rms(total) = 0.23306E-02    rms(broyden)= 0.23306E-02
  rms(prec ) = 0.54533E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9499
  2.9421  1.1339  1.4424  2.2813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06850776
  -V(xc)+E(xc)   XCENC  =         0.00053189
  PAW double counting   =         0.48427805       -0.48547260
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55103450
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62020492 eV

  energy without entropy =       -0.62020492


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


   POT+DIJ:  cpu time      0.3275: real time      0.3275
    HAMIL1:  cpu time      0.3114: real time      0.3115
    LRDIAG:  cpu time      0.0414: real time      0.0414
    LRDIIS:  cpu time      1.3037: real time      1.3037
    LRDIAG:  cpu time      0.0388: real time      0.0388
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2263: real time      2.2265

 Broyden mixing:
  rms(total) = 0.27878E-03    rms(broyden)= 0.27878E-03
  rms(prec ) = 0.56507E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8306
  3.0305  2.4363  1.4018  1.4018  0.8825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06878166
  -V(xc)+E(xc)   XCENC  =         0.00054400
  PAW double counting   =         0.46724664       -0.46842987
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55205568
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62147657 eV

  energy without entropy =       -0.62147657


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


   POT+DIJ:  cpu time      0.3251: real time      0.3251
    HAMIL1:  cpu time      0.3005: real time      0.3006
    LRDIAG:  cpu time      0.0419: real time      0.0419
    LRDIIS:  cpu time      1.3528: real time      1.3529
    LRDIAG:  cpu time      0.0388: real time      0.0388
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2627: real time      2.2630

 Broyden mixing:
  rms(total) = 0.16415E-03    rms(broyden)= 0.16415E-03
  rms(prec ) = 0.34626E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8684
  3.1129  2.5137  2.0962  1.5512  0.9683  0.9683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06875461
  -V(xc)+E(xc)   XCENC  =         0.00054418
  PAW double counting   =         0.46460047       -0.46578313
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55211763
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62151073 eV

  energy without entropy =       -0.62151073


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


   POT+DIJ:  cpu time      0.3245: real time      0.3245
    HAMIL1:  cpu time      0.3002: real time      0.3002
    LRDIAG:  cpu time      0.0414: real time      0.0414
    LRDIIS:  cpu time      1.3304: real time      1.3304
    LRDIAG:  cpu time      0.0389: real time      0.0389
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2381: real time      2.2383

 Broyden mixing:
  rms(total) = 0.54238E-04    rms(broyden)= 0.54238E-04
  rms(prec ) = 0.67666E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7659
  3.0848  2.4598  2.1909  1.5717  0.9320  1.0611  1.0611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876374
  -V(xc)+E(xc)   XCENC  =         0.00054407
  PAW double counting   =         0.46533290       -0.46651769
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55209869
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62150315 eV

  energy without entropy =       -0.62150315


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


   POT+DIJ:  cpu time      0.3229: real time      0.3229
    HAMIL1:  cpu time      0.2956: real time      0.2956
    LRDIAG:  cpu time      0.0413: real time      0.0413
    LRDIIS:  cpu time      1.0728: real time      1.0729
    LRDIAG:  cpu time      0.0387: real time      0.0387
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9749: real time      1.9751

 Broyden mixing:
  rms(total) = 0.16171E-04    rms(broyden)= 0.16171E-04
  rms(prec ) = 0.36553E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8662
  3.1025  2.7619  2.4818  2.0821  1.5207  1.0141  1.0141  0.9520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876957
  -V(xc)+E(xc)   XCENC  =         0.00054412
  PAW double counting   =         0.46576980       -0.46695463
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55209740
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62150768 eV

  energy without entropy =       -0.62150768


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


   POT+DIJ:  cpu time      0.3247: real time      0.3247
    HAMIL1:  cpu time      0.2959: real time      0.2960
    LRDIAG:  cpu time      0.0416: real time      0.0416
    LRDIIS:  cpu time      0.9895: real time      0.9896
    LRDIAG:  cpu time      0.0385: real time      0.0385
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8936: real time      1.8938

 Broyden mixing:
  rms(total) = 0.22048E-05    rms(broyden)= 0.22048E-05
  rms(prec ) = 0.30914E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7468
  3.1110  2.7615  2.4721  2.0812  1.5246  1.0096  1.0096  0.8757  0.8757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876761
  -V(xc)+E(xc)   XCENC  =         0.00054407
  PAW double counting   =         0.46588936       -0.46707408
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55209563
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62150390 eV

  energy without entropy =       -0.62150390


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


   POT+DIJ:  cpu time      0.3261: real time      0.3261
    HAMIL1:  cpu time      0.3064: real time      0.3064
    LRDIAG:  cpu time      0.0417: real time      0.0417
    LRDIIS:  cpu time      0.7021: real time      0.7022
    LRDIAG:  cpu time      0.0383: real time      0.0383
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6178: real time      1.6179

 Broyden mixing:
  rms(total) = 0.78725E-06    rms(broyden)= 0.78725E-06
  rms(prec ) = 0.18186E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8679
  3.1436  2.8758  2.5834  2.4199  2.1177  1.5186  1.0254  0.9876  1.0034  1.0034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876762
  -V(xc)+E(xc)   XCENC  =         0.00054407
  PAW double counting   =         0.46587324       -0.46705795
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55209551
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62150377 eV

  energy without entropy =       -0.62150377


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


 change of polarisation eV/A/(eV/A) component  3 :     0.220     0.208     1.148
 dielectric tensor                  component  3 :     0.982     0.932     6.133


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


    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0325: real time      0.0325
    STRESS:  cpu time      0.4998: real time      0.4998
    FORCOR:  cpu time      0.0338: real time      0.0338
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0325: real time      0.0325
    STRESS:  cpu time      0.4966: real time      0.4967
    FORCOR:  cpu time      0.0325: real time      0.0325
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.3542: real time      0.3543

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (e Angst)
 -----------------------------------------------------------------------------
    -0.00100 -1.73372  0.00000           (  0.00000  0.02689  0.00000)
    -1.73372 -0.00100  0.00000           (  0.02689  0.00000  0.00000)
     0.00000  0.00000  0.00043           (  0.00000  0.00000 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00040 -0.68637  0.00000
    -0.68637 -0.00040  0.00000
     0.00000  0.00000  0.00017


      POSITION         DIRECTION 3           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.36250      1.36250      1.36250     0.00000 -0.00000 -2.08117 (  0.81531  6.00000)
      0.00000      0.00000      0.00000     0.00000  0.00000  2.04432 ( -8.04553 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):   0.00000 -0.00000 -0.03686




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


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


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 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)
 ------------------------------------------------------
           6.132580     0.000000     0.000000
           0.000000     6.132580    -0.000000
           0.000000    -0.000000     6.132580
 ------------------------------------------------------



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


 Linear response:
   Degrees of freedom DOF   =            2
 Linear response progress:
  Degree of freedom:   1/  2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 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      0.6758: real time      0.6759
    HAMIL1:  cpu time      0.3104: real time      0.3104
    LRDIAG:  cpu time      0.0383: real time      0.0383
    LRDIIS:  cpu time      1.7257: real time      1.7257
    LRDIAG:  cpu time      0.0386: real time      0.0386
    --------------------------------------------
      LOOP:  cpu time      2.7897: real time      2.7900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04983275
  -V(xc)+E(xc)   XCENC  =         0.00016883
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05741543
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10707935 eV

  energy without entropy =       -0.10707935


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


   POT+DIJ:  cpu time      0.6715: real time      0.6715
    HAMIL1:  cpu time      0.3110: real time      0.3111
    LRDIAG:  cpu time      0.0378: real time      0.0378
    LRDIIS:  cpu time      1.1485: real time      1.1487
    LRDIAG:  cpu time      0.0384: real time      0.0384
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.4158: real time      2.4162

 Broyden mixing:
  rms(total) = 0.79152E+00    rms(broyden)= 0.79147E+00
  rms(prec ) = 0.13605E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04983275
  -V(xc)+E(xc)   XCENC  =         0.00016883
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05522581
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10488973 eV

  energy without entropy =       -0.10488973


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


   POT+DIJ:  cpu time      0.6741: real time      0.6742
    HAMIL1:  cpu time      0.3148: real time      0.3148
    LRDIAG:  cpu time      0.0381: real time      0.0381
    LRDIIS:  cpu time      1.2628: real time      1.2628
    LRDIAG:  cpu time      0.0386: real time      0.0386
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.5372: real time      2.5374

 Broyden mixing:
  rms(total) = 0.39636E+00    rms(broyden)= 0.39635E+00
  rms(prec ) = 0.71543E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8234
  1.8234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05166385
  -V(xc)+E(xc)   XCENC  =         0.00017527
  PAW double counting   =         0.00101238       -0.00101274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05384580
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10533474 eV

  energy without entropy =       -0.10533474


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


   POT+DIJ:  cpu time      0.6728: real time      0.6728
    HAMIL1:  cpu time      0.3090: real time      0.3090
    LRDIAG:  cpu time      0.0380: real time      0.0380
    LRDIIS:  cpu time      1.2900: real time      1.2901
    LRDIAG:  cpu time      0.0392: real time      0.0392
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.5588: real time      2.5590

 Broyden mixing:
  rms(total) = 0.79410E-01    rms(broyden)= 0.79409E-01
  rms(prec ) = 0.14760E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8631
  1.2952  2.4311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05340544
  -V(xc)+E(xc)   XCENC  =         0.00018227
  PAW double counting   =         0.00289840       -0.00289924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05261084
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10583485 eV

  energy without entropy =       -0.10583485


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


   POT+DIJ:  cpu time      0.6750: real time      0.6750
    HAMIL1:  cpu time      0.3140: real time      0.3140
    LRDIAG:  cpu time      0.0382: real time      0.0382
    LRDIIS:  cpu time      1.3287: real time      1.3288
    LRDIAG:  cpu time      0.0389: real time      0.0389
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.6044: real time      2.6047

 Broyden mixing:
  rms(total) = 0.46662E-01    rms(broyden)= 0.46662E-01
  rms(prec ) = 0.51496E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7657
  2.5407  1.9221  0.8341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05338046
  -V(xc)+E(xc)   XCENC  =         0.00018267
  PAW double counting   =         0.00284480       -0.00284544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05268475
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10588317 eV

  energy without entropy =       -0.10588317


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


   POT+DIJ:  cpu time      0.6742: real time      0.6742
    HAMIL1:  cpu time      0.3075: real time      0.3075
    LRDIAG:  cpu time      0.0377: real time      0.0377
    LRDIIS:  cpu time      1.3213: real time      1.3213
    LRDIAG:  cpu time      0.0390: real time      0.0390
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.5898: real time      2.5899

 Broyden mixing:
  rms(total) = 0.25531E-01    rms(broyden)= 0.25531E-01
  rms(prec ) = 0.28654E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8637
  0.9773  1.5262  2.4756  2.4756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05330131
  -V(xc)+E(xc)   XCENC  =         0.00018244
  PAW double counting   =         0.00252855       -0.00252906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05275150
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10587088 eV

  energy without entropy =       -0.10587088


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


   POT+DIJ:  cpu time      0.6751: real time      0.6752
    HAMIL1:  cpu time      0.3147: real time      0.3148
    LRDIAG:  cpu time      0.0382: real time      0.0382
    LRDIIS:  cpu time      1.3159: real time      1.3160
    LRDIAG:  cpu time      0.0389: real time      0.0389
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.5920: real time      2.5923

 Broyden mixing:
  rms(total) = 0.14138E-02    rms(broyden)= 0.14138E-02
  rms(prec ) = 0.24460E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7164
  2.7296  2.4013  1.5238  1.0213  0.9058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05333749
  -V(xc)+E(xc)   XCENC  =         0.00018250
  PAW double counting   =         0.00223114       -0.00223158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05271856
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10587400 eV

  energy without entropy =       -0.10587400


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


   POT+DIJ:  cpu time      0.6727: real time      0.6727
    HAMIL1:  cpu time      0.3076: real time      0.3076
    LRDIAG:  cpu time      0.0380: real time      0.0380
    LRDIIS:  cpu time      1.3309: real time      1.3310
    LRDIAG:  cpu time      0.0377: real time      0.0377
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.5961: real time      2.5963

 Broyden mixing:
  rms(total) = 0.34774E-03    rms(broyden)= 0.34774E-03
  rms(prec ) = 0.73152E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8510
  2.8891  2.3415  2.3415  1.5772  1.0025  0.9543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05333368
  -V(xc)+E(xc)   XCENC  =         0.00018249
  PAW double counting   =         0.00221943       -0.00221987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05272224
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10587386 eV

  energy without entropy =       -0.10587386

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.4523      0.00000
      3       0.0011      0.00000
      4      -0.4533      0.00000
      5      -0.0000      0.00000
      6       0.0000      0.00000
      7       0.1782     -0.00000
      8      -0.0000      0.00000
      9      -0.1766      0.00000
     10       0.0002      0.00000
     11       0.1985      0.00000
     12       0.1439      0.00000
     13      -0.3419      0.00000
     14       0.0001      0.00000
     15       0.0003      0.00000
     16       0.0003      0.00000

 k-point   2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0292      0.00000
      2       0.4770      0.00000
      3       0.1423      0.00000
      4      -0.6750      0.00000
      5       0.0110      0.00000
      6       0.0169      0.00000
      7       0.6582      0.00000
      8      -0.8274      0.00000
      9       0.4847      0.00000
     10      -0.1999      0.00000
     11      -0.3520      0.00000
     12      -0.9119      0.00000
     13       0.7000      0.00000
     14       0.3323      0.00000
     15       0.3982      0.00000
     16       0.2004      0.00000

 k-point   3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.1125      0.00000
      2      -0.0653      0.00000
      3      -0.6347      0.00000
      4       0.5231      0.00000
      5       0.0734      0.00000
      6      -0.0008      0.00000
      7       0.8197      0.00000
      8      -1.0038      0.00000
      9       1.1342      0.00000
     10      -0.6786      0.00000
     11      -2.4872      0.00000
     12       1.2652      0.00000
     13      -0.2707      0.00000
     14       0.0585      0.00000
     15       1.3142      0.00000
     16      -0.2151      0.00000

 k-point   4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.2043      0.00000
      2      -0.2302      0.00000
      3      -0.5706      0.00000
      4       0.4428      0.00000
      5       0.0992      0.00000
      6      -0.0365      0.00000
      7       1.0615      0.00000
      8      -1.0806      0.00000
      9       1.5433      0.00000
     10      -0.8866      0.00000
     11      -3.0705      0.00000
     12       1.5988      0.00000
     13      -0.5090      0.00000
     14       0.1514      0.00000
     15       1.1009      0.00000
     16      -0.4494      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       0.0000      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      -0.0761      0.00000
      2       0.0156      0.00000
      3      -0.1456      0.00000
      4      -0.0486      0.00000
      5       0.0533      0.00000
      6       0.0351      0.00000
      7       0.9696      0.00000
      8       0.3738      0.00000
      9      -0.8341      0.00000
     10      -0.2626      0.00000
     11       0.0738      0.00000
     12      -0.5567      0.00000
     13      -1.1066      0.00000
     14       0.6720      0.00000
     15       0.9500      0.00000
     16      -0.0155      0.00000

 k-point   7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.1615      0.00000
      2      -0.3846      0.00000
      3      -0.2626      0.00000
      4       0.1163      0.00000
      5       0.0529      0.00000
      6       0.2263      0.00000
      7       1.1748      0.00000
      8      -0.7968      0.00000
      9       0.6533      0.00000
     10      -0.6054      0.00000
     11       0.6581      0.00000
     12      -1.6593      0.00000
     13      -1.1115      0.00000
     14       0.9342      0.00000
     15       0.9430      0.00000
     16      -0.3058      0.00000

 k-point   8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.1719      0.00000
      2      -0.3920      0.00000
      3      -0.2677      0.00000
      4      -0.0935      0.00000
      5       0.0602      0.00000
      6       0.2290      0.00000
      7       1.2667      0.00000
      8      -0.6279      0.00000
      9       0.6743      0.00000
     10      -0.6723      0.00000
     11       0.4129      0.00000
     12      -1.6567      0.00000
     13      -0.6632      0.00000
     14       1.0656      0.00000
     15       0.8826      0.00000
     16      -0.7412      0.00000

 k-point   9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0860      0.00000
      2      -0.4044      0.00000
      3      -0.1540      0.00000
      4       0.4339      0.00000
      5       0.0458      0.00000
      6       0.0009      0.00000
      7       0.6415      0.00000
      8      -0.4320      0.00000
      9       0.4070      0.00000
     10      -0.5301      0.00000
     11       0.3101      0.00000
     12      -1.2311      0.00000
     13      -0.0758      0.00000
     14       0.8734      0.00000
     15      -0.0433      0.00000
     16      -0.1187      0.00000

 k-point  10 :      -0.1429    0.1429    0.0000
  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       0.0005      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      -0.0742      0.00000
      2      -0.1015      0.00000
      3      -0.1289      0.00000
      4      -0.1617      0.00000
      5       0.0252      0.00000
      6       0.2064      0.00000
      7       0.9815      0.00000
      8      -0.8451      0.00000
      9       0.2639      0.00000
     10      -0.1082      0.00000
     11       0.1975      0.00000
     12      -0.8063      0.00000
     13      -1.1069      0.00000
     14       0.6567      0.00000
     15       0.8732      0.00000
     16       0.8720      0.00000

 k-point  13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0802      0.00000
      2      -0.1391      0.00000
      3      -0.1343      0.00000
      4      -0.2013      0.00000
      5       0.0324      0.00000
      6       0.0937      0.00000
      7       1.1613      0.00000
      8      -0.7919      0.00000
      9       0.2703      0.00000
     10      -0.1437      0.00000
     11       0.2852      0.00000
     12      -1.0169      0.00000
     13      -1.0270      0.00000
     14       0.8820      0.00000
     15       0.6662      0.00000
     16       0.5822      0.00000

 k-point  14 :      -0.2857    0.2857    0.0000
  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       0.0000      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       0.0004      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       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0003      0.00000
     16       0.0004      0.00000

 k-point  17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.1531      0.00000
      2      -0.2362      0.00000
      3      -0.3644      0.00000
      4       0.0520      0.00000
      5       0.1071      0.00000
      6       0.1771      0.00000
      7       1.5815      0.00000
      8       0.4949      0.00000
      9      -1.2386      0.00000
     10      -0.0037      0.00000
     11      -0.0132      0.00000
     12      -2.2552      0.00000
     13       0.5772      0.00000
     14      -0.4806      0.00000
     15       1.8172      0.00000
     16       1.8328      0.00000

 k-point  18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.1698      0.00000
      2      -0.2463      0.00000
      3      -0.5695      0.00000
      4      -0.1386      0.00000
      5       0.1010      0.00000
      6       0.3514      0.00000
      7       1.4916      0.00000
      8       0.6338      0.00000
      9      -0.9838      0.00000
     10      -0.3135      0.00000
     11      -0.7308      0.00000
     12      -0.9824      0.00000
     13       0.0834      0.00000
     14       0.5806      0.00000
     15       0.6818      0.00000
     16       0.6492      0.00000

 k-point  19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.0785      0.00000
      2      -0.0837      0.00000
      3      -0.3554      0.00000
      4      -0.0837      0.00000
      5       0.0583      0.00000
      6       0.1629      0.00000
      7       1.0278      0.00000
      8       0.5070      0.00000
      9      -1.0231      0.00000
     10       0.1175      0.00000
     11      -0.0088      0.00000
     12      -1.6524      0.00000
     13       0.5654      0.00000
     14       0.1651      0.00000
     15       0.4595      0.00000
     16       1.1198      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       0.0303      0.00000
      2      -0.4769      0.00000
      3       0.4744      0.00000
      4       0.0585      0.00000
      5      -0.0214      0.00000
      6      -0.0066      0.00000
      7      -0.6574      0.00000
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      9       0.1829      0.00000
     10       0.2005      0.00000
     11       0.3524      0.00000
     12      -0.3424      0.00000
     13       0.5549      0.00000
     14      -0.3132      0.00000
     15      -0.4164      0.00000
     16      -0.2002      0.00000

 k-point  22 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.1137      0.00000
      2       0.4947      0.00000
      3       0.2055      0.00000
      4      -0.5230      0.00000
      5      -0.0209      0.00000
      6      -0.0518      0.00000
      7      -0.8191      0.00000
      8      -0.5164      0.00000
      9       0.3880      0.00000
     10       0.6791      0.00000
     11      -0.4865      0.00000
     12       1.7091      0.00000
     13       0.2713      0.00000
     14      -0.5516      0.00000
     15      -0.8201      0.00000
     16       0.2152      0.00000

 k-point  23 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.2055      0.00000
      2       0.4869      0.00000
      3       0.3141      0.00000
      4      -0.4427      0.00000
      5       0.0007      0.00000
      6      -0.0634      0.00000
      7      -1.0610      0.00000
      8      -0.8379      0.00000
      9       0.3770      0.00000
     10       0.8870      0.00000
     11      -0.7022      0.00000
     12       2.1745      0.00000
     13       0.5096      0.00000
     14      -0.1511      0.00000
     15       0.8824      0.00000
     16      -1.5328      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       0.6898      0.00000
      4      -0.6897      0.00000
      5       0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0004      0.00000
      8       0.7634      0.00000
      9      -0.7624      0.00000
     10       0.0003      0.00000
     11       0.0001      0.00000
     12       0.5067      0.00000
     13      -0.5062      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       0.0351      0.00000
      2       0.0229      0.00000
      3       0.6768      0.00000
      4      -0.6634      0.00000
      5      -0.0187      0.00000
      6       0.0044      0.00000
      7      -0.2584      0.00000
      8       0.7443      0.00000
      9      -0.8316      0.00000
     10       0.7052      0.00000
     11      -0.2615      0.00000
     12       0.9353      0.00000
     13      -0.8031      0.00000
     14      -0.4103      0.00000
     15       0.0797      0.00000
     16       0.7942      0.00000

 k-point  26 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
      1       0.0772      0.00000
      2      -0.0154      0.00000
      3       0.1456      0.00000
      4       0.0486      0.00000
      5      -0.0533      0.00000
      6      -0.0351      0.00000
      7      -0.9690      0.00000
      8      -0.3729      0.00000
      9       0.8350      0.00000
     10       0.2632      0.00000
     11      -0.0734      0.00000
     12       0.5571      0.00000
     13       1.1070      0.00000
     14      -0.6715      0.00000
     15      -0.9495      0.00000
     16       0.0157      0.00000

 k-point  27 :       0.1429   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.0340      0.00000
      2      -0.0229      0.00000
      3      -0.6767      0.00000
      4       0.6635      0.00000
      5       0.0187      0.00000
      6      -0.0045      0.00000
      7       0.2591      0.00000
      8      -0.7434      0.00000
      9       0.8325      0.00000
     10      -0.7046      0.00000
     11       0.2618      0.00000
     12      -0.9348      0.00000
     13       0.8036      0.00000
     14       0.4108      0.00000
     15      -0.0792      0.00000
     16      -0.7940      0.00000

 k-point  28 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.1302      0.00000
      2       0.2607      0.00000
      3       0.6171      0.00000
      4      -0.7431      0.00000
      5       0.0286      0.00000
      6      -0.0412      0.00000
      7      -0.6254      0.00000
      8      -1.1498      0.00000
      9       0.8521      0.00000
     10       0.9328      0.00000
     11       1.7151      0.00000
     12      -1.3370      0.00000
     13      -0.4135      0.00000
     14      -0.0027      0.00000
     15       0.9553      0.00000
     16       0.0099      0.00000

 k-point  29 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
      1       0.1627      0.00000
      2       0.3847      0.00000
      3       0.2627      0.00000
      4      -0.1162      0.00000
      5      -0.0528      0.00000
      6      -0.2263      0.00000
      7      -1.1743      0.00000
      8       0.7976      0.00000
      9      -0.6524      0.00000
     10       0.6059      0.00000
     11      -0.6577      0.00000
     12       1.6597      0.00000
     13       1.1122      0.00000
     14      -0.9337      0.00000
     15      -0.9424      0.00000
     16       0.3061      0.00000

 k-point  30 :       0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.1291      0.00000
      2      -0.2606      0.00000
      3      -0.6170      0.00000
      4       0.7432      0.00000
      5      -0.0286      0.00000
      6       0.0412      0.00000
      7       0.6259      0.00000
      8       1.1506      0.00000
      9      -0.8513      0.00000
     10      -0.9324      0.00000
     11      -1.7147      0.00000
     12       1.3374      0.00000
     13       0.4140      0.00000
     14       0.0032      0.00000
     15      -0.9547      0.00000
     16      -0.0095      0.00000

 k-point  31 :       0.0000   -0.4286    0.1429
  band No.  band energies     occupation 
      1       0.2110      0.00000
      2       0.3205      0.00000
      3       0.5861      0.00000
      4      -0.0657      0.00000
      5       0.0256      0.00000
      6      -0.2766      0.00000
      7      -1.3768      0.00000
      8      -1.2266      0.00000
      9       1.0006      0.00000
     10       0.8342      0.00000
     11       2.2964      0.00000
     12      -1.6850      0.00000
     13       0.6942      0.00000
     14      -0.5100      0.00000
     15       0.8897      0.00000
     16      -1.4874      0.00000

 k-point  32 :       0.1429    0.0000   -0.4286
  band No.  band energies     occupation 
      1       0.1731      0.00000
      2       0.3921      0.00000
      3       0.2678      0.00000
      4       0.0935      0.00000
      5      -0.0602      0.00000
      6      -0.2289      0.00000
      7      -1.2662      0.00000
      8       0.6287      0.00000
      9      -0.6733      0.00000
     10       0.6728      0.00000
     11      -0.4126      0.00000
     12       1.6570      0.00000
     13       0.6639      0.00000
     14      -1.0653      0.00000
     15      -0.8820      0.00000
     16       0.7415      0.00000

 k-point  33 :      -0.5714   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.2098      0.00000
      2      -0.3204      0.00000
      3      -0.5860      0.00000
      4       0.0657      0.00000
      5      -0.0256      0.00000
      6       0.2767      0.00000
      7       1.3773      0.00000
      8       1.2274      0.00000
      9      -0.9997      0.00000
     10      -0.8337      0.00000
     11      -2.2961      0.00000
     12       1.6853      0.00000
     13      -0.6936      0.00000
     14       0.5104      0.00000
     15      -0.8891      0.00000
     16       1.4878      0.00000

 k-point  34 :       0.0000   -0.2857    0.1429
  band No.  band energies     occupation 
      1       0.1896      0.00000
      2       0.3178      0.00000
      3       0.6231      0.00000
      4      -0.4170      0.00000
      5      -0.0155      0.00000
      6      -0.2219      0.00000
      7      -1.3641      0.00000
      8      -0.9204      0.00000
      9       1.0992      0.00000
     10       0.6125      0.00000
     11       2.2050      0.00000
     12      -1.7958      0.00000
     13       1.2248      0.00000
     14       0.4941      0.00000
     15      -1.0366      0.00000
     16      -0.8568      0.00000

 k-point  35 :       0.1429    0.0000   -0.2857
  band No.  band energies     occupation 
      1       0.0871      0.00000
      2       0.4047      0.00000
      3       0.1539      0.00000
      4      -0.4338      0.00000
      5      -0.0458      0.00000
      6      -0.0009      0.00000
      7      -0.6410      0.00000
      8       0.4328      0.00000
      9      -0.4061      0.00000
     10       0.5307      0.00000
     11      -0.3097      0.00000
     12       1.2314      0.00000
     13       0.0764      0.00000
     14      -0.8729      0.00000
     15       0.0436      0.00000
     16       0.1192      0.00000

 k-point  36 :      -0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.1885      0.00000
      2      -0.3177      0.00000
      3      -0.6230      0.00000
      4       0.4171      0.00000
      5       0.0154      0.00000
      6       0.2219      0.00000
      7       1.3646      0.00000
      8       0.9213      0.00000
      9      -1.0983      0.00000
     10      -0.6120      0.00000
     11      -2.2046      0.00000
     12       1.7962      0.00000
     13      -1.2241      0.00000
     14      -0.4937      0.00000
     15       1.0369      0.00000
     16       0.8573      0.00000

 k-point  37 :       0.0000   -0.1429    0.1429
  band No.  band energies     occupation 
      1       0.1053      0.00000
      2      -0.5273      0.00000
      3       0.6573      0.00000
      4       0.1063      0.00000
      5      -0.0239      0.00000
      6      -0.0884      0.00000
      7      -1.3656      0.00000
      8      -0.4424      0.00000
      9       1.0805      0.00000
     10       0.2409      0.00000
     11       1.1668      0.00000
     12      -1.2424      0.00000
     13       1.8822      0.00000
     14      -0.0895      0.00000
     15      -1.5560      0.00000
     16      -1.0363      0.00000

 k-point  38 :      -0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.1042      0.00000
      2       0.5274      0.00000
      3      -0.6572      0.00000
      4      -0.1063      0.00000
      5       0.0239      0.00000
      6       0.0885      0.00000
      7       1.3663      0.00000
      8       0.4433      0.00000
      9      -1.0795      0.00000
     10      -0.2403      0.00000
     11      -1.1663      0.00000
     12       1.2427      0.00000
     13      -1.8818      0.00000
     14       0.0899      0.00000
     15       1.5564      0.00000
     16       1.0365      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       0.7155      0.00000
      4      -0.7154      0.00000
      5       0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0003      0.00000
      8      -0.5713      0.00000
      9       0.5721      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0003      0.00000
     13       0.6328      0.00000
     14      -0.6323      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       0.0409      0.00000
      2       0.1337      0.00000
      3       0.7006      0.00000
      4      -0.7594      0.00000
      5       0.0075      0.00000
      6      -0.0377      0.00000
      7      -0.1345      0.00000
      8      -0.8112      0.00000
      9       0.5783      0.00000
     10       1.8189      0.00000
     11      -1.3640      0.00000
     12       0.3143      0.00000
     13      -1.0680      0.00000
     14       0.5715      0.00000
     15       0.6076      0.00000
     16       0.1963      0.00000

 k-point  41 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
      1       0.0754      0.00000
      2       0.1017      0.00000
      3       0.1289      0.00000
      4       0.1617      0.00000
      5      -0.0252      0.00000
      6      -0.2064      0.00000
      7      -0.9810      0.00000
      8       0.8459      0.00000
      9      -0.2630      0.00000
     10       0.1085      0.00000
     11      -0.1970      0.00000
     12       0.8068      0.00000
     13       1.1074      0.00000
     14      -0.6561      0.00000
     15      -0.8726      0.00000
     16      -0.8715      0.00000

 k-point  42 :       0.1429   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.0397      0.00000
      2      -0.1335      0.00000
      3      -0.7005      0.00000
      4       0.7595      0.00000
      5      -0.0076      0.00000
      6       0.0377      0.00000
      7       0.1350      0.00000
      8       0.8120      0.00000
      9      -0.5774      0.00000
     10      -1.8187      0.00000
     11       1.3644      0.00000
     12      -0.3137      0.00000
     13       1.0685      0.00000
     14      -0.5708      0.00000
     15      -0.6070      0.00000
     16      -0.1958      0.00000

 k-point  43 :       0.0000   -0.4286    0.2857
  band No.  band energies     occupation 
      1       0.1381      0.00000
      2       0.3600      0.00000
      3       0.6644      0.00000
      4      -0.4676      0.00000
      5      -0.0044      0.00000
      6      -0.1126      0.00000
      7      -0.9382      0.00000
      8      -0.9701      0.00000
      9       0.7324      0.00000
     10       1.9113      0.00000
     11      -0.2565      0.00000
     12       0.1696      0.00000
     13      -1.7068      0.00000
     14       0.3466      0.00000
     15       1.1009      0.00000
     16      -0.5259      0.00000

 k-point  44 :       0.2857    0.0000   -0.4286
  band No.  band energies     occupation 
      1       0.0815      0.00000
      2       0.1392      0.00000
      3       0.1344      0.00000
      4       0.2013      0.00000
      5      -0.0324      0.00000
      6      -0.0936      0.00000
      7      -1.1608      0.00000
      8       0.7926      0.00000
      9      -0.2694      0.00000
     10       0.1440      0.00000
     11      -0.2846      0.00000
     12       1.0175      0.00000
     13       1.0275      0.00000
     14      -0.8815      0.00000
     15      -0.6657      0.00000
     16      -0.5816      0.00000

 k-point  45 :      -0.7143   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.1369      0.00000
      2      -0.3599      0.00000
      3      -0.6644      0.00000
      4       0.4677      0.00000
      5       0.0043      0.00000
      6       0.1126      0.00000
      7       0.9388      0.00000
      8       0.9708      0.00000
      9      -0.7316      0.00000
     10      -1.9110      0.00000
     11       0.2571      0.00000
     12      -0.1690      0.00000
     13       1.7072      0.00000
     14      -0.3461      0.00000
     15      -1.1003      0.00000
     16       0.5266      0.00000

 k-point  46 :       0.0000   -0.2857    0.2857
  band No.  band energies     occupation 
      1       0.2070      0.00000
      2       0.4125      0.00000
      3       0.6431      0.00000
      4       0.1039      0.00000
      5      -0.0274      0.00000
      6      -0.5901      0.00000
      7      -1.6734      0.00000
      8      -0.7157      0.00000
      9       0.9486      0.00000
     10       1.5337      0.00000
     11       0.6874      0.00000
     12       1.5659      0.00000
     13      -2.1800      0.00000
     14       1.0831      0.00000
     15      -1.6150      0.00000
     16      -1.9838      0.00000

 k-point  47 :      -0.5714   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.2058      0.00000
      2      -0.4124      0.00000
      3      -0.6430      0.00000
      4      -0.1038      0.00000
      5       0.0274      0.00000
      6       0.5901      0.00000
      7       1.6739      0.00000
      8       0.7164      0.00000
      9      -0.9477      0.00000
     10      -1.5333      0.00000
     11      -0.6868      0.00000
     12      -1.5652      0.00000
     13       2.1803      0.00000
     14      -1.0825      0.00000
     15       1.6153      0.00000
     16       1.9844      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       0.7504      0.00000
      4      -0.7503      0.00000
      5      -0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0002      0.00000
      8      -0.4463      0.00000
      9       0.4471      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0004      0.00000
     13       1.1080      0.00000
     14      -1.1074      0.00000
     15       0.0003      0.00000
     16       0.1384      0.00000

 k-point  49 :       0.0000   -0.4286    0.4286
  band No.  band energies     occupation 
      1       0.0429      0.00000
      2       0.1619      0.00000
      3       0.7386      0.00000
      4      -0.7307      0.00000
      5      -0.0124      0.00000
      6      -0.0289      0.00000
      7      -0.2080      0.00000
      8      -0.7581      0.00000
      9       0.5108      0.00000
     10       1.7547      0.00000
     11      -1.3053      0.00000
     12      -0.3849      0.00000
     13      -1.7063      0.00000
     14       2.0697      0.00000
     15       1.2742      0.00000
     16      -1.5206      0.00000

 k-point  50 :      -0.8571   -0.4286   -0.4286
  band No.  band energies     occupation 
      1      -0.0417      0.00000
      2      -0.1617      0.00000
      3      -0.7385      0.00000
      4       0.7307      0.00000
      5       0.0123      0.00000
      6       0.0289      0.00000
      7       0.2085      0.00000
      8       0.7588      0.00000
      9      -0.5100      0.00000
     10      -1.7545      0.00000
     11       1.3057      0.00000
     12       0.3857      0.00000
     13       1.7068      0.00000
     14      -2.0692      0.00000
     15      -1.2735      0.00000
     16       1.5214      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       0.0000      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       0.0005      0.00000
     10       0.0003      0.00000
     11       0.0002      0.00000
     12       0.0002      0.00000
     13       0.0002      0.00000
     14       0.0003      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       0.1543      0.00000
      2       0.2363      0.00000
      3       0.3645      0.00000
      4      -0.0519      0.00000
      5      -0.1071      0.00000
      6      -0.1771      0.00000
      7      -1.5809      0.00000
      8      -0.4941      0.00000
      9       1.2395      0.00000
     10       0.0042      0.00000
     11       0.0135      0.00000
     12       2.2556      0.00000
     13      -0.5767      0.00000
     14       0.4812      0.00000
     15      -1.8166      0.00000
     16      -1.8325      0.00000

 k-point  54 :       0.1429   -0.4286    0.2857
  band No.  band energies     occupation 
      1       0.0959      0.00000
      2       0.1818      0.00000
      3       0.4164      0.00000
      4      -0.2896      0.00000
      5       0.0251      0.00000
      6      -0.1391      0.00000
      7      -0.6598      0.00000
      8      -0.2855      0.00000
      9       0.3000      0.00000
     10       0.6631      0.00000
     11       0.9000      0.00000
     12      -0.6395      0.00000
     13      -0.5311      0.00000
     14       0.2684      0.00000
     15      -0.4556      0.00000
     16       0.9178      0.00000

 k-point  55 :       0.2857    0.1429   -0.4286
  band No.  band energies     occupation 
      1       0.0805      0.00000
      2       0.2790      0.00000
      3      -0.0513      0.00000
      4       0.2095      0.00000
      5      -0.0230      0.00000
      6      -0.1947      0.00000
      7      -1.0440      0.00000
      8       1.3529      0.00000
      9      -0.8694      0.00000
     10       0.8168      0.00000
     11      -1.3197      0.00000
     12       0.7488      0.00000
     13       1.6893      0.00000
     14      -0.3806      0.00000
     15      -1.0842      0.00000
     16      -1.1268      0.00000

 k-point  56 :       0.1429   -0.5714   -0.1429
  band No.  band energies     occupation 
      1       0.1710      0.00000
      2       0.2464      0.00000
      3       0.5695      0.00000
      4       0.1386      0.00000
      5      -0.1010      0.00000
      6      -0.3513      0.00000
      7      -1.4910      0.00000
      8      -0.6330      0.00000
      9       0.9846      0.00000
     10       0.3140      0.00000
     11       0.7312      0.00000
     12       0.9829      0.00000
     13      -0.0828      0.00000
     14      -0.5802      0.00000
     15      -0.6813      0.00000
     16      -0.6486      0.00000

 k-point  57 :      -0.7143   -0.1429   -0.2857
  band No.  band energies     occupation 
      1      -0.0947      0.00000
      2      -0.1816      0.00000
      3      -0.4163      0.00000
      4       0.2897      0.00000
      5      -0.0251      0.00000
      6       0.1392      0.00000
      7       0.6603      0.00000
      8       0.2862      0.00000
      9      -0.2992      0.00000
     10      -0.6626      0.00000
     11      -0.8996      0.00000
     12       0.6400      0.00000
     13       0.5317      0.00000
     14      -0.2679      0.00000
     15       0.4561      0.00000
     16      -0.9172      0.00000

 k-point  58 :       0.5714    0.7143    0.4286
  band No.  band energies     occupation 
      1      -0.0793      0.00000
      2      -0.2789      0.00000
      3       0.0514      0.00000
      4      -0.2095      0.00000
      5       0.0230      0.00000
      6       0.1948      0.00000
      7       1.0445      0.00000
      8      -1.3522      0.00000
      9       0.8703      0.00000
     10      -0.8163      0.00000
     11       1.3201      0.00000
     12      -0.7483      0.00000
     13      -1.6889      0.00000
     14       0.3811      0.00000
     15       1.0846      0.00000
     16       1.1274      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       0.0000      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       0.0002      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       0.0000      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0002      0.00000
      8       0.0004      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       0.0002      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       0.0797      0.00000
      2       0.0838      0.00000
      3       0.3555      0.00000
      4       0.0837      0.00000
      5      -0.0583      0.00000
      6      -0.1628      0.00000
      7      -1.0273      0.00000
      8      -0.5062      0.00000
      9       1.0239      0.00000
     10      -0.1172      0.00000
     11       0.0094      0.00000
     12       1.6529      0.00000
     13      -0.5648      0.00000
     14      -0.1645      0.00000
     15      -0.4589      0.00000
     16      -1.1192      0.00000

 k-point  62 :       0.1429   -0.2857    0.4286
  band No.  band energies     occupation 
      1       0.0974      0.00000
      2       0.1858      0.00000
      3       0.5681      0.00000
      4      -0.3006      0.00000
      5      -0.0035      0.00000
      6      -0.0244      0.00000
      7      -0.9105      0.00000
      8      -0.9195      0.00000
      9       0.9904      0.00000
     10       1.4153      0.00000
     11      -0.3869      0.00000
     12       0.5205      0.00000
     13      -1.3655      0.00000
     14       0.2298      0.00000
     15       0.5298      0.00000
     16      -0.8699      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       0.0000      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      -0.0962      0.00000
      2      -0.1857      0.00000
      3      -0.5681      0.00000
      4       0.3006      0.00000
      5       0.0035      0.00000
      6       0.0244      0.00000
      7       0.9111      0.00000
      8       0.9202      0.00000
      9      -0.9897      0.00000
     10      -1.4149      0.00000
     11       0.3875      0.00000
     12      -0.5200      0.00000
     13       1.3660      0.00000
     14      -0.2292      0.00000
     15      -0.5292      0.00000
     16       0.8706      0.00000


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


    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0327: real time      0.0327
    STRESS:  cpu time      0.5017: real time      0.5017
    FORCOR:  cpu time      0.0331: real time      0.0331
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0326: real time      0.0326
    STRESS:  cpu time      0.5017: real time      0.5017
    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      0.0326: real time      0.0326
    STRESS:  cpu time      0.5028: real time      0.5028
    FORCOR:  cpu time      0.0329: real time      0.0329
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0327: real time      0.0327
    STRESS:  cpu time      0.5003: real time      0.5003
    FORCOR:  cpu time      0.0331: real time      0.0331
    OFIELD:  cpu time      0.0001: real time      0.0001

 INTERNAL STRAIN TENSOR  FOR ION    1  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
    -0.00266  0.00000  0.00000
     0.00000  0.00781 -4.70714
     0.00000 -4.70714  0.00781


 POSITION                   FORCE-CONSTANT FOR ION    1 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      1.36250      1.36250      1.36250        -5.334083      0.000000     -0.000000
      0.00000      0.00000      0.00000         5.334083     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


 BORN EFFECTIVE CHARGE FOR ION    1 DIRECTION 1 :  -2.081  -0.000  -0.000
                   rigid augmentation           :   0.815   0.000   0.000
                   ionic contribution           :   6.000   0.000   0.000
                   Berry contribution           :  -8.896  -0.000  -0.000


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


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


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 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      0.6706: real time      0.6706
    HAMIL1:  cpu time      0.3159: real time      0.3161
    LRDIAG:  cpu time      0.0376: real time      0.0376
    LRDIIS:  cpu time      1.0649: real time      1.0650
    LRDIAG:  cpu time      0.0385: real time      0.0385
    --------------------------------------------
      LOOP:  cpu time      2.1283: real time      2.1288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00837654
  -V(xc)+E(xc)   XCENC  =         0.00006003
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20322832
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21154482 eV

  energy without entropy =       -0.21154482


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


   POT+DIJ:  cpu time      0.6733: real time      0.6733
    HAMIL1:  cpu time      0.3208: real time      0.3208
    LRDIAG:  cpu time      0.0383: real time      0.0383
    LRDIIS:  cpu time      1.2043: real time      1.2044
    LRDIAG:  cpu time      0.0386: real time      0.0386
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.4840: real time      2.4842

 Broyden mixing:
  rms(total) = 0.54479E+00    rms(broyden)= 0.54468E+00
  rms(prec ) = 0.69231E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00837654
  -V(xc)+E(xc)   XCENC  =         0.00006003
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20149979
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20981630 eV

  energy without entropy =       -0.20981630


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


   POT+DIJ:  cpu time      0.6700: real time      0.6700
    HAMIL1:  cpu time      0.3123: real time      0.3123
    LRDIAG:  cpu time      0.0378: real time      0.0378
    LRDIIS:  cpu time      1.3976: real time      1.3979
    LRDIAG:  cpu time      0.0389: real time      0.0390
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.6663: real time      2.6668

 Broyden mixing:
  rms(total) = 0.32204E+00    rms(broyden)= 0.32203E+00
  rms(prec ) = 0.41787E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4222
  2.4222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00794475
  -V(xc)+E(xc)   XCENC  =         0.00005610
  PAW double counting   =         0.00037920       -0.00037963
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20162647
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20951556 eV

  energy without entropy =       -0.20951556


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


   POT+DIJ:  cpu time      0.6729: real time      0.6729
    HAMIL1:  cpu time      0.3213: real time      0.3213
    LRDIAG:  cpu time      0.0382: real time      0.0382
    LRDIIS:  cpu time      1.3791: real time      1.3792
    LRDIAG:  cpu time      0.0387: real time      0.0387
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.6606: real time      2.6609

 Broyden mixing:
  rms(total) = 0.14571E-01    rms(broyden)= 0.14563E-01
  rms(prec ) = 0.32034E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7526
  0.9722  2.5329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00733916
  -V(xc)+E(xc)   XCENC  =         0.00005066
  PAW double counting   =         0.00210901       -0.00210995
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20180806
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20909750 eV

  energy without entropy =       -0.20909750


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


   POT+DIJ:  cpu time      0.6773: real time      0.6773
    HAMIL1:  cpu time      0.3319: real time      0.3320
    LRDIAG:  cpu time      0.0460: real time      0.0460
    LRDIIS:  cpu time      1.4192: real time      1.4192
    LRDIAG:  cpu time      0.0391: real time      0.0391
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.7248: real time      2.7251

 Broyden mixing:
  rms(total) = 0.80820E-02    rms(broyden)= 0.80814E-02
  rms(prec ) = 0.15881E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0538
  1.0194  2.4860  2.6561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00731954
  -V(xc)+E(xc)   XCENC  =         0.00005045
  PAW double counting   =         0.00221577       -0.00221648
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20181400
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20908380 eV

  energy without entropy =       -0.20908380


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


   POT+DIJ:  cpu time      0.6776: real time      0.6777
    HAMIL1:  cpu time      0.3212: real time      0.3212
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      1.3918: real time      1.3919
    LRDIAG:  cpu time      0.0381: real time      0.0381
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.6759: real time      2.6761

 Broyden mixing:
  rms(total) = 0.17353E-02    rms(broyden)= 0.17352E-02
  rms(prec ) = 0.36205E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8356
  2.6108  2.4437  1.0575  1.2304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00732020
  -V(xc)+E(xc)   XCENC  =         0.00005042
  PAW double counting   =         0.00223411       -0.00223455
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20181394
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20908417 eV

  energy without entropy =       -0.20908417

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.4522      0.00000
      3      -0.0010      0.00000
      4       0.4534      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7      -0.1776      0.00000
      8       0.0005     -0.00000
      9       0.1769     -0.00000
     10      -0.0000      0.00000
     11      -0.1984      0.00000
     12      -0.1439      0.00000
     13       0.3423      0.00000
     14       0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000

 k-point   2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0297      0.00000
      2      -0.4769      0.00000
      3      -0.1421      0.00000
      4       0.6751      0.00000
      5      -0.0110      0.00000
      6      -0.0169      0.00000
      7      -0.6577      0.00000
      8       0.8273      0.00000
      9      -0.4842      0.00000
     10       0.2005      0.00000
     11       0.3522      0.00000
     12       0.9121      0.00000
     13      -0.7002      0.00000
     14      -0.3325      0.00000
     15      -0.3981      0.00000
     16      -0.1994      0.00000

 k-point   3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.1130      0.00000
      2       0.0655      0.00000
      3       0.6348      0.00000
      4      -0.5230      0.00000
      5      -0.0734      0.00000
      6       0.0008      0.00000
      7      -0.8194      0.00000
      8       1.0037      0.00000
      9      -1.1337      0.00000
     10       0.6794      0.00000
     11       2.4876      0.00000
     12      -1.2657      0.00000
     13       0.2709      0.00000
     14      -0.0589      0.00000
     15      -1.3138      0.00000
     16       0.2166      0.00000

 k-point   4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.2049      0.00000
      2       0.2305      0.00000
      3       0.5708      0.00000
      4      -0.4427      0.00000
      5      -0.0993      0.00000
      6       0.0366      0.00000
      7      -1.0612      0.00000
      8       1.0805      0.00000
      9      -1.5429      0.00000
     10       0.8873      0.00000
     11       3.0711      0.00000
     12      -1.5995      0.00000
     13       0.5093      0.00000
     14      -0.1502      0.00000
     15      -1.1004      0.00000
     16       0.4493      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      -0.0001      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16       0.0000      0.00000

 k-point   6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0766      0.00000
      2      -0.0155      0.00000
      3       0.1458      0.00000
      4       0.0487      0.00000
      5      -0.0533      0.00000
      6      -0.0351      0.00000
      7      -0.9693      0.00000
      8      -0.3735      0.00000
      9       0.8342      0.00000
     10       0.2631      0.00000
     11      -0.0736      0.00000
     12       0.5570      0.00000
     13       1.1068      0.00000
     14      -0.6723      0.00000
     15      -0.9497      0.00000
     16       0.0166      0.00000

 k-point   7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.1620      0.00000
      2       0.3848      0.00000
      3       0.2629      0.00000
      4      -0.1161      0.00000
      5      -0.0529      0.00000
      6      -0.2263      0.00000
      7      -1.1745      0.00000
      8       0.7969      0.00000
      9      -0.6530      0.00000
     10       0.6059      0.00000
     11      -0.6581      0.00000
     12       1.6596      0.00000
     13       1.1121      0.00000
     14      -0.9347      0.00000
     15      -0.9425      0.00000
     16       0.3067      0.00000

 k-point   8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.1725      0.00000
      2       0.3922      0.00000
      3       0.2680      0.00000
      4       0.0935      0.00000
      5      -0.0602      0.00000
      6      -0.2290      0.00000
      7      -1.2664      0.00000
      8       0.6280      0.00000
      9      -0.6740      0.00000
     10       0.6728      0.00000
     11      -0.4129      0.00000
     12       1.6569      0.00000
     13       0.6634      0.00000
     14      -1.0656      0.00000
     15      -0.8822      0.00000
     16       0.7419      0.00000

 k-point   9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0864      0.00000
      2       0.4046      0.00000
      3       0.1542      0.00000
      4      -0.4338      0.00000
      5      -0.0458      0.00000
      6      -0.0008      0.00000
      7      -0.6412      0.00000
      8       0.4322      0.00000
      9      -0.4067      0.00000
     10       0.5307      0.00000
     11      -0.3099      0.00000
     12       1.2313      0.00000
     13       0.0757      0.00000
     14      -0.8732      0.00000
     15       0.0441      0.00000
     16       0.1190      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      -0.0001      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16       0.0000      0.00000

 k-point  12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0747      0.00000
      2       0.1017      0.00000
      3       0.1290      0.00000
      4       0.1619      0.00000
      5      -0.0252      0.00000
      6      -0.2064      0.00000
      7      -0.9813      0.00000
      8       0.8454      0.00000
      9      -0.2636      0.00000
     10       0.1083      0.00000
     11      -0.1973      0.00000
     12       0.8071      0.00000
     13       1.1071      0.00000
     14      -0.6573      0.00000
     15      -0.8726      0.00000
     16      -0.8719      0.00000

 k-point  13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0808      0.00000
      2       0.1393      0.00000
      3       0.1345      0.00000
      4       0.2014      0.00000
      5      -0.0324      0.00000
      6      -0.0936      0.00000
      7      -1.1610      0.00000
      8       0.7921      0.00000
      9      -0.2700      0.00000
     10       0.1438      0.00000
     11      -0.2849      0.00000
     12       1.0177      0.00000
     13       1.0272      0.00000
     14      -0.8825      0.00000
     15      -0.6658      0.00000
     16      -0.5819      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      -0.0001      0.00000

 k-point  15 :       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      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0001      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000

 k-point  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      -0.0001      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  17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.1537      0.00000
      2       0.2363      0.00000
      3       0.3647      0.00000
      4      -0.0518      0.00000
      5      -0.1070      0.00000
      6      -0.1772      0.00000
      7      -1.5812      0.00000
      8      -0.4946      0.00000
      9       1.2386      0.00000
     10       0.0042      0.00000
     11       0.0133      0.00000
     12       2.2564      0.00000
     13      -0.5775      0.00000
     14       0.4801      0.00000
     15      -1.8168      0.00000
     16      -1.8334      0.00000

 k-point  18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.1703      0.00000
      2       0.2465      0.00000
      3       0.5697      0.00000
      4       0.1387      0.00000
      5      -0.1011      0.00000
      6      -0.3514      0.00000
      7      -1.4912      0.00000
      8      -0.6336      0.00000
      9       0.9838      0.00000
     10       0.3139      0.00000
     11       0.7313      0.00000
     12       0.9831      0.00000
     13      -0.0837      0.00000
     14      -0.5811      0.00000
     15      -0.6818      0.00000
     16      -0.6487      0.00000

 k-point  19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.0790      0.00000
      2       0.0838      0.00000
      3       0.3557      0.00000
      4       0.0838      0.00000
      5      -0.0583      0.00000
      6      -0.1628      0.00000
      7      -1.0276      0.00000
      8      -0.5068      0.00000
      9       1.0234      0.00000
     10      -0.1174      0.00000
     11       0.0091      0.00000
     12       1.6536      0.00000
     13      -0.5660      0.00000
     14      -0.1652      0.00000
     15      -0.4593      0.00000
     16      -1.1194      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      -0.0298      0.00000
      2       0.4770      0.00000
      3      -0.4743      0.00000
      4      -0.0584      0.00000
      5       0.0215      0.00000
      6       0.0067      0.00000
      7       0.6576      0.00000
      8      -0.1611      0.00000
      9      -0.1823      0.00000
     10      -0.2005      0.00000
     11      -0.3522      0.00000
     12       0.3428      0.00000
     13      -0.5548      0.00000
     14       0.3139      0.00000
     15       0.4166      0.00000
     16       0.1994      0.00000

 k-point  22 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.1132      0.00000
      2      -0.4946      0.00000
      3      -0.2055      0.00000
      4       0.5232      0.00000
      5       0.0210      0.00000
      6       0.0519      0.00000
      7       0.8193      0.00000
      8       0.5169      0.00000
      9      -0.3872      0.00000
     10      -0.6794      0.00000
     11       0.4871      0.00000
     12      -1.7091      0.00000
     13      -0.2709      0.00000
     14       0.5521      0.00000
     15       0.8205      0.00000
     16      -0.2166      0.00000

 k-point  23 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.2051      0.00000
      2      -0.4868      0.00000
      3      -0.3141      0.00000
      4       0.4429      0.00000
      5      -0.0006      0.00000
      6       0.0636      0.00000
      7       1.0612      0.00000
      8       0.8384      0.00000
      9      -0.3763      0.00000
     10      -0.8874      0.00000
     11       0.7030      0.00000
     12      -2.1746      0.00000
     13      -0.5094      0.00000
     14       0.1502      0.00000
     15      -0.8816      0.00000
     16       1.5326      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      -0.6897      0.00000
      4       0.6898      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7      -0.0000      0.00000
      8      -0.7624      0.00000
      9       0.7622      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.5069      0.00000
     13       0.5068      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      -0.0346      0.00000
      2      -0.0228      0.00000
      3      -0.6767      0.00000
      4       0.6635      0.00000
      5       0.0188      0.00000
      6      -0.0043      0.00000
      7       0.2586      0.00000
      8      -0.7434      0.00000
      9       0.8317      0.00000
     10      -0.7055      0.00000
     11       0.2619      0.00000
     12      -0.9351      0.00000
     13       0.8039      0.00000
     14       0.4101      0.00000
     15      -0.0792      0.00000
     16      -0.7952      0.00000

 k-point  26 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
      1      -0.0768      0.00000
      2       0.0155      0.00000
      3      -0.1456      0.00000
      4      -0.0486      0.00000
      5       0.0535      0.00000
      6       0.0352      0.00000
      7       0.9692      0.00000
      8       0.3733      0.00000
      9      -0.8344      0.00000
     10      -0.2632      0.00000
     11       0.0736      0.00000
     12      -0.5571      0.00000
     13      -1.1069      0.00000
     14       0.6723      0.00000
     15       0.9496      0.00000
     16      -0.0166      0.00000

 k-point  27 :       0.1429   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.0344      0.00000
      2       0.0230      0.00000
      3       0.6768      0.00000
      4      -0.6634      0.00000
      5      -0.0186      0.00000
      6       0.0045      0.00000
      7      -0.2587      0.00000
      8       0.7432      0.00000
      9      -0.8318      0.00000
     10       0.7054      0.00000
     11      -0.2619      0.00000
     12       0.9351      0.00000
     13      -0.8040      0.00000
     14      -0.4102      0.00000
     15       0.0791      0.00000
     16       0.7952      0.00000

 k-point  28 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.1298      0.00000
      2      -0.2608      0.00000
      3      -0.6170      0.00000
      4       0.7434      0.00000
      5      -0.0285      0.00000
      6       0.0413      0.00000
      7       0.6255      0.00000
      8       1.1501      0.00000
      9      -0.8512      0.00000
     10      -0.9333      0.00000
     11      -1.7155      0.00000
     12       1.3380      0.00000
     13       0.4145      0.00000
     14       0.0021      0.00000
     15      -0.9547      0.00000
     16      -0.0106      0.00000

 k-point  29 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.1622      0.00000
      2      -0.3847      0.00000
      3      -0.2627      0.00000
      4       0.1163      0.00000
      5       0.0530      0.00000
      6       0.2265      0.00000
      7       1.1745      0.00000
      8      -0.7970      0.00000
      9       0.6529      0.00000
     10      -0.6059      0.00000
     11       0.6580      0.00000
     12      -1.6596      0.00000
     13      -1.1122      0.00000
     14       0.9346      0.00000
     15       0.9424      0.00000
     16      -0.3067      0.00000

 k-point  30 :       0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1296      0.00000
      2       0.2610      0.00000
      3       0.6172      0.00000
      4      -0.7433      0.00000
      5       0.0287      0.00000
      6      -0.0411      0.00000
      7      -0.6256      0.00000
      8      -1.1502      0.00000
      9       0.8511      0.00000
     10       0.9332      0.00000
     11       1.7155      0.00000
     12      -1.3381      0.00000
     13      -0.4146      0.00000
     14      -0.0021      0.00000
     15       0.9546      0.00000
     16       0.0106      0.00000

 k-point  31 :       0.0000   -0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.2105      0.00000
      2      -0.3206      0.00000
      3      -0.5860      0.00000
      4       0.0659      0.00000
      5      -0.0255      0.00000
      6       0.2769      0.00000
      7       1.3769      0.00000
      8       1.2270      0.00000
      9      -0.9997      0.00000
     10      -0.8346      0.00000
     11      -2.2969      0.00000
     12       1.6860      0.00000
     13      -0.6938      0.00000
     14       0.5099      0.00000
     15      -0.8888      0.00000
     16       1.4868      0.00000

 k-point  32 :       0.1429    0.0000   -0.4286
  band No.  band energies     occupation 
      1      -0.1727      0.00000
      2      -0.3921      0.00000
      3      -0.2678      0.00000
      4      -0.0934      0.00000
      5       0.0604      0.00000
      6       0.2291      0.00000
      7       1.2663      0.00000
      8      -0.6281      0.00000
      9       0.6738      0.00000
     10      -0.6729      0.00000
     11       0.4129      0.00000
     12      -1.6569      0.00000
     13      -0.6635      0.00000
     14       1.0655      0.00000
     15       0.8821      0.00000
     16      -0.7419      0.00000

 k-point  33 :      -0.5714   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.2103      0.00000
      2       0.3208      0.00000
      3       0.5861      0.00000
      4      -0.0658      0.00000
      5       0.0257      0.00000
      6      -0.2767      0.00000
      7      -1.3770      0.00000
      8      -1.2271      0.00000
      9       0.9995      0.00000
     10       0.8345      0.00000
     11       2.2969      0.00000
     12      -1.6861      0.00000
     13       0.6938      0.00000
     14      -0.5099      0.00000
     15       0.8888      0.00000
     16      -1.4868      0.00000

 k-point  34 :       0.0000   -0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.1892      0.00000
      2      -0.3179      0.00000
      3      -0.6230      0.00000
      4       0.4170      0.00000
      5       0.0155      0.00000
      6       0.2222      0.00000
      7       1.3642      0.00000
      8       0.9209      0.00000
      9      -1.0983      0.00000
     10      -0.6129      0.00000
     11      -2.2052      0.00000
     12       1.7967      0.00000
     13      -1.2250      0.00000
     14      -0.4931      0.00000
     15       1.0366      0.00000
     16       0.8562      0.00000

 k-point  35 :       0.1429    0.0000   -0.2857
  band No.  band energies     occupation 
      1      -0.0866      0.00000
      2      -0.4046      0.00000
      3      -0.1539      0.00000
      4       0.4339      0.00000
      5       0.0459      0.00000
      6       0.0010      0.00000
      7       0.6412      0.00000
      8      -0.4323      0.00000
      9       0.4065      0.00000
     10      -0.5307      0.00000
     11       0.3099      0.00000
     12      -1.2313      0.00000
     13      -0.0757      0.00000
     14       0.8731      0.00000
     15      -0.0441      0.00000
     16      -0.1191      0.00000

 k-point  36 :      -0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1890      0.00000
      2       0.3180      0.00000
      3       0.6232      0.00000
      4      -0.4169      0.00000
      5      -0.0153      0.00000
      6      -0.2221      0.00000
      7      -1.3643      0.00000
      8      -0.9210      0.00000
      9       1.0982      0.00000
     10       0.6128      0.00000
     11       2.2052      0.00000
     12      -1.7967      0.00000
     13       1.2249      0.00000
     14       0.4930      0.00000
     15      -1.0366      0.00000
     16      -0.8563      0.00000

 k-point  37 :       0.0000   -0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.1049      0.00000
      2       0.5274      0.00000
      3      -0.6572      0.00000
      4      -0.1063      0.00000
      5       0.0240      0.00000
      6       0.0886      0.00000
      7       1.3657      0.00000
      8       0.4429      0.00000
      9      -1.0795      0.00000
     10      -0.2413      0.00000
     11      -1.1667      0.00000
     12       1.2429      0.00000
     13      -1.8824      0.00000
     14       0.0907      0.00000
     15       1.5556      0.00000
     16       1.0359      0.00000

 k-point  38 :      -0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1047      0.00000
      2      -0.5273      0.00000
      3       0.6573      0.00000
      4       0.1065      0.00000
      5      -0.0238      0.00000
      6      -0.0885      0.00000
      7      -1.3658      0.00000
      8      -0.4430      0.00000
      9       1.0793      0.00000
     10       0.2412      0.00000
     11       1.1667      0.00000
     12      -1.2429      0.00000
     13       1.8823      0.00000
     14      -0.0907      0.00000
     15      -1.5557      0.00000
     16      -1.0359      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      -0.7154      0.00000
      4       0.7155      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7      -0.0000      0.00000
      8       0.5711      0.00000
      9      -0.5712      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.6333      0.00000
     14       0.6332      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      -0.0404      0.00000
      2      -0.1336      0.00000
      3      -0.7005      0.00000
      4       0.7596      0.00000
      5      -0.0074      0.00000
      6       0.0378      0.00000
      7       0.1346      0.00000
      8       0.8112      0.00000
      9      -0.5773      0.00000
     10      -1.8197      0.00000
     11       1.3648      0.00000
     12      -0.3141      0.00000
     13       1.0691      0.00000
     14      -0.5719      0.00000
     15      -0.6073      0.00000
     16      -0.1967      0.00000

 k-point  41 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.0749      0.00000
      2      -0.1016      0.00000
      3      -0.1289      0.00000
      4      -0.1617      0.00000
      5       0.0254      0.00000
      6       0.2066      0.00000
      7       0.9812      0.00000
      8      -0.8455      0.00000
      9       0.2634      0.00000
     10      -0.1084      0.00000
     11       0.1972      0.00000
     12      -0.8072      0.00000
     13      -1.1072      0.00000
     14       0.6572      0.00000
     15       0.8725      0.00000
     16       0.8718      0.00000

 k-point  42 :       0.1429   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.0402      0.00000
      2       0.1337      0.00000
      3       0.7007      0.00000
      4      -0.7595      0.00000
      5       0.0076      0.00000
      6      -0.0376      0.00000
      7      -0.1346      0.00000
      8      -0.8114      0.00000
      9       0.5772      0.00000
     10       1.8197      0.00000
     11      -1.3648      0.00000
     12       0.3141      0.00000
     13      -1.0692      0.00000
     14       0.5718      0.00000
     15       0.6072      0.00000
     16       0.1967      0.00000

 k-point  43 :       0.0000   -0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.1376      0.00000
      2      -0.3601      0.00000
      3      -0.6643      0.00000
      4       0.4680      0.00000
      5       0.0045      0.00000
      6       0.1127      0.00000
      7       0.9383      0.00000
      8       0.9704      0.00000
      9      -0.7315      0.00000
     10      -1.9122      0.00000
     11       0.2568      0.00000
     12      -0.1691      0.00000
     13       1.7079      0.00000
     14      -0.3471      0.00000
     15      -1.1001      0.00000
     16       0.5257      0.00000

 k-point  44 :       0.2857    0.0000   -0.4286
  band No.  band energies     occupation 
      1      -0.0810      0.00000
      2      -0.1391      0.00000
      3      -0.1343      0.00000
      4      -0.2013      0.00000
      5       0.0325      0.00000
      6       0.0938      0.00000
      7       1.1610      0.00000
      8      -0.7922      0.00000
      9       0.2699      0.00000
     10      -0.1439      0.00000
     11       0.2849      0.00000
     12      -1.0177      0.00000
     13      -1.0273      0.00000
     14       0.8824      0.00000
     15       0.6658      0.00000
     16       0.5818      0.00000

 k-point  45 :      -0.7143   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.1374      0.00000
      2       0.3602      0.00000
      3       0.6645      0.00000
      4      -0.4678      0.00000
      5      -0.0042      0.00000
      6      -0.1126      0.00000
      7      -0.9383      0.00000
      8      -0.9705      0.00000
      9       0.7314      0.00000
     10       1.9121      0.00000
     11      -0.2569      0.00000
     12       0.1690      0.00000
     13      -1.7079      0.00000
     14       0.3470      0.00000
     15       1.1000      0.00000
     16      -0.5258      0.00000

 k-point  46 :       0.0000   -0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.2065      0.00000
      2      -0.4126      0.00000
      3      -0.6430      0.00000
      4      -0.1038      0.00000
      5       0.0275      0.00000
      6       0.5904      0.00000
      7       1.6735      0.00000
      8       0.7162      0.00000
      9      -0.9477      0.00000
     10      -1.5343      0.00000
     11      -0.6877      0.00000
     12      -1.5659      0.00000
     13       2.1810      0.00000
     14      -1.0821      0.00000
     15       1.6155      0.00000
     16       1.9841      0.00000

 k-point  47 :      -0.5714   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.2063      0.00000
      2       0.4128      0.00000
      3       0.6431      0.00000
      4       0.1039      0.00000
      5      -0.0273      0.00000
      6      -0.5902      0.00000
      7      -1.6735      0.00000
      8      -0.7162      0.00000
      9       0.9476      0.00000
     10       1.5343      0.00000
     11       0.6876      0.00000
     12       1.5659      0.00000
     13      -2.1811      0.00000
     14       1.0821      0.00000
     15      -1.6155      0.00000
     16      -1.9842      0.00000

 k-point  48 :       0.0000    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2       0.0001      0.00000
      3      -0.7503      0.00000
      4       0.7505      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7      -0.0000      0.00000
      8       0.4460      0.00000
      9      -0.4462      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0001      0.00000
     13      -1.1087      0.00000
     14       1.1086      0.00000
     15      -0.0001      0.00000
     16      -0.1376      0.00000

 k-point  49 :       0.0000   -0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0424      0.00000
      2      -0.1618      0.00000
      3      -0.7385      0.00000
      4       0.7309      0.00000
      5       0.0125      0.00000
      6       0.0290      0.00000
      7       0.2082      0.00000
      8       0.7581      0.00000
      9      -0.5099      0.00000
     10      -1.7555      0.00000
     11       1.3061      0.00000
     12       0.3853      0.00000
     13       1.7075      0.00000
     14      -2.0706      0.00000
     15      -1.2736      0.00000
     16       1.5204      0.00000

 k-point  50 :      -0.8571   -0.4286   -0.4286
  band No.  band energies     occupation 
      1       0.0422      0.00000
      2       0.1619      0.00000
      3       0.7386      0.00000
      4      -0.7307      0.00000
      5      -0.0123      0.00000
      6      -0.0288      0.00000
      7      -0.2082      0.00000
      8      -0.7582      0.00000
      9       0.5098      0.00000
     10       1.7555      0.00000
     11      -1.3062      0.00000
     12      -0.3854      0.00000
     13      -1.7075      0.00000
     14       2.0705      0.00000
     15       1.2735      0.00000
     16      -1.5205      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      -0.1539      0.00000
      2      -0.2362      0.00000
      3      -0.3645      0.00000
      4       0.0520      0.00000
      5       0.1072      0.00000
      6       0.1774      0.00000
      7       1.5811      0.00000
      8       0.4946      0.00000
      9      -1.2388      0.00000
     10      -0.0043      0.00000
     11      -0.0133      0.00000
     12      -2.2565      0.00000
     13       0.5774      0.00000
     14      -0.4801      0.00000
     15       1.8167      0.00000
     16       1.8334      0.00000

 k-point  54 :       0.1429   -0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0955      0.00000
      2      -0.1818      0.00000
      3      -0.4163      0.00000
      4       0.2899      0.00000
      5      -0.0250      0.00000
      6       0.1392      0.00000
      7       0.6599      0.00000
      8       0.2859      0.00000
      9      -0.2995      0.00000
     10      -0.6632      0.00000
     11      -0.9003      0.00000
     12       0.6402      0.00000
     13       0.5321      0.00000
     14      -0.2686      0.00000
     15       0.4557      0.00000
     16      -0.9176      0.00000

 k-point  55 :       0.2857    0.1429   -0.4286
  band No.  band energies     occupation 
      1      -0.0800      0.00000
      2      -0.2788      0.00000
      3       0.0514      0.00000
      4      -0.2094      0.00000
      5       0.0231      0.00000
      6       0.1949      0.00000
      7       1.0443      0.00000
      8      -1.3525      0.00000
      9       0.8698      0.00000
     10      -0.8166      0.00000
     11       1.3199      0.00000
     12      -0.7483      0.00000
     13      -1.6897      0.00000
     14       0.3810      0.00000
     15       1.0849      0.00000
     16       1.1271      0.00000

 k-point  56 :       0.1429   -0.5714   -0.1429
  band No.  band energies     occupation 
      1      -0.1705      0.00000
      2      -0.2464      0.00000
      3      -0.5695      0.00000
      4      -0.1385      0.00000
      5       0.1012      0.00000
      6       0.3516      0.00000
      7       1.4912      0.00000
      8       0.6335      0.00000
      9      -0.9839      0.00000
     10      -0.3140      0.00000
     11      -0.7314      0.00000
     12      -0.9832      0.00000
     13       0.0837      0.00000
     14       0.5810      0.00000
     15       0.6817      0.00000
     16       0.6486      0.00000

 k-point  57 :      -0.7143   -0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.0953      0.00000
      2       0.1819      0.00000
      3       0.4164      0.00000
      4      -0.2897      0.00000
      5       0.0252      0.00000
      6      -0.1391      0.00000
      7      -0.6600      0.00000
      8      -0.2860      0.00000
      9       0.2993      0.00000
     10       0.6631      0.00000
     11       0.9003      0.00000
     12      -0.6403      0.00000
     13      -0.5322      0.00000
     14       0.2685      0.00000
     15      -0.4558      0.00000
     16       0.9175      0.00000

 k-point  58 :       0.5714    0.7143    0.4286
  band No.  band energies     occupation 
      1       0.0798      0.00000
      2       0.2790      0.00000
      3      -0.0512      0.00000
      4       0.2096      0.00000
      5      -0.0230      0.00000
      6      -0.1948      0.00000
      7      -1.0443      0.00000
      8       1.3525      0.00000
      9      -0.8699      0.00000
     10       0.8166      0.00000
     11      -1.3200      0.00000
     12       0.7483      0.00000
     13       1.6897      0.00000
     14      -0.3810      0.00000
     15      -1.0850      0.00000
     16      -1.1272      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      -0.0001      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      -0.0001      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      -0.0000      0.00000

 k-point  61 :       0.2857   -0.5714   -0.1429
  band No.  band energies     occupation 
      1      -0.0792      0.00000
      2      -0.0837      0.00000
      3      -0.3555      0.00000
      4      -0.0836      0.00000
      5       0.0584      0.00000
      6       0.1630      0.00000
      7       1.0275      0.00000
      8       0.5067      0.00000
      9      -1.0235      0.00000
     10       0.1173      0.00000
     11      -0.0091      0.00000
     12      -1.6536      0.00000
     13       0.5660      0.00000
     14       0.1651      0.00000
     15       0.4592      0.00000
     16       1.1193      0.00000

 k-point  62 :       0.1429   -0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.0969      0.00000
      2      -0.1858      0.00000
      3      -0.5681      0.00000
      4       0.3008      0.00000
      5       0.0036      0.00000
      6       0.0246      0.00000
      7       0.9106      0.00000
      8       0.9199      0.00000
      9      -0.9898      0.00000
     10      -1.4157      0.00000
     11       0.3871      0.00000
     12      -0.5204      0.00000
     13       1.3664      0.00000
     14      -0.2295      0.00000
     15      -0.5293      0.00000
     16       0.8697      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      -0.0001      0.00000

 k-point  64 :      -0.7143   -0.2857   -0.4286
  band No.  band energies     occupation 
      1       0.0967      0.00000
      2       0.1860      0.00000
      3       0.5682      0.00000
      4      -0.3007      0.00000
      5      -0.0034      0.00000
      6      -0.0244      0.00000
      7      -0.9107      0.00000
      8      -0.9200      0.00000
      9       0.9897      0.00000
     10       1.4157      0.00000
     11      -0.3872      0.00000
     12       0.5204      0.00000
     13      -1.3664      0.00000
     14       0.2294      0.00000
     15       0.5292      0.00000
     16      -0.8698      0.00000


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


    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0324: real time      0.0324
    STRESS:  cpu time      0.5004: real time      0.5004
    FORCOR:  cpu time      0.0327: real time      0.0327
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0321: real time      0.0321
    STRESS:  cpu time      0.5010: real time      0.5011
    FORCOR:  cpu time      0.0329: real time      0.0329
    OFIELD:  cpu time      0.0002: real time      0.0001
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0322: real time      0.0322
    STRESS:  cpu time      0.5005: real time      0.5005
    FORCOR:  cpu time      0.0330: real time      0.0330
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0322: real time      0.0322
    STRESS:  cpu time      0.4984: real time      0.4985
    FORCOR:  cpu time      0.0329: real time      0.0329
    OFIELD:  cpu time      0.0002: real time      0.0002

 INTERNAL STRAIN TENSOR  FOR ION    2  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
    -0.00664  0.00000  0.00000
     0.00000 -0.01135  4.69859
     0.00000  4.69859 -0.01135


 POSITION                   FORCE-CONSTANT FOR ION    2 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      1.36250      1.36250      1.36250         5.331724     -0.000000     -0.000000
      0.00000      0.00000      0.00000        -5.331724      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


 BORN EFFECTIVE CHARGE FOR ION    2 DIRECTION 1 :   2.045   0.000   0.000
                   rigid augmentation           :  -8.046   0.000   0.000
                   ionic contribution           :  12.000   0.000   0.000
                   Berry contribution           :  -1.909  -0.000  -0.000


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


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


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 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)
 ------------------------------------------------------
           6.132580     0.000000     0.000000
           0.000000     6.132580    -0.000000
           0.000000    -0.000000     6.132580
 ------------------------------------------------------


 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    -1.75590    -0.00000
  y     0.00000    -0.00000    -0.00000     0.00000    -0.00000    -1.75590
  z    -0.00000    -0.00000    -0.00000    -1.75590    -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    -0.69515    -0.00000
  y     0.00000    -0.00000    -0.00000     0.00000    -0.00000    -0.69515
  z    -0.00000    -0.00000    -0.00000    -0.69515    -0.00000     0.00000
 
 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
 ---------------------------------------------------------------------------------
 ion    1
    1    -2.06276    -0.00000     0.00000
    2    -0.00000    -2.06276     0.00000
    3     0.00000     0.00000    -2.06276
 ion    2
    1     2.06276     0.00000    -0.00000
    2     0.00000     2.06276    -0.00000
    3    -0.00000    -0.00000     2.06276

 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    -4.70714    -0.00000
  y     0.00000    -0.00000    -0.00000     0.00000    -0.00000    -4.70714
  z    -0.00000    -0.00000     0.00000    -4.70714    -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     4.69859     0.00000
  y    -0.00000    -0.00000     0.00000    -0.00000     0.00000     4.69859
  z     0.00000     0.00000     0.00000     4.69859     0.00000    -0.00000


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


 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z          2X          2Y          2Z 
  1X    -5.334083   -0.000000   -0.000000    5.334083    0.000000    0.000000
  1Y    -0.000000   -5.334083    0.000000    0.000000    5.334083   -0.000000
  1Z     0.000000    0.000000   -5.334083   -0.000000   -0.000000    5.334083
  2X     5.331724    0.000000   -0.000000   -5.331724   -0.000000    0.000000
  2Y     0.000000    5.331724   -0.000000   -0.000000   -5.331724    0.000000
  2Z    -0.000000   -0.000000    5.331724    0.000000    0.000000   -5.331724
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =    7.783505 THz    48.905207 2PiTHz  259.629793 cm-1    32.189977 meV
             X         Y         Z           dx          dy          dz
      1.362500  1.362500  1.362500     0.819187   -0.000000   -0.000000  
      0.000000  0.000000  0.000000    -0.573527    0.000000    0.000000  
 
   2 f  =    7.783505 THz    48.905207 2PiTHz  259.629793 cm-1    32.189977 meV
             X         Y         Z           dx          dy          dz
      1.362500  1.362500  1.362500    -0.000000   -0.446279    0.686951  
      0.000000  0.000000  0.000000     0.000000    0.312448   -0.480946  
 
   3 f  =    7.783505 THz    48.905207 2PiTHz  259.629793 cm-1    32.189977 meV
             X         Y         Z           dx          dy          dz
      1.362500  1.362500  1.362500    -0.000000   -0.686951   -0.446279  
      0.000000  0.000000  0.000000     0.000000    0.480946    0.312448  
 
   4 f/i=    0.000809 THz     0.005081 2PiTHz    0.026975 cm-1     0.003345 meV
             X         Y         Z           dx          dy          dz
      1.362500  1.362500  1.362500     0.000000   -0.488819    0.299982  
      0.000000  0.000000  0.000000     0.000000   -0.698196    0.428473  
 
   5 f/i=    0.000809 THz     0.005081 2PiTHz    0.026975 cm-1     0.003345 meV
             X         Y         Z           dx          dy          dz
      1.362500  1.362500  1.362500     0.000000   -0.299982   -0.488819  
      0.000000  0.000000  0.000000     0.000000   -0.428473   -0.698196  
 
   6 f/i=    0.000809 THz     0.005081 2PiTHz    0.026975 cm-1     0.003345 meV
             X         Y         Z           dx          dy          dz
      1.362500  1.362500  1.362500    -0.573527   -0.000000    0.000000  
      0.000000  0.000000  0.000000    -0.819187   -0.000000    0.000000  
 


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




 MACROSCOPIC STATIC DIELECTRIC TENSOR IONIC CONTRIBUTION
 ------------------------------------------------------
           3.567562     0.000000    -0.000000
           0.000000     3.567562    -0.000000
          -0.000000    -0.000000     3.567562
 ------------------------------------------------------


 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   -164.1885      0.0000      0.0000
 YZ           0.0000      0.0000      0.0000      0.0000   -164.1885     -0.0000
 ZX           0.0000      0.0000     -0.0000      0.0000     -0.0000   -164.1885
 --------------------------------------------------------------------------------


 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     0.72016     0.00000
  y    -0.00000    -0.00000     0.00000    -0.00000     0.00000     0.72016
  z     0.00000     0.00000     0.00000     0.72016     0.00000    -0.00000


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


     LOOP+:  cpu time    164.3443: real time    164.4742
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    45039. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       7205. kBytes
   fftplans                                :       1985. kBytes
   grid                                    :       4190. kBytes
   one-center                              :         31. kBytes
   wavefun                                 :       1628. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      164.797
                            User time (sec):      164.342
                          System time (sec):        0.455
                         Elapsed time (sec):      165.483
  
                   Maximum memory used (kb):      238584.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       125048
                          Major page faults:          207
                 Voluntary context switches:         1890
