 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 2.38   2 2.38   2 2.38   2 2.38
   2  0.000  0.000  0.000-   1 2.38   1 2.38   1 2.38   1 2.38
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.5045000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7522500000,   2.7522500000)
 A2 = (   2.7522500000,   0.0000000000,   2.7522500000)
 A3 = (   2.7522500000,   2.7522500000,   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 :      41.6959

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.752250000  2.752250000    -0.181669543  0.181669543  0.181669543
     2.752250000  0.000000000  2.752250000     0.181669543 -0.181669543  0.181669543
     2.752250000  2.752250000  0.000000000     0.181669543  0.181669543 -0.181669543

  length of vectors
     3.892269277  3.892269277  3.892269277     0.314660879  0.314660879  0.314660879

  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)
    -0.025952792  0.025952792  0.025952792     0.142857143 -0.000000000 -0.000000000
     0.025952792 -0.025952792  0.025952792    -0.000000000  0.142857143  0.000000000
     0.025952792  0.025952792 -0.025952792     0.000000000  0.000000000  0.142857143

  Length of vectors
     0.044951554  0.044951554  0.044951554

  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
 -0.025953  0.025953  0.025953      8.000000
 -0.051906  0.051906  0.051906      8.000000
 -0.077858  0.077858  0.077858      8.000000
  0.000000  0.000000  0.051906      6.000000
 -0.025953  0.025953  0.077858     24.000000
 -0.051906  0.051906  0.103811     24.000000
  0.103811 -0.103811 -0.051906     24.000000
  0.077858 -0.077858 -0.025953     24.000000
  0.051906 -0.051906  0.000000     12.000000
  0.000000  0.000000  0.103811      6.000000
 -0.025953  0.025953  0.129764     24.000000
  0.129764 -0.129764 -0.025953     24.000000
  0.103811 -0.103811  0.000000     12.000000
  0.000000  0.000000  0.155717      6.000000
  0.155717 -0.155717  0.000000     12.000000
  0.000000  0.051906  0.103811     24.000000
  0.155717 -0.103811 -0.051906     48.000000
  0.181670 -0.129764 -0.025953     24.000000
  0.155717 -0.103811  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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 -0.428571  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=  20598
   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  12.81, 12.81, 12.81 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.63, 25.63, 25.63 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.   7.44  7.44  7.44*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=  -0.346E-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.               =      20.85       140.69
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.237279  2.338119 20.828620  1.530860
  Thomas-Fermi vector in A             =   2.371853
 
 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 :       41.70
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.752250000  2.752250000    -0.181669543  0.181669543  0.181669543
     2.752250000  0.000000000  2.752250000     0.181669543 -0.181669543  0.181669543
     2.752250000  2.752250000  0.000000000     0.181669543  0.181669543 -0.181669543

  length of vectors
     3.892269277  3.892269277  3.892269277     0.314660879  0.314660879  0.314660879


 
 k-points in units of 2pi/SCALE and weight: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.003
  -0.02595279  0.02595279  0.02595279       0.023
  -0.05190558  0.05190558  0.05190558       0.023
  -0.07785838  0.07785838  0.07785838       0.023
   0.00000000  0.00000000  0.05190558       0.017
  -0.02595279  0.02595279  0.07785838       0.070
  -0.05190558  0.05190558  0.10381117       0.070
   0.10381117 -0.10381117 -0.05190558       0.070
   0.07785838 -0.07785838 -0.02595279       0.070
   0.05190558 -0.05190558  0.00000000       0.035
   0.00000000  0.00000000  0.10381117       0.017
  -0.02595279  0.02595279  0.12976396       0.070
   0.12976396 -0.12976396 -0.02595279       0.070
   0.10381117 -0.10381117  0.00000000       0.035
   0.00000000  0.00000000  0.15571675       0.017
   0.15571675 -0.15571675  0.00000000       0.035
   0.00000000  0.05190558  0.10381117       0.070
   0.15571675 -0.10381117 -0.05190558       0.140
   0.18166954 -0.12976396 -0.02595279       0.070
   0.15571675 -0.10381117  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):
   1.37612500  1.37612500  1.37612500
   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:    1230
 k-point     3 :   0.2857 0.0000 0.0000  plane waves:    1221
 k-point     4 :   0.4286 0.0000 0.0000  plane waves:    1215
 k-point     5 :   0.1429 0.1429 0.0000  plane waves:    1231
 k-point     6 :   0.2857 0.1429 0.0000  plane waves:    1233
 k-point     7 :   0.4286 0.1429 0.0000  plane waves:    1221
 k-point     8 :  -0.4286 0.1429 0.0000  plane waves:    1217
 k-point     9 :  -0.2857 0.1429 0.0000  plane waves:    1217
 k-point    10 :  -0.1429 0.1429 0.0000  plane waves:    1239
 k-point    11 :   0.2857 0.2857 0.0000  plane waves:    1238
 k-point    12 :   0.4286 0.2857 0.0000  plane waves:    1225
 k-point    13 :  -0.4286 0.2857 0.0000  plane waves:    1223
 k-point    14 :  -0.2857 0.2857 0.0000  plane waves:    1212
 k-point    15 :   0.4286 0.4286 0.0000  plane waves:    1222
 k-point    16 :  -0.4286 0.4286 0.0000  plane waves:    1226
 k-point    17 :   0.4286 0.2857 0.1429  plane waves:    1224
 k-point    18 :  -0.4286 0.2857 0.1429  plane waves:    1220
 k-point    19 :  -0.4286 0.4286 0.1429  plane waves:    1208
 k-point    20 :  -0.2857 0.4286 0.1429  plane waves:    1211

 maximum and minimum number of plane-waves per node :      1243     1208

 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         4956 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.511
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0010: real time      0.0035


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




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


    POTLOK:  cpu time      0.0382: real time      0.0425
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.3810: real time      0.4164
       DOS:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.5504: real time      0.5903

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.8881968E+02  (-0.9066408E+03)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.80033262
  Ewald energy   TEWEN  =     -1230.50747869
  -Hartree energ DENC   =      -703.57790413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.11678135
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00075854
  eigenvalues    EBANDS =        34.70988324
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        88.81968378 eV

  energy without entropy =       88.82044232  energy(sigma->0) =       88.82006305


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




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


     EDDAV:  cpu time      0.4294: real time      0.4295
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4297: real time      0.4297

 eigenvalue-minimisations  :   760
 total energy-change (2. order) :-0.9031158E+02  (-0.8425348E+02)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.80033262
  Ewald energy   TEWEN  =     -1230.50747869
  -Hartree energ DENC   =      -703.57790413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.11678135
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -55.60245298
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49189389 eV

  energy without entropy =       -1.49189389  energy(sigma->0) =       -1.49189389


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




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


     EDDAV:  cpu time      0.4299: real time      0.4300
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.4301: real time      0.4302

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.5719679E+01  (-0.5702637E+01)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.80033262
  Ewald energy   TEWEN  =     -1230.50747869
  -Hartree energ DENC   =      -703.57790413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.11678135
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -61.32213230
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.21157322 eV

  energy without entropy =       -7.21157322  energy(sigma->0) =       -7.21157322


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




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


     EDDAV:  cpu time      0.4511: real time      0.4512
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.4513: real time      0.4514

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.6029644E-01  (-0.6028553E-01)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.80033262
  Ewald energy   TEWEN  =     -1230.50747869
  -Hartree energ DENC   =      -703.57790413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.11678135
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -61.38242873
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.27186965 eV

  energy without entropy =       -7.27186965  energy(sigma->0) =       -7.27186965


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




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


     EDDAV:  cpu time      0.4251: real time      0.4252
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0395: real time      0.0395
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      0.4665: real time      0.4667

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.7648529E-03  (-0.7648482E-03)
 number of electron      17.9999994 magnetization 
 augmentation part        7.1426261 magnetization 

 Broyden mixing:
  rms(total) = 0.62164E+00    rms(broyden)= 0.62164E+00
  rms(prec ) = 0.12140E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.80033262
  Ewald energy   TEWEN  =     -1230.50747869
  -Hartree energ DENC   =      -703.57790413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.11678135
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -61.38319359
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.27263450 eV

  energy without entropy =       -7.27263450  energy(sigma->0) =       -7.27263450


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




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


    POTLOK:  cpu time      0.0349: real time      0.0350
    SETDIJ:  cpu time      0.1305: real time      0.1305
     EDDAV:  cpu time      0.4938: real time      0.4938
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0397: real time      0.0397
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      0.7010: real time      0.7011

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.4105239E+00  (-0.7334274E-01)
 number of electron      17.9999994 magnetization 
 augmentation part        7.2523864 magnetization 

 Broyden mixing:
  rms(total) = 0.49133E+00    rms(broyden)= 0.49133E+00
  rms(prec ) = 0.59680E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8416
  1.8416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.80033262
  Ewald energy   TEWEN  =     -1230.50747869
  -Hartree energ DENC   =      -697.29138084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.13140538
  PAW double counting   =      1788.79088947    -1960.70273520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -69.73677355
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.86211061 eV

  energy without entropy =       -6.86211061  energy(sigma->0) =       -6.86211061


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




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


    POTLOK:  cpu time      0.0369: real time      0.0369
    SETDIJ:  cpu time      0.1308: real time      0.1308
     EDDAV:  cpu time      0.4309: real time      0.4309
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0371: real time      0.0371
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      0.6376: real time      0.6377

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.1821725E-01  (-0.2371534E-01)
 number of electron      17.9999994 magnetization 
 augmentation part        7.2376300 magnetization 

 Broyden mixing:
  rms(total) = 0.25243E+00    rms(broyden)= 0.25243E+00
  rms(prec ) = 0.28747E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7152
  0.9473  2.4832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.80033262
  Ewald energy   TEWEN  =     -1230.50747869
  -Hartree energ DENC   =      -698.38016382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.32021812
  PAW double counting   =      1939.54206130    -2113.44681230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -66.82568078
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84389337 eV

  energy without entropy =       -6.84389337  energy(sigma->0) =       -6.84389337


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




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


    POTLOK:  cpu time      0.0329: real time      0.0330
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.4214: real time      0.4215
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0370: real time      0.0370
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      0.6240: real time      0.6241

 eigenvalue-minimisations  :   760
 total energy-change (2. order) : 0.7206757E-03  (-0.4787829E-03)
 number of electron      17.9999994 magnetization 
 augmentation part        7.2375152 magnetization 

 Broyden mixing:
  rms(total) = 0.64576E-01    rms(broyden)= 0.64576E-01
  rms(prec ) = 0.80048E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5289
  2.4038  0.9667  1.2161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.80033262
  Ewald energy   TEWEN  =     -1230.50747869
  -Hartree energ DENC   =      -697.64545776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.34169742
  PAW double counting   =      2068.42221870    -2242.94607887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -66.96203629
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84317269 eV

  energy without entropy =       -6.84317269  energy(sigma->0) =       -6.84317269


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




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


    POTLOK:  cpu time      0.0320: real time      0.0321
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.4235: real time      0.4236
       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      0.6250: real time      0.6251

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.3082945E-03  (-0.1099389E-03)
 number of electron      17.9999994 magnetization 
 augmentation part        7.2370640 magnetization 

 Broyden mixing:
  rms(total) = 0.10831E-01    rms(broyden)= 0.10831E-01
  rms(prec ) = 0.15253E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8325
  2.5531  2.5531  0.9775  1.2463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.80033262
  Ewald energy   TEWEN  =     -1230.50747869
  -Hartree energ DENC   =      -697.36295082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.34556654
  PAW double counting   =      2115.65874637    -2290.39438646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -67.03694073
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84348099 eV

  energy without entropy =       -6.84348099  energy(sigma->0) =       -6.84348099


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




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


    POTLOK:  cpu time      0.0319: real time      0.0320
    SETDIJ:  cpu time      0.1306: real time      0.1306
     EDDAV:  cpu time      0.4442: real time      0.4443
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0369: real time      0.0369
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      0.6458: real time      0.6459

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.1783785E-03  (-0.1994357E-04)
 number of electron      17.9999994 magnetization 
 augmentation part        7.2378093 magnetization 

 Broyden mixing:
  rms(total) = 0.59892E-02    rms(broyden)= 0.59892E-02
  rms(prec ) = 0.70004E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7047
  2.6530  2.6133  1.2477  0.9405  1.0689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.80033262
  Ewald energy   TEWEN  =     -1230.50747869
  -Hartree energ DENC   =      -697.40149554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.34489281
  PAW double counting   =      2102.46538282    -2277.14990772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -67.04901585
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84365936 eV

  energy without entropy =       -6.84365936  energy(sigma->0) =       -6.84365936


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




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


    POTLOK:  cpu time      0.0321: real time      0.0322
    SETDIJ:  cpu time      0.1307: real time      0.1307
     EDDAV:  cpu time      0.4158: real time      0.4159
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0393: real time      0.0393
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      0.6201: real time      0.6202

 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.3943119E-05  (-0.4050364E-05)
 number of electron      17.9999994 magnetization 
 augmentation part        7.2372125 magnetization 

 Broyden mixing:
  rms(total) = 0.52176E-03    rms(broyden)= 0.52174E-03
  rms(prec ) = 0.10689E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5763
  2.7006  2.5933  1.3038  1.1137  0.9800  0.7665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.80033262
  Ewald energy   TEWEN  =     -1230.50747869
  -Hartree energ DENC   =      -697.43208505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.34825318
  PAW double counting   =      2106.75252757    -2281.47853242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -66.98030281
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84365542 eV

  energy without entropy =       -6.84365542  energy(sigma->0) =       -6.84365542


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




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


    POTLOK:  cpu time      0.0363: real time      0.0364
    SETDIJ:  cpu time      0.1311: real time      0.1311
     EDDAV:  cpu time      0.4393: real time      0.4393
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0365: real time      0.0365
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      0.6455: real time      0.6456

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.1193578E-05  (-0.3947557E-06)
 number of electron      17.9999994 magnetization 
 augmentation part        7.2372938 magnetization 

 Broyden mixing:
  rms(total) = 0.38831E-03    rms(broyden)= 0.38831E-03
  rms(prec ) = 0.68328E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7496
  3.0191  2.5685  2.5685  1.2739  0.9388  0.9388  0.9398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.80033262
  Ewald energy   TEWEN  =     -1230.50747869
  -Hartree energ DENC   =      -697.43949996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.34875678
  PAW double counting   =      2106.66147287    -2281.38292110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -66.97794931
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84365661 eV

  energy without entropy =       -6.84365661  energy(sigma->0) =       -6.84365661


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




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


    POTLOK:  cpu time      0.0309: real time      0.0310
    SETDIJ:  cpu time      0.1299: real time      0.1299
     EDDAV:  cpu time      0.3709: real time      0.3710
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.5319: real time      0.5320

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.8570578E-07  (-0.6828312E-07)
 number of electron      17.9999994 magnetization 
 augmentation part        7.2372938 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.80033262
  Ewald energy   TEWEN  =     -1230.50747869
  -Hartree energ DENC   =      -697.44371444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.34875498
  PAW double counting   =      2106.87566091    -2281.59700625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -66.97383601
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.84365670 eV

  energy without entropy =       -6.84365670  energy(sigma->0) =       -6.84365670


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




 average (electrostatic) potential at core
  the test charge radii are     0.9698  0.9521
  (the norm of the test charge is              1.0000)
       1 -88.9574       2 -36.6364
 
 
 
 E-fermi :   1.8539     XC(G=0):  -9.3720     alpha+bet : -7.6237

 val. band max:        1.6087287016   @ k =   0.0000   0.0000   0.0000
 cond. band min:       3.4841577748   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.8754290732
 Fermi energy:         1.8538575278

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1619      2.00000
      2      -4.5280      2.00000
      3      -4.5280      2.00000
      4      -4.5280      2.00000
      5      -4.0932      2.00000
      6      -4.0932      2.00000
      7       1.6087      2.00000
      8       1.6087      2.00000
      9       1.6087      2.00000
     10       3.4842      0.00000
     11       8.0352      0.00000
     12       8.0352      0.00000
     13       8.0352      0.00000
     14      13.1707      0.00000
     15      13.3033      0.00000
     16      13.3033      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0252      2.00000
      2      -4.5194      2.00000
      3      -4.5042      2.00000
      4      -4.5042      2.00000
      5      -4.0946      2.00000
      6      -4.0946      2.00000
      7       0.2968      2.00000
      8       1.4390      2.00000
      9       1.4390      2.00000
     10       4.4520      0.00000
     11       7.9125      0.00000
     12       8.3305      0.00000
     13       8.3305      0.00000
     14      12.6435      0.00000
     15      12.6435      0.00000
     16      14.0686      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6887      2.00000
      2      -4.4573      2.00000
      3      -4.4573      2.00000
      4      -4.4267      2.00000
      5      -4.0884      2.00000
      6      -4.0884      2.00000
      7      -1.5412      2.00000
      8       1.0983      2.00000
      9       1.0983      2.00000
     10       4.9346      0.00000
     11       8.6606      0.00000
     12       8.6606      0.00000
     13       8.7542      0.00000
     14      12.7116      0.00000
     15      12.7116      0.00000
     16      13.4730      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3813      2.00000
      2      -4.4291      2.00000
      3      -4.4291      2.00000
      4      -4.0875      2.00000
      5      -4.0707      2.00000
      6      -4.0707      2.00000
      7      -2.9966      2.00000
      8       0.8540      2.00000
      9       0.8540      2.00000
     10       4.8310      0.00000
     11       8.5861      0.00000
     12       8.5861      0.00000
     13      10.0619      0.00000
     14      13.3820      0.00000
     15      14.2671      0.00000
     16      14.2671      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9796      2.00000
      2      -4.5430      2.00000
      3      -4.4827      2.00000
      4      -4.4827      2.00000
      5      -4.1106      2.00000
      6      -4.0810      2.00000
      7       0.3373      2.00000
      8       1.1422      2.00000
      9       1.1422      2.00000
     10       4.8885      0.00000
     11       7.1756      0.00000
     12       8.7824      0.00000
     13       8.7824      0.00000
     14      11.3948      0.00000
     15      13.5618      0.00000
     16      14.7554      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7083      2.00000
      2      -4.5149      2.00000
      3      -4.4305      2.00000
      4      -4.4227      2.00000
      5      -4.1136      2.00000
      6      -4.0697      2.00000
      7      -1.0296      2.00000
      8       0.7475      2.00000
      9       0.7671      2.00000
     10       5.6234      0.00000
     11       7.1376      0.00000
     12       9.0616      0.00000
     13       9.3701      0.00000
     14      11.3561      0.00000
     15      13.6870      0.00000
     16      15.1841      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3829      2.00000
      2      -4.4395      2.00000
      3      -4.3946      2.00000
      4      -4.2497      2.00000
      5      -4.0606      2.00000
      6      -4.0552      2.00000
      7      -2.4933      2.00000
      8       0.2918      2.00000
      9       0.5415      2.00000
     10       5.6371      0.00000
     11       7.8646      0.00000
     12       9.3358      0.00000
     13       9.4000      0.00000
     14      12.8670      0.00000
     15      14.7729      0.00000
     16      14.7781      0.00000

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2727      2.00000
      2      -4.4202      2.00000
      3      -4.3934      2.00000
      4      -4.1101      2.00000
      5      -4.0742      2.00000
      6      -3.9003      2.00000
      7      -3.1148      2.00000
      8      -0.0117      2.00000
      9       0.6443      2.00000
     10       5.6324      0.00000
     11       7.9929      0.00000
     12       9.0932      0.00000
     13      10.2022      0.00000
     14      13.7328      0.00000
     15      13.9652      0.00000
     16      15.0474      0.00000

 k-point     9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4857      2.00000
      2      -4.4276      2.00000
      3      -4.4240      2.00000
      4      -4.3278      2.00000
      5      -4.1027      2.00000
      6      -4.0558      2.00000
      7      -2.0442      2.00000
      8       0.0526      2.00000
      9       0.9941      2.00000
     10       5.7268      0.00000
     11       8.3008      0.00000
     12       8.9431      0.00000
     13       8.9515      0.00000
     14      12.0938      0.00000
     15      14.3505      0.00000
     16      14.9962      0.00000

 k-point    10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8206      2.00000
      2      -4.4962      2.00000
      3      -4.4752      2.00000
      4      -4.4568      2.00000
      5      -4.1084      2.00000
      6      -4.0788      2.00000
      7      -0.6367      2.00000
      8       0.6252      2.00000
      9       1.3622      2.00000
     10       5.3256      0.00000
     11       7.7301      0.00000
     12       8.5696      0.00000
     13       8.8365      0.00000
     14      11.6928      0.00000
     15      13.0578      0.00000
     16      15.3164      0.00000

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.5305      2.00000
      2      -4.5466      2.00000
      3      -4.3642      2.00000
      4      -4.3642      2.00000
      5      -4.1205      2.00000
      6      -4.0536      2.00000
      7      -1.2758      2.00000
      8       0.2724      2.00000
      9       0.2724      2.00000
     10       5.9499      0.00000
     11       6.0336      0.00000
     12      10.4376      0.00000
     13      10.5364      0.00000
     14      10.5364      0.00000
     15      14.2738      0.00000
     16      17.5982      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.2699      2.00000
      2      -4.4862      2.00000
      3      -4.3130      2.00000
      4      -4.2882      2.00000
      5      -4.0458      2.00000
      6      -4.0376      2.00000
      7      -2.1532      2.00000
      8      -0.3435      2.00000
      9       0.0139      2.00000
     10       5.7968      0.00000
     11       6.5404      0.00000
     12       9.9612      0.00000
     13      10.9838      0.00000
     14      12.5850      0.00000
     15      15.0616      0.00000
     16      16.6138      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.1298      2.00000
      2      -4.4263      2.00000
      3      -4.3111      2.00000
      4      -4.1735      2.00000
      5      -4.0653      2.00000
      6      -3.8274      2.00000
      7      -2.7961      2.00000
      8      -1.0220      2.00000
      9       0.1249      2.00000
     10       5.9315      0.00000
     11       7.7173      0.00000
     12      10.1280      0.00000
     13      10.5770      0.00000
     14      12.4359      0.00000
     15      14.1189      0.00000
     16      16.6764      0.00000

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.2335      2.00000
      2      -4.4121      2.00000
      3      -4.3575      2.00000
      4      -4.1499      2.00000
      5      -4.0964      2.00000
      6      -3.9805      2.00000
      7      -2.4837      2.00000
      8      -1.0334      2.00000
      9       0.5421      2.00000
     10       6.2729      0.00000
     11       8.1506      0.00000
     12       9.4013      0.00000
     13       9.8684      0.00000
     14      12.4385      0.00000
     15      13.2535      0.00000
     16      17.1264      0.00000

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1     -10.1199      2.00000
      2      -4.5157      2.00000
      3      -4.2469      2.00000
      4      -4.2469      2.00000
      5      -4.0316      2.00000
      6      -3.9714      2.00000
      7      -2.5079      2.00000
      8      -0.3326      2.00000
      9      -0.3326      2.00000
     10       5.2315      0.00000
     11       5.7521      0.00000
     12      11.8340      0.00000
     13      12.6319      0.00000
     14      12.6319      0.00000
     15      15.0883      0.00000
     16      16.6420      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1     -10.0562      2.00000
      2      -4.4727      2.00000
      3      -4.2457      2.00000
      4      -4.2205      2.00000
      5      -4.0416      2.00000
      6      -3.8411      2.00000
      7      -2.7358      2.00000
      8      -0.8447      2.00000
      9      -0.2868      2.00000
     10       5.4677      0.00000
     11       6.3282      0.00000
     12      11.5214      0.00000
     13      12.2589      0.00000
     14      12.7480      0.00000
     15      14.8488      0.00000
     16      16.1816      0.00000

 k-point    17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -10.4384      2.00000
      2      -4.4609      2.00000
      3      -4.3899      2.00000
      4      -4.3298      2.00000
      5      -4.0971      2.00000
      6      -4.0511      2.00000
      7      -1.7875      2.00000
      8      -0.2566      2.00000
      9       0.5604      2.00000
     10       6.3871      0.00000
     11       7.0250      0.00000
     12       8.7041      0.00000
     13      10.3341      0.00000
     14      11.7162      0.00000
     15      14.9147      0.00000
     16      16.2276      0.00000

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -10.2013      2.00000
      2      -4.4066      2.00000
      3      -4.3576      2.00000
      4      -4.1706      2.00000
      5      -4.0766      2.00000
      6      -3.9219      2.00000
      7      -2.6853      2.00000
      8      -0.7270      2.00000
      9       0.1889      2.00000
     10       6.5322      0.00000
     11       7.5630      0.00000
     12       8.9526      0.00000
     13      10.7522      0.00000
     14      12.3526      0.00000
     15      14.6384      0.00000
     16      16.1168      0.00000

 k-point    19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1     -10.1034      2.00000
      2      -4.4399      2.00000
      3      -4.2898      2.00000
      4      -4.2122      2.00000
      5      -4.0569      2.00000
      6      -3.8792      2.00000
      7      -2.5853      2.00000
      8      -0.7508      2.00000
      9      -0.4491      2.00000
     10       6.2892      0.00000
     11       6.5930      0.00000
     12       9.9040      0.00000
     13      11.7819      0.00000
     14      12.7707      0.00000
     15      15.3383      0.00000
     16      16.1321      0.00000

 k-point    20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1     -10.0733      2.00000
      2      -4.4037      2.00000
      3      -4.2971      2.00000
      4      -4.1442      2.00000
      5      -4.1008      2.00000
      6      -3.7726      2.00000
      7      -2.7252      2.00000
      8      -1.1828      2.00000
      9      -0.3599      2.00000
     10       6.6728      0.00000
     11       7.6673      0.00000
     12       9.4850      0.00000
     13      10.4969      0.00000
     14      12.7704      0.00000
     15      14.5982      0.00000
     16      16.5850      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
 40.321  46.307  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 46.307  53.184  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   8.388   0.000   0.000  11.369   0.000   0.000
 -0.000  -0.000   0.000   8.388   0.000   0.000  11.369   0.000
 -0.000  -0.000   0.000   0.000   8.388   0.000   0.000  11.369
 -0.000  -0.000  11.369   0.000   0.000  15.427   0.000   0.000
 -0.000  -0.000   0.000  11.369   0.000   0.000  15.427   0.000
 -0.000  -0.000   0.000   0.000  11.369   0.000   0.000  15.427
 total augmentation occupancy for first ion, spin component:           1
 10.580  -6.412   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -6.412   4.532  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   3.658   0.000  -0.000  -1.033  -0.000   0.000
  0.000  -0.000   0.000   3.658   0.000  -0.000  -1.033  -0.000
  0.000  -0.000  -0.000   0.000   3.658   0.000  -0.000  -1.033
 -0.000   0.000  -1.033  -0.000   0.000   0.338   0.000  -0.000
 -0.000   0.000  -0.000  -1.033  -0.000   0.000   0.338   0.000
 -0.000   0.000   0.000  -0.000  -1.033  -0.000   0.000   0.338


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


    CHARGE:  cpu time      0.0364: real time      0.0364
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0150: real time      0.0150
    STRESS:  cpu time      0.1800: real time      0.1800
    FORCOR:  cpu time      0.0341: real time      0.0341
    FORHAR:  cpu time      0.0076: real time      0.0076
    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    67.80033    67.80033    67.80033
  Ewald    -410.16931  -410.16931  -410.16931     0.00000    -0.00000    -0.00000
  Hartree   232.48104   232.48104   232.48104     0.00000     0.00000     0.00000
  E(xc)     -93.40336   -93.40336   -93.40336    -0.00000    -0.00000    -0.00000
  Local     -10.34302   -10.34302   -10.34302     0.00009     0.00009     0.00009
  n-local    39.82781    40.34059    37.50635     1.70476    -1.19478     0.72464
  augment    23.06593    23.06593    23.06593    -0.00007    -0.00007    -0.00007
  Kinetic   152.45843   152.20118   147.78377     3.86906    -2.37003     1.64807
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.52902    -0.52902    -0.52902     0.00000    -0.00000    -0.00000
  in kB     -20.32780   -20.32780   -20.32780     0.00000    -0.00000    -0.00000
  external pressure =      -20.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       41.70
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.752250000  2.752250000    -0.181669543  0.181669543  0.181669543
     2.752250000  0.000000000  2.752250000     0.181669543 -0.181669543  0.181669543
     2.752250000  2.752250000  0.000000000     0.181669543  0.181669543 -0.181669543

  length of vectors
     3.892269277  3.892269277  3.892269277     0.314660879  0.314660879  0.314660879


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.192E-06 -.192E-06 -.306E-06   0.419E-14 -.230E-14 0.448E-14   0.643E-16 0.504E-16 0.445E-16   0.264E-09 0.264E-09 0.264E-09
   0.735E-07 0.735E-07 0.771E-07   -.342E-14 -.832E-15 -.479E-14   -.189E-16 -.851E-17 -.304E-16   -.429E-08 -.429E-08 -.429E-08
 -----------------------------------------------------------------------------------------------
   -.119E-06 -.119E-06 -.229E-06   0.767E-15 -.313E-14 -.313E-15   0.454E-16 0.419E-16 0.141E-16   -.403E-08 -.403E-08 -.403E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.37613      1.37613      1.37613         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  =        -6.84365670 eV

  energy  without entropy=       -6.84365670  energy(sigma->0) =       -6.84365670
 


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


    POTLOK:  cpu time      0.1635: real time      0.1635


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


 
 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      0.0511: real time      0.0512
    LRDIAG:  cpu time      0.0129: real time      0.0129
    LRDIIS:  cpu time      0.4062: real time      0.4062
    --------------------------------------------
      LOOP:  cpu time      0.4702: real time      0.4705

  free energy    TOTEN  =       -51.54847440 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0500: real time      0.0505
    LRDIAG:  cpu time      0.0126: real time      0.0126
    LRDIIS:  cpu time      0.4124: real time      0.4124
    --------------------------------------------
      LOOP:  cpu time      0.4750: real time      0.4754

  free energy    TOTEN  =       -50.87539991 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0498: real time      0.0503
    LRDIAG:  cpu time      0.0120: real time      0.0120
    LRDIIS:  cpu time      0.4181: real time      0.4181
    --------------------------------------------
      LOOP:  cpu time      0.4800: real time      0.4804

  free energy    TOTEN  =       -51.08438846 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0127
    LRDIIS:  cpu time      0.4421: real time      0.4421
    --------------------------------------------
      LOOP:  cpu time      0.4544: real time      0.4548

  free energy    TOTEN  =       -51.08899178 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0146: real time      0.0150
    LRDIIS:  cpu time      0.4504: real time      0.4504
    --------------------------------------------
      LOOP:  cpu time      0.4650: real time      0.4654

  free energy    TOTEN  =       -51.08813069 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0153: real time      0.0157
    LRDIIS:  cpu time      0.4357: real time      0.4357
    --------------------------------------------
      LOOP:  cpu time      0.4509: real time      0.4513

  free energy    TOTEN  =       -51.08861912 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0126
    LRDIIS:  cpu time      0.4500: real time      0.4500
    --------------------------------------------
      LOOP:  cpu time      0.4623: real time      0.4627

  free energy    TOTEN  =       -51.08855869 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0124: real time      0.0128
    LRDIIS:  cpu time      0.3998: real time      0.3998
    --------------------------------------------
      LOOP:  cpu time      0.4122: real time      0.4127

  free energy    TOTEN  =       -51.08859672 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0124: real time      0.0128
    LRDIIS:  cpu time      0.3708: real time      0.3709
    --------------------------------------------
      LOOP:  cpu time      0.3832: real time      0.3837

  free energy    TOTEN  =       -51.08859511 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0127
    LRDIIS:  cpu time      0.3367: real time      0.3367
    --------------------------------------------
      LOOP:  cpu time      0.3489: real time      0.3494

  free energy    TOTEN  =       -51.08859877 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0144
    LRDIIS:  cpu time      0.2988: real time      0.2988
    --------------------------------------------
      LOOP:  cpu time      0.3111: real time      0.3132

  free energy    TOTEN  =       -51.08859904 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.0513: real time      0.0514
    LRDIAG:  cpu time      0.0127: real time      0.0127
    LRDIIS:  cpu time      0.3961: real time      0.3962
    --------------------------------------------
      LOOP:  cpu time      0.4602: real time      0.4604

  free energy    TOTEN  =       -52.87596629 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0493: real time      0.0506
    LRDIAG:  cpu time      0.0126: real time      0.0126
    LRDIIS:  cpu time      0.4144: real time      0.4144
    --------------------------------------------
      LOOP:  cpu time      0.4763: real time      0.4776

  free energy    TOTEN  =       -52.05805265 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0497: real time      0.0501
    LRDIAG:  cpu time      0.0120: real time      0.0120
    LRDIIS:  cpu time      0.4262: real time      0.4262
    --------------------------------------------
      LOOP:  cpu time      0.4878: real time      0.4883

  free energy    TOTEN  =       -52.19233342 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0124: real time      0.0128
    LRDIIS:  cpu time      0.4263: real time      0.4263
    --------------------------------------------
      LOOP:  cpu time      0.4386: real time      0.4390

  free energy    TOTEN  =       -52.19606158 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0124: real time      0.0128
    LRDIIS:  cpu time      0.4520: real time      0.4521
    --------------------------------------------
      LOOP:  cpu time      0.4644: real time      0.4648

  free energy    TOTEN  =       -52.19521458 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0124: real time      0.0127
    LRDIIS:  cpu time      0.4395: real time      0.4396
    --------------------------------------------
      LOOP:  cpu time      0.4519: real time      0.4523

  free energy    TOTEN  =       -52.19570231 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0124: real time      0.0127
    LRDIIS:  cpu time      0.4439: real time      0.4440
    --------------------------------------------
      LOOP:  cpu time      0.4564: real time      0.4567

  free energy    TOTEN  =       -52.19564190 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0124: real time      0.0127
    LRDIIS:  cpu time      0.4146: real time      0.4146
    --------------------------------------------
      LOOP:  cpu time      0.4270: real time      0.4273

  free energy    TOTEN  =       -52.19567990 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0155: real time      0.0158
    LRDIIS:  cpu time      0.3701: real time      0.3701
    --------------------------------------------
      LOOP:  cpu time      0.3856: real time      0.3859

  free energy    TOTEN  =       -52.19567825 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0124: real time      0.0127
    LRDIIS:  cpu time      0.3499: real time      0.3499
    --------------------------------------------
      LOOP:  cpu time      0.3622: real time      0.3626

  free energy    TOTEN  =       -52.19568191 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0150
    LRDIIS:  cpu time      0.3107: real time      0.3107
    --------------------------------------------
      LOOP:  cpu time      0.3230: real time      0.3257

  free energy    TOTEN  =       -52.19568218 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.0494: real time      0.0495
    LRDIAG:  cpu time      0.0126: real time      0.0126
    LRDIIS:  cpu time      0.3634: real time      0.3634
    --------------------------------------------
      LOOP:  cpu time      0.4255: real time      0.4256

  free energy    TOTEN  =       -38.86926053 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0484: real time      0.0488
    LRDIAG:  cpu time      0.0127: real time      0.0127
    LRDIIS:  cpu time      0.4197: real time      0.4197
    --------------------------------------------
      LOOP:  cpu time      0.4808: real time      0.4813

  free energy    TOTEN  =       -41.89930350 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0481: real time      0.0485
    LRDIAG:  cpu time      0.0119: real time      0.0119
    LRDIIS:  cpu time      0.4181: real time      0.4182
    --------------------------------------------
      LOOP:  cpu time      0.4781: real time      0.4785

  free energy    TOTEN  =       -42.12169300 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0122: real time      0.0127
    LRDIIS:  cpu time      0.4196: real time      0.4196
    --------------------------------------------
      LOOP:  cpu time      0.4319: real time      0.4324

  free energy    TOTEN  =       -42.12518603 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0124: real time      0.0129
    LRDIIS:  cpu time      0.4450: real time      0.4450
    --------------------------------------------
      LOOP:  cpu time      0.4574: real time      0.4579

  free energy    TOTEN  =       -42.12745098 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0127
    LRDIIS:  cpu time      0.4327: real time      0.4328
    --------------------------------------------
      LOOP:  cpu time      0.4450: real time      0.4455

  free energy    TOTEN  =       -42.12745859 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0126
    LRDIIS:  cpu time      0.4421: real time      0.4421
    --------------------------------------------
      LOOP:  cpu time      0.4543: real time      0.4547

  free energy    TOTEN  =       -42.12748499 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0123: real time      0.0127
    LRDIIS:  cpu time      0.3912: real time      0.3912
    --------------------------------------------
      LOOP:  cpu time      0.4035: real time      0.4039

  free energy    TOTEN  =       -42.12748534 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       =     5.5045000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7522500000,   2.7522500000)
 A2 = (   2.7522500000,   0.0000000000,   2.7522500000)
 A3 = (   2.7522500000,   2.7522500000,   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      0.3368: real time      0.3368
    HAMIL1:  cpu time      0.0999: real time      0.0999
    LRDIAG:  cpu time      0.0160: real time      0.0160
    LRDIIS:  cpu time      0.3383: real time      0.3383
    LRDIAG:  cpu time      0.0124: real time      0.0124
    --------------------------------------------
      LOOP:  cpu time      0.8035: real time      0.8038

 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 =        -0.69669521
  ---------------------------------------------------
  free energy    TOTEN  =        -0.69669521 eV

  energy without entropy =       -0.69669521


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


   POT+DIJ:  cpu time      0.3259: real time      0.3260
    HAMIL1:  cpu time      0.1004: real time      0.1004
    LRDIAG:  cpu time      0.0160: real time      0.0160
    LRDIIS:  cpu time      0.4097: real time      0.4097
    LRDIAG:  cpu time      0.0128: real time      0.0128
    --------------------------------------------
      LOOP:  cpu time      0.8650: real time      0.8651

 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 =        -0.74044703
  ---------------------------------------------------
  free energy    TOTEN  =        -0.74044703 eV

  energy without entropy =       -0.74044703


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


   POT+DIJ:  cpu time      0.3265: real time      0.3265
    HAMIL1:  cpu time      0.0988: real time      0.0988
    LRDIAG:  cpu time      0.0164: real time      0.0164
    LRDIIS:  cpu time      0.4219: real time      0.4219
    LRDIAG:  cpu time      0.0122: real time      0.0122
    --------------------------------------------
      LOOP:  cpu time      0.8760: real time      0.8761

 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 =        -0.74079387
  ---------------------------------------------------
  free energy    TOTEN  =        -0.74079387 eV

  energy without entropy =       -0.74079387


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


   POT+DIJ:  cpu time      0.3252: real time      0.3252
    HAMIL1:  cpu time      0.0994: real time      0.0994
    LRDIAG:  cpu time      0.0163: real time      0.0163
    LRDIIS:  cpu time      0.4169: real time      0.4169
    LRDIAG:  cpu time      0.0121: real time      0.0121
    --------------------------------------------
      LOOP:  cpu time      0.8700: real time      0.8702

 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 =        -0.74080139
  ---------------------------------------------------
  free energy    TOTEN  =        -0.74080139 eV

  energy without entropy =       -0.74080139


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


   POT+DIJ:  cpu time      0.3256: real time      0.3256
    HAMIL1:  cpu time      0.1018: real time      0.1018
    LRDIAG:  cpu time      0.0162: real time      0.0162
    LRDIIS:  cpu time      0.4285: real time      0.4285
    LRDIAG:  cpu time      0.0119: real time      0.0119
    --------------------------------------------
      LOOP:  cpu time      0.8842: real time      0.8844

 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 =        -0.74080136
  ---------------------------------------------------
  free energy    TOTEN  =        -0.74080136 eV

  energy without entropy =       -0.74080136


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


 change of polarisation eV/A/(eV/A) component  1 :     1.482     0.634     0.176
 dielectric tensor                  component  1 :     7.430     2.753     0.762


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


 Linear response to external field (no local field effect), progress :
  Direction:   2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.5045000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7522500000,   2.7522500000)
 A2 = (   2.7522500000,   0.0000000000,   2.7522500000)
 A3 = (   2.7522500000,   2.7522500000,   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      0.3242: real time      0.3242
    HAMIL1:  cpu time      0.1002: real time      0.1002
    LRDIAG:  cpu time      0.0163: real time      0.0163
    LRDIIS:  cpu time      0.3462: real time      0.3462
    LRDIAG:  cpu time      0.0127: real time      0.0127
    --------------------------------------------
      LOOP:  cpu time      0.7998: real time      0.8000

 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 =        -0.71869865
  ---------------------------------------------------
  free energy    TOTEN  =        -0.71869865 eV

  energy without entropy =       -0.71869865


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


   POT+DIJ:  cpu time      0.3278: real time      0.3279
    HAMIL1:  cpu time      0.0990: real time      0.0990
    LRDIAG:  cpu time      0.0162: real time      0.0162
    LRDIIS:  cpu time      0.4137: real time      0.4137
    LRDIAG:  cpu time      0.0126: real time      0.0126
    --------------------------------------------
      LOOP:  cpu time      0.8696: real time      0.8697

 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 =        -0.76591902
  ---------------------------------------------------
  free energy    TOTEN  =        -0.76591902 eV

  energy without entropy =       -0.76591902


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


   POT+DIJ:  cpu time      0.3268: real time      0.3268
    HAMIL1:  cpu time      0.0990: real time      0.0990
    LRDIAG:  cpu time      0.0163: real time      0.0163
    LRDIIS:  cpu time      0.4188: real time      0.4188
    LRDIAG:  cpu time      0.0122: real time      0.0122
    --------------------------------------------
      LOOP:  cpu time      0.8733: real time      0.8734

 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 =        -0.76623363
  ---------------------------------------------------
  free energy    TOTEN  =        -0.76623363 eV

  energy without entropy =       -0.76623363


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


   POT+DIJ:  cpu time      0.3261: real time      0.3261
    HAMIL1:  cpu time      0.0985: real time      0.0986
    LRDIAG:  cpu time      0.0158: real time      0.0158
    LRDIIS:  cpu time      0.4152: real time      0.4152
    LRDIAG:  cpu time      0.0122: real time      0.0122
    --------------------------------------------
      LOOP:  cpu time      0.8680: real time      0.8682

 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 =        -0.76624024
  ---------------------------------------------------
  free energy    TOTEN  =        -0.76624024 eV

  energy without entropy =       -0.76624024


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


   POT+DIJ:  cpu time      0.3269: real time      0.3269
    HAMIL1:  cpu time      0.1004: real time      0.1004
    LRDIAG:  cpu time      0.0162: real time      0.0162
    LRDIIS:  cpu time      0.4327: real time      0.4327
    LRDIAG:  cpu time      0.0120: real time      0.0120
    --------------------------------------------
      LOOP:  cpu time      0.8885: real time      0.8886

 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 =        -0.76624024
  ---------------------------------------------------
  free energy    TOTEN  =        -0.76624024 eV

  energy without entropy =       -0.76624024


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


 change of polarisation eV/A/(eV/A) component  2 :     0.634     1.532    -0.224
 dielectric tensor                  component  2 :     2.753     7.651    -0.972


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


 Linear response to external field (no local field effect), progress :
  Direction:   3
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.5045000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7522500000,   2.7522500000)
 A2 = (   2.7522500000,   0.0000000000,   2.7522500000)
 A3 = (   2.7522500000,   2.7522500000,   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      0.3241: real time      0.3242
    HAMIL1:  cpu time      0.1004: real time      0.1004
    LRDIAG:  cpu time      0.0162: real time      0.0162
    LRDIIS:  cpu time      0.3347: real time      0.3347
    LRDIAG:  cpu time      0.0127: real time      0.0127
    --------------------------------------------
      LOOP:  cpu time      0.7883: real time      0.7885

 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 =        -0.38220002
  ---------------------------------------------------
  free energy    TOTEN  =        -0.38220002 eV

  energy without entropy =       -0.38220002


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


   POT+DIJ:  cpu time      0.3273: real time      0.3274
    HAMIL1:  cpu time      0.0993: real time      0.0994
    LRDIAG:  cpu time      0.0162: real time      0.0162
    LRDIIS:  cpu time      0.4197: real time      0.4197
    LRDIAG:  cpu time      0.0127: real time      0.0127
    --------------------------------------------
      LOOP:  cpu time      0.8754: real time      0.8756

 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 =        -0.41454989
  ---------------------------------------------------
  free energy    TOTEN  =        -0.41454989 eV

  energy without entropy =       -0.41454989


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


   POT+DIJ:  cpu time      0.3268: real time      0.3268
    HAMIL1:  cpu time      0.0983: real time      0.0983
    LRDIAG:  cpu time      0.0165: real time      0.0165
    LRDIIS:  cpu time      0.4137: real time      0.4137
    LRDIAG:  cpu time      0.0122: real time      0.0122
    --------------------------------------------
      LOOP:  cpu time      0.8676: real time      0.8677

 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 =        -0.41481975
  ---------------------------------------------------
  free energy    TOTEN  =        -0.41481975 eV

  energy without entropy =       -0.41481975


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


   POT+DIJ:  cpu time      0.3258: real time      0.3258
    HAMIL1:  cpu time      0.0982: real time      0.0982
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      0.4069: real time      0.4070
    LRDIAG:  cpu time      0.0121: real time      0.0121
    --------------------------------------------
      LOOP:  cpu time      0.8591: real time      0.8593

 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 =        -0.41482619
  ---------------------------------------------------
  free energy    TOTEN  =        -0.41482619 eV

  energy without entropy =       -0.41482619


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


   POT+DIJ:  cpu time      0.3273: real time      0.3273
    HAMIL1:  cpu time      0.0995: real time      0.0995
    LRDIAG:  cpu time      0.0162: real time      0.0162
    LRDIIS:  cpu time      0.4316: real time      0.4316
    LRDIAG:  cpu time      0.0121: real time      0.0121
    --------------------------------------------
      LOOP:  cpu time      0.8869: real time      0.8871

 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 =        -0.41482616
  ---------------------------------------------------
  free energy    TOTEN  =        -0.41482616 eV

  energy without entropy =       -0.41482616


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


 change of polarisation eV/A/(eV/A) component  3 :     0.175    -0.224     0.830
 dielectric tensor                  component  3 :     0.759    -0.971     4.601


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


  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.5045000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7522500000,   2.7522500000)
 A2 = (   2.7522500000,   0.0000000000,   2.7522500000)
 A3 = (   2.7522500000,   2.7522500000,   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)
 ------------------------------------------------------
           6.560378    -0.000000    -0.000000
          -0.000000     6.560378     0.000000
           0.000000     0.000000     6.560378
 ------------------------------------------------------



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


 Linear response to external field, progress :
  Direction:   1
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.5045000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7522500000,   2.7522500000)
 A2 = (   2.7522500000,   0.0000000000,   2.7522500000)
 A3 = (   2.7522500000,   2.7522500000,   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      0.3320: real time      0.3320
    HAMIL1:  cpu time      0.3104: real time      0.3104
    LRDIAG:  cpu time      0.0423: real time      0.0423
    LRDIIS:  cpu time      1.0613: real time      1.0613
    LRDIAG:  cpu time      0.0385: real time      0.0385
    --------------------------------------------
      LOOP:  cpu time      1.7846: real time      1.7849

 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 =        -0.59937101
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59937101 eV

  energy without entropy =       -0.59937101


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


   POT+DIJ:  cpu time      0.3234: real time      0.3234
    HAMIL1:  cpu time      0.3131: real time      0.3131
    LRDIAG:  cpu time      0.0432: real time      0.0432
    LRDIIS:  cpu time      1.3386: real time      1.3387
    LRDIAG:  cpu time      0.0388: real time      0.0388
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2607: real time      2.2608

 Broyden mixing:
  rms(total) = 0.15123E+00    rms(broyden)= 0.15123E+00
  rms(prec ) = 0.38180E+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 =        -0.64032132
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64032132 eV

  energy without entropy =       -0.64032132


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


   POT+DIJ:  cpu time      0.3235: real time      0.3235
    HAMIL1:  cpu time      0.3172: real time      0.3172
    LRDIAG:  cpu time      0.0430: real time      0.0430
    LRDIIS:  cpu time      1.3274: real time      1.3274
    LRDIAG:  cpu time      0.0387: real time      0.0387
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2531: real time      2.2534

 Broyden mixing:
  rms(total) = 0.82454E-01    rms(broyden)= 0.82454E-01
  rms(prec ) = 0.18930E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0196
  2.0196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01591874
  -V(xc)+E(xc)   XCENC  =         0.00009683
  PAW double counting   =         0.11086030       -0.11116326
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.59470129
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61082615 eV

  energy without entropy =       -0.61082615


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


   POT+DIJ:  cpu time      0.3241: real time      0.3241
    HAMIL1:  cpu time      0.3105: real time      0.3105
    LRDIAG:  cpu time      0.0432: real time      0.0432
    LRDIIS:  cpu time      1.3308: real time      1.3308
    LRDIAG:  cpu time      0.0387: real time      0.0387
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2513: real time      2.2515

 Broyden mixing:
  rms(total) = 0.22506E-01    rms(broyden)= 0.22506E-01
  rms(prec ) = 0.52638E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9981
  1.9981  1.9981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05629797
  -V(xc)+E(xc)   XCENC  =         0.00039912
  PAW double counting   =         0.43505990       -0.43601642
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57202350
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62887889 eV

  energy without entropy =       -0.62887889


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


   POT+DIJ:  cpu time      0.3244: real time      0.3244
    HAMIL1:  cpu time      0.3173: real time      0.3173
    LRDIAG:  cpu time      0.0431: real time      0.0431
    LRDIIS:  cpu time      1.2902: real time      1.2902
    LRDIAG:  cpu time      0.0385: real time      0.0385
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2174: real time      2.2176

 Broyden mixing:
  rms(total) = 0.56773E-02    rms(broyden)= 0.56773E-02
  rms(prec ) = 0.93322E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9906
  2.4006  1.7855  1.7855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06982599
  -V(xc)+E(xc)   XCENC  =         0.00058665
  PAW double counting   =         0.52564220       -0.52684696
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57533711
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64578121 eV

  energy without entropy =       -0.64578121


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


   POT+DIJ:  cpu time      0.3248: real time      0.3248
    HAMIL1:  cpu time      0.3101: real time      0.3101
    LRDIAG:  cpu time      0.0428: real time      0.0428
    LRDIIS:  cpu time      1.3378: real time      1.3378
    LRDIAG:  cpu time      0.0391: real time      0.0391
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2588: real time      2.2590

 Broyden mixing:
  rms(total) = 0.23469E-02    rms(broyden)= 0.23469E-02
  rms(prec ) = 0.53765E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9504
  2.9400  1.1281  1.4502  2.2834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07159785
  -V(xc)+E(xc)   XCENC  =         0.00059736
  PAW double counting   =         0.49102561       -0.49221328
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57454124
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64672940 eV

  energy without entropy =       -0.64672940


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


   POT+DIJ:  cpu time      0.3248: real time      0.3248
    HAMIL1:  cpu time      0.3120: real time      0.3120
    LRDIAG:  cpu time      0.0427: real time      0.0427
    LRDIIS:  cpu time      1.3090: real time      1.3091
    LRDIAG:  cpu time      0.0392: real time      0.0392
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2320: real time      2.2322

 Broyden mixing:
  rms(total) = 0.26923E-03    rms(broyden)= 0.26923E-03
  rms(prec ) = 0.56717E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8376
  3.0514  2.4368  1.4110  1.4110  0.8779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07187823
  -V(xc)+E(xc)   XCENC  =         0.00061047
  PAW double counting   =         0.47308966       -0.47426600
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57558504
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64802913 eV

  energy without entropy =       -0.64802913


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


   POT+DIJ:  cpu time      0.3316: real time      0.3317
    HAMIL1:  cpu time      0.3295: real time      0.3295
    LRDIAG:  cpu time      0.0469: real time      0.0469
    LRDIIS:  cpu time      1.3645: real time      1.3645
    LRDIAG:  cpu time      0.0390: real time      0.0390
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3159: real time      2.3162

 Broyden mixing:
  rms(total) = 0.17669E-03    rms(broyden)= 0.17669E-03
  rms(prec ) = 0.36279E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8720
  3.1229  2.5182  2.1042  1.5509  0.9678  0.9678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07185060
  -V(xc)+E(xc)   XCENC  =         0.00061072
  PAW double counting   =         0.47051729       -0.47169317
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57565499
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64807075 eV

  energy without entropy =       -0.64807075


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


   POT+DIJ:  cpu time      0.3251: real time      0.3252
    HAMIL1:  cpu time      0.3142: real time      0.3142
    LRDIAG:  cpu time      0.0429: real time      0.0429
    LRDIIS:  cpu time      1.3212: real time      1.3213
    LRDIAG:  cpu time      0.0387: real time      0.0387
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2455: real time      2.2456

 Broyden mixing:
  rms(total) = 0.55375E-04    rms(broyden)= 0.55375E-04
  rms(prec ) = 0.68482E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7798
  3.0961  2.4598  2.2109  1.5766  0.9406  1.0874  1.0874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07185988
  -V(xc)+E(xc)   XCENC  =         0.00061059
  PAW double counting   =         0.47137842       -0.47255640
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57563436
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64806163 eV

  energy without entropy =       -0.64806163


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


   POT+DIJ:  cpu time      0.3251: real time      0.3251
    HAMIL1:  cpu time      0.3132: real time      0.3133
    LRDIAG:  cpu time      0.0432: real time      0.0432
    LRDIIS:  cpu time      1.1015: real time      1.1015
    LRDIAG:  cpu time      0.0382: real time      0.0382
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0245: real time      2.0246

 Broyden mixing:
  rms(total) = 0.15767E-04    rms(broyden)= 0.15767E-04
  rms(prec ) = 0.36518E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8699
  3.1221  2.7803  2.4688  2.0789  1.5243  1.0163  1.0163  0.9523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07186594
  -V(xc)+E(xc)   XCENC  =         0.00061065
  PAW double counting   =         0.47183515       -0.47301314
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57563340
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64806668 eV

  energy without entropy =       -0.64806668


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


   POT+DIJ:  cpu time      0.3248: real time      0.3248
    HAMIL1:  cpu time      0.3192: real time      0.3193
    LRDIAG:  cpu time      0.0598: real time      0.0598
    LRDIIS:  cpu time      1.0370: real time      1.0370
    LRDIAG:  cpu time      0.0381: real time      0.0381
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9823: real time      1.9825

 Broyden mixing:
  rms(total) = 0.25002E-05    rms(broyden)= 0.25001E-05
  rms(prec ) = 0.34154E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7606
  3.1298  2.7844  2.4605  2.0854  1.5299  1.0080  1.0080  0.9196  0.9196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07186372
  -V(xc)+E(xc)   XCENC  =         0.00061060
  PAW double counting   =         0.47194830       -0.47312616
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57563152
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64806251 eV

  energy without entropy =       -0.64806251


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


   POT+DIJ:  cpu time      0.3294: real time      0.3294
    HAMIL1:  cpu time      0.3147: real time      0.3147
    LRDIAG:  cpu time      0.0433: real time      0.0433
    LRDIIS:  cpu time      0.7161: real time      0.7162
    LRDIAG:  cpu time      0.0383: real time      0.0383
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6454: real time      1.6455

 Broyden mixing:
  rms(total) = 0.89353E-06    rms(broyden)= 0.89353E-06
  rms(prec ) = 0.22058E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8724
  3.1729  2.8890  2.6031  2.4180  2.1051  1.5219  1.0206  1.0206  0.9865  0.9865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07186376
  -V(xc)+E(xc)   XCENC  =         0.00061060
  PAW double counting   =         0.47192940       -0.47310726
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57563132
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64806234 eV

  energy without entropy =       -0.64806234


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


 change of polarisation eV/A/(eV/A) component  1 :     1.196     0.300     0.140
 dielectric tensor                  component  1 :     6.189     1.304     0.608


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


    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0331: real time      0.0331
    STRESS:  cpu time      0.5135: real time      0.5135
    FORCOR:  cpu time      0.0338: real time      0.0338
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0330: real time      0.0330
    STRESS:  cpu time      0.5116: real time      0.5116
    FORCOR:  cpu time      0.0335: real time      0.0335
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.3630: real time      0.3630

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (e Angst)
 -----------------------------------------------------------------------------
    -0.00020  0.00000  0.00000           ( -0.00000  0.00000  0.00000)
     0.00000 -0.00033 -1.84419           (  0.00000 -0.00000 -0.00288)
     0.00000 -1.84419 -0.00033           (  0.00000 -0.00288 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00008  0.00000  0.00000
     0.00000 -0.00013 -0.70864
     0.00000 -0.70864 -0.00013


      POSITION         DIRECTION 1           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.37613      1.37613      1.37613    -2.12052  0.00000 -0.00000 (  0.81541  6.00000)
      0.00000      0.00000      0.00000     2.08357 -0.00000  0.00000 ( -8.05267 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.03695 -0.00000 -0.00000




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


 Linear response to external field, progress :
  Direction:   2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.5045000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7522500000,   2.7522500000)
 A2 = (   2.7522500000,   0.0000000000,   2.7522500000)
 A3 = (   2.7522500000,   2.7522500000,   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      0.3273: real time      0.3273
    HAMIL1:  cpu time      0.3130: real time      0.3130
    LRDIAG:  cpu time      0.0429: real time      0.0429
    LRDIIS:  cpu time      1.0550: real time      1.0551
    LRDIAG:  cpu time      0.0379: real time      0.0379
    --------------------------------------------
      LOOP:  cpu time      1.7763: real time      1.7766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.59977675
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59977675 eV

  energy without entropy =       -0.59977675


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


   POT+DIJ:  cpu time      0.3245: real time      0.3245
    HAMIL1:  cpu time      0.3178: real time      0.3178
    LRDIAG:  cpu time      0.0433: real time      0.0433
    LRDIIS:  cpu time      1.3409: real time      1.3409
    LRDIAG:  cpu time      0.0381: real time      0.0381
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2683: real time      2.2685

 Broyden mixing:
  rms(total) = 0.15123E+00    rms(broyden)= 0.15122E+00
  rms(prec ) = 0.38179E+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 =        -0.64031942
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64031942 eV

  energy without entropy =       -0.64031942


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


   POT+DIJ:  cpu time      0.3254: real time      0.3254
    HAMIL1:  cpu time      0.3170: real time      0.3170
    LRDIAG:  cpu time      0.0429: real time      0.0429
    LRDIIS:  cpu time      1.3195: real time      1.3195
    LRDIAG:  cpu time      0.0386: real time      0.0386
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2471: real time      2.2473

 Broyden mixing:
  rms(total) = 0.82454E-01    rms(broyden)= 0.82454E-01
  rms(prec ) = 0.18931E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0197
  2.0197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01591871
  -V(xc)+E(xc)   XCENC  =         0.00009683
  PAW double counting   =         0.11086190       -0.11116487
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.59470007
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61082492 eV

  energy without entropy =       -0.61082492


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


   POT+DIJ:  cpu time      0.3267: real time      0.3267
    HAMIL1:  cpu time      0.3158: real time      0.3159
    LRDIAG:  cpu time      0.0425: real time      0.0425
    LRDIIS:  cpu time      1.3169: real time      1.3170
    LRDIAG:  cpu time      0.0380: real time      0.0380
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2433: real time      2.2435

 Broyden mixing:
  rms(total) = 0.22506E-01    rms(broyden)= 0.22506E-01
  rms(prec ) = 0.52637E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9982
  1.9982  1.9982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05630303
  -V(xc)+E(xc)   XCENC  =         0.00039915
  PAW double counting   =         0.43518700       -0.43614350
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57202098
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62888136 eV

  energy without entropy =       -0.62888136


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


   POT+DIJ:  cpu time      0.3268: real time      0.3268
    HAMIL1:  cpu time      0.3176: real time      0.3176
    LRDIAG:  cpu time      0.0428: real time      0.0428
    LRDIIS:  cpu time      1.2804: real time      1.2805
    LRDIAG:  cpu time      0.0386: real time      0.0386
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2100: real time      2.2102

 Broyden mixing:
  rms(total) = 0.56752E-02    rms(broyden)= 0.56752E-02
  rms(prec ) = 0.93410E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9903
  2.4005  1.7852  1.7852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06982147
  -V(xc)+E(xc)   XCENC  =         0.00058662
  PAW double counting   =         0.52574572       -0.52695033
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57534164
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64578111 eV

  energy without entropy =       -0.64578111


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


   POT+DIJ:  cpu time      0.3267: real time      0.3267
    HAMIL1:  cpu time      0.3186: real time      0.3186
    LRDIAG:  cpu time      0.0425: real time      0.0425
    LRDIIS:  cpu time      1.3340: real time      1.3340
    LRDIAG:  cpu time      0.0384: real time      0.0384
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2637: real time      2.2637

 Broyden mixing:
  rms(total) = 0.23500E-02    rms(broyden)= 0.23500E-02
  rms(prec ) = 0.53842E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9496
  2.9379  1.1267  1.4511  2.2825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07160103
  -V(xc)+E(xc)   XCENC  =         0.00059738
  PAW double counting   =         0.49119960       -0.49238726
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57454030
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64673162 eV

  energy without entropy =       -0.64673162


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


   POT+DIJ:  cpu time      0.3270: real time      0.3270
    HAMIL1:  cpu time      0.3180: real time      0.3180
    LRDIAG:  cpu time      0.0425: real time      0.0425
    LRDIIS:  cpu time      1.2994: real time      1.2994
    LRDIAG:  cpu time      0.0384: real time      0.0384
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2285: real time      2.2288

 Broyden mixing:
  rms(total) = 0.26986E-03    rms(broyden)= 0.26986E-03
  rms(prec ) = 0.56826E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8375
  3.0506  2.4369  1.4108  1.4108  0.8785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07187788
  -V(xc)+E(xc)   XCENC  =         0.00061047
  PAW double counting   =         0.47323722       -0.47441353
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57558601
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64802974 eV

  energy without entropy =       -0.64802974


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


   POT+DIJ:  cpu time      0.3267: real time      0.3267
    HAMIL1:  cpu time      0.3150: real time      0.3150
    LRDIAG:  cpu time      0.0420: real time      0.0420
    LRDIIS:  cpu time      1.3646: real time      1.3647
    LRDIAG:  cpu time      0.0384: real time      0.0384
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2907: real time      2.2908

 Broyden mixing:
  rms(total) = 0.17709E-03    rms(broyden)= 0.17709E-03
  rms(prec ) = 0.36434E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8722
  3.1228  2.5192  2.1047  1.5506  0.9678  0.9678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07185071
  -V(xc)+E(xc)   XCENC  =         0.00061073
  PAW double counting   =         0.47065690       -0.47183277
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57565584
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64807169 eV

  energy without entropy =       -0.64807169


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


   POT+DIJ:  cpu time      0.3243: real time      0.3244
    HAMIL1:  cpu time      0.3148: real time      0.3148
    LRDIAG:  cpu time      0.0424: real time      0.0424
    LRDIIS:  cpu time      1.3199: real time      1.3199
    LRDIAG:  cpu time      0.0386: real time      0.0386
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2438: real time      2.2441

 Broyden mixing:
  rms(total) = 0.55409E-04    rms(broyden)= 0.55409E-04
  rms(prec ) = 0.68346E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7800
  3.0956  2.4605  2.2120  1.5761  0.9412  1.0873  1.0873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07186004
  -V(xc)+E(xc)   XCENC  =         0.00061059
  PAW double counting   =         0.47151730       -0.47269527
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57563492
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64806234 eV

  energy without entropy =       -0.64806234


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


   POT+DIJ:  cpu time      0.3233: real time      0.3233
    HAMIL1:  cpu time      0.3141: real time      0.3141
    LRDIAG:  cpu time      0.0427: real time      0.0427
    LRDIIS:  cpu time      1.0982: real time      1.0983
    LRDIAG:  cpu time      0.0384: real time      0.0384
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0201: real time      2.0202

 Broyden mixing:
  rms(total) = 0.15813E-04    rms(broyden)= 0.15813E-04
  rms(prec ) = 0.36589E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8699
  3.1228  2.7797  2.4684  2.0784  1.5243  1.0164  1.0164  0.9529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07186613
  -V(xc)+E(xc)   XCENC  =         0.00061065
  PAW double counting   =         0.47197405       -0.47315203
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57563399
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64806744 eV

  energy without entropy =       -0.64806744


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


   POT+DIJ:  cpu time      0.3230: real time      0.3231
    HAMIL1:  cpu time      0.3133: real time      0.3133
    LRDIAG:  cpu time      0.0432: real time      0.0432
    LRDIIS:  cpu time      1.0295: real time      1.0295
    LRDIAG:  cpu time      0.0379: real time      0.0379
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9507: real time      1.9510

 Broyden mixing:
  rms(total) = 0.25025E-05    rms(broyden)= 0.25025E-05
  rms(prec ) = 0.34137E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7596
  3.1302  2.7814  2.4604  2.0853  1.5297  1.0089  1.0089  0.9160  0.9160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07186391
  -V(xc)+E(xc)   XCENC  =         0.00061060
  PAW double counting   =         0.47208766       -0.47326552
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57563211
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64806327 eV

  energy without entropy =       -0.64806327


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


   POT+DIJ:  cpu time      0.3245: real time      0.3245
    HAMIL1:  cpu time      0.3112: real time      0.3112
    LRDIAG:  cpu time      0.0425: real time      0.0425
    LRDIIS:  cpu time      0.7178: real time      0.7179
    LRDIAG:  cpu time      0.0383: real time      0.0383
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6372: real time      1.6374

 Broyden mixing:
  rms(total) = 0.88656E-06    rms(broyden)= 0.88655E-06
  rms(prec ) = 0.21890E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8708
  3.1685  2.8876  2.5969  2.4123  2.1031  1.5219  1.0206  1.0206  0.9883  0.9883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07186396
  -V(xc)+E(xc)   XCENC  =         0.00061060
  PAW double counting   =         0.47206870       -0.47324654
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57563190
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64806310 eV

  energy without entropy =       -0.64806310


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


 change of polarisation eV/A/(eV/A) component  2 :     0.299     1.196     0.100
 dielectric tensor                  component  2 :     1.297     6.189     0.432


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


    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0332: real time      0.0332
    STRESS:  cpu time      0.5125: real time      0.5125
    FORCOR:  cpu time      0.0335: real time      0.0335
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0328: real time      0.0328
    STRESS:  cpu time      0.5123: real time      0.5123
    FORCOR:  cpu time      0.0339: real time      0.0339
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORNLD:  cpu time      0.3631: real time      0.3631

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (e Angst)
 -----------------------------------------------------------------------------
    -0.00098  0.00000 -1.84934           (  0.00000 -0.00000 -0.00812)
     0.00000  0.00034  0.00000           ( -0.00000 -0.00000  0.00000)
    -1.84934  0.00000 -0.00098           ( -0.00812  0.00000  0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00038  0.00000 -0.71062
     0.00000  0.00013  0.00000
    -0.71062  0.00000 -0.00038


      POSITION         DIRECTION 2           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.37613      1.37613      1.37613     0.00000 -2.12047 -0.00000 (  0.81541  6.00000)
      0.00000      0.00000      0.00000     0.00000  2.08352  0.00000 ( -8.05267 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):   0.00000 -0.03695 -0.00000




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


 Linear response to external field, progress :
  Direction:   3
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.5045000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7522500000,   2.7522500000)
 A2 = (   2.7522500000,   0.0000000000,   2.7522500000)
 A3 = (   2.7522500000,   2.7522500000,   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      0.3236: real time      0.3237
    HAMIL1:  cpu time      0.3101: real time      0.3101
    LRDIAG:  cpu time      0.0429: real time      0.0429
    LRDIIS:  cpu time      1.0602: real time      1.0602
    LRDIAG:  cpu time      0.0387: real time      0.0387
    --------------------------------------------
      LOOP:  cpu time      1.7756: real time      1.7759

 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 =        -0.59960085
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59960085 eV

  energy without entropy =       -0.59960085


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


   POT+DIJ:  cpu time      0.3257: real time      0.3257
    HAMIL1:  cpu time      0.3102: real time      0.3102
    LRDIAG:  cpu time      0.0427: real time      0.0427
    LRDIIS:  cpu time      1.3460: real time      1.3460
    LRDIAG:  cpu time      0.0388: real time      0.0388
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2663: real time      2.2664

 Broyden mixing:
  rms(total) = 0.15122E+00    rms(broyden)= 0.15122E+00
  rms(prec ) = 0.38179E+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 =        -0.64030297
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64030297 eV

  energy without entropy =       -0.64030297


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


   POT+DIJ:  cpu time      0.3251: real time      0.3251
    HAMIL1:  cpu time      0.3128: real time      0.3128
    LRDIAG:  cpu time      0.0428: real time      0.0428
    LRDIIS:  cpu time      1.3273: real time      1.3274
    LRDIAG:  cpu time      0.0382: real time      0.0382
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2493: real time      2.2494

 Broyden mixing:
  rms(total) = 0.82456E-01    rms(broyden)= 0.82456E-01
  rms(prec ) = 0.18931E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0198
  2.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01591848
  -V(xc)+E(xc)   XCENC  =         0.00009683
  PAW double counting   =         0.11088323       -0.11118620
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.59470326
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61082788 eV

  energy without entropy =       -0.61082788


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


   POT+DIJ:  cpu time      0.3235: real time      0.3235
    HAMIL1:  cpu time      0.3163: real time      0.3163
    LRDIAG:  cpu time      0.0426: real time      0.0426
    LRDIIS:  cpu time      1.3188: real time      1.3188
    LRDIAG:  cpu time      0.0377: real time      0.0377
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2419: real time      2.2420

 Broyden mixing:
  rms(total) = 0.22505E-01    rms(broyden)= 0.22505E-01
  rms(prec ) = 0.52636E-01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05630721
  -V(xc)+E(xc)   XCENC  =         0.00039918
  PAW double counting   =         0.43529144       -0.43624795
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57202196
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62888651 eV

  energy without entropy =       -0.62888651


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


   POT+DIJ:  cpu time      0.3238: real time      0.3238
    HAMIL1:  cpu time      0.3184: real time      0.3184
    LRDIAG:  cpu time      0.0431: real time      0.0431
    LRDIIS:  cpu time      1.2840: real time      1.2841
    LRDIAG:  cpu time      0.0495: real time      0.0495
    MIXING:  cpu time      0.0018: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2252: real time      2.2254

 Broyden mixing:
  rms(total) = 0.56744E-02    rms(broyden)= 0.56744E-02
  rms(prec ) = 0.93497E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9897
  2.4008  1.7842  1.7842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06981869
  -V(xc)+E(xc)   XCENC  =         0.00058661
  PAW double counting   =         0.52581364       -0.52701818
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57534723
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64578385 eV

  energy without entropy =       -0.64578385


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


   POT+DIJ:  cpu time      0.3273: real time      0.3274
    HAMIL1:  cpu time      0.3279: real time      0.3279
    LRDIAG:  cpu time      0.0429: real time      0.0429
    LRDIIS:  cpu time      1.3313: real time      1.3313
    LRDIAG:  cpu time      0.0529: real time      0.0529
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2872: real time      2.2874

 Broyden mixing:
  rms(total) = 0.23540E-02    rms(broyden)= 0.23540E-02
  rms(prec ) = 0.53939E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9490
  2.9367  1.1254  1.4519  2.2821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07160198
  -V(xc)+E(xc)   XCENC  =         0.00059737
  PAW double counting   =         0.49132875       -0.49251644
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57454144
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64673373 eV

  energy without entropy =       -0.64673373


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


   POT+DIJ:  cpu time      0.3287: real time      0.3288
    HAMIL1:  cpu time      0.3267: real time      0.3267
    LRDIAG:  cpu time      0.0428: real time      0.0428
    LRDIIS:  cpu time      1.2898: real time      1.2899
    LRDIAG:  cpu time      0.0380: real time      0.0380
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2298: real time      2.2300

 Broyden mixing:
  rms(total) = 0.27013E-03    rms(broyden)= 0.27013E-03
  rms(prec ) = 0.56895E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8372
  3.0493  2.4370  1.4102  1.4102  0.8794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07187782
  -V(xc)+E(xc)   XCENC  =         0.00061047
  PAW double counting   =         0.47333657       -0.47451287
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57558927
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64803291 eV

  energy without entropy =       -0.64803291


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


   POT+DIJ:  cpu time      0.3269: real time      0.3269
    HAMIL1:  cpu time      0.3166: real time      0.3166
    LRDIAG:  cpu time      0.0430: real time      0.0430
    LRDIIS:  cpu time      1.3442: real time      1.3443
    LRDIAG:  cpu time      0.0379: real time      0.0379
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2724: real time      2.2726

 Broyden mixing:
  rms(total) = 0.17723E-03    rms(broyden)= 0.17723E-03
  rms(prec ) = 0.36500E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8725
  3.1224  2.5202  2.1062  1.5501  0.9679  0.9679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07185073
  -V(xc)+E(xc)   XCENC  =         0.00061073
  PAW double counting   =         0.47075704       -0.47193288
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57565895
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64807480 eV

  energy without entropy =       -0.64807480


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


   POT+DIJ:  cpu time      0.3275: real time      0.3275
    HAMIL1:  cpu time      0.3164: real time      0.3164
    LRDIAG:  cpu time      0.0430: real time      0.0430
    LRDIIS:  cpu time      1.3093: real time      1.3093
    LRDIAG:  cpu time      0.0381: real time      0.0381
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2374: real time      2.2376

 Broyden mixing:
  rms(total) = 0.55488E-04    rms(broyden)= 0.55488E-04
  rms(prec ) = 0.68415E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7800
  3.0955  2.4604  2.2135  1.5756  0.9414  1.0867  1.0867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07186005
  -V(xc)+E(xc)   XCENC  =         0.00061059
  PAW double counting   =         0.47161703       -0.47279498
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57563802
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64806543 eV

  energy without entropy =       -0.64806543


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


   POT+DIJ:  cpu time      0.3273: real time      0.3273
    HAMIL1:  cpu time      0.3164: real time      0.3165
    LRDIAG:  cpu time      0.0429: real time      0.0429
    LRDIIS:  cpu time      1.0854: real time      1.0855
    LRDIAG:  cpu time      0.0376: real time      0.0376
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0129: real time      2.0131

 Broyden mixing:
  rms(total) = 0.15919E-04    rms(broyden)= 0.15919E-04
  rms(prec ) = 0.36733E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8698
  3.1228  2.7790  2.4686  2.0783  1.5243  1.0165  1.0165  0.9526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07186616
  -V(xc)+E(xc)   XCENC  =         0.00061065
  PAW double counting   =         0.47207336       -0.47325132
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57563708
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64807055 eV

  energy without entropy =       -0.64807055


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


   POT+DIJ:  cpu time      0.3278: real time      0.3278
    HAMIL1:  cpu time      0.3165: real time      0.3165
    LRDIAG:  cpu time      0.0431: real time      0.0431
    LRDIIS:  cpu time      1.0209: real time      1.0210
    LRDIAG:  cpu time      0.0379: real time      0.0379
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9493: real time      1.9495

 Broyden mixing:
  rms(total) = 0.25000E-05    rms(broyden)= 0.25000E-05
  rms(prec ) = 0.34136E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7598
  3.1306  2.7785  2.4604  2.0859  1.5295  1.0089  1.0089  0.9178  0.9178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07186395
  -V(xc)+E(xc)   XCENC  =         0.00061060
  PAW double counting   =         0.47218856       -0.47336638
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57563520
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64806638 eV

  energy without entropy =       -0.64806638


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


   POT+DIJ:  cpu time      0.3244: real time      0.3244
    HAMIL1:  cpu time      0.3173: real time      0.3173
    LRDIAG:  cpu time      0.0427: real time      0.0427
    LRDIIS:  cpu time      0.7256: real time      0.7256
    LRDIAG:  cpu time      0.0380: real time      0.0380
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6517: real time      1.6518

 Broyden mixing:
  rms(total) = 0.88372E-06    rms(broyden)= 0.88372E-06
  rms(prec ) = 0.21960E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8718
  3.1714  2.8950  2.5978  2.4156  2.1031  1.5218  1.0183  1.0183  0.9883  0.9883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07186399
  -V(xc)+E(xc)   XCENC  =         0.00061060
  PAW double counting   =         0.47216949       -0.47334731
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57563499
  ---------------------------------------------------
  free energy    TOTEN  =        -0.64806620 eV

  energy without entropy =       -0.64806620


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


 change of polarisation eV/A/(eV/A) component  3 :     0.227     0.213     1.196
 dielectric tensor                  component  3 :     0.987     0.925     6.189


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


    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0329: real time      0.0329
    STRESS:  cpu time      0.5102: real time      0.5102
    FORCOR:  cpu time      0.0334: real time      0.0334
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0330: real time      0.0330
    STRESS:  cpu time      0.5122: real time      0.5122
    FORCOR:  cpu time      0.0336: real time      0.0336
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORNLD:  cpu time      0.3638: real time      0.3638

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (e Angst)
 -----------------------------------------------------------------------------
    -0.00103 -1.81480  0.00000           (  0.00000  0.02655  0.00000)
    -1.81480 -0.00103 -0.00000           (  0.02655  0.00000 -0.00000)
     0.00000 -0.00000  0.00044           (  0.00000 -0.00000 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00040 -0.69734  0.00000
    -0.69734 -0.00040 -0.00000
     0.00000 -0.00000  0.00017


      POSITION         DIRECTION 3           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.37613      1.37613      1.37613     0.00000  0.00000 -2.12047 (  0.81541  6.00000)
      0.00000      0.00000      0.00000    -0.00000 -0.00000  2.08352 ( -8.05267 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):   0.00000  0.00000 -0.03695




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


  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.5045000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7522500000,   2.7522500000)
 A2 = (   2.7522500000,   0.0000000000,   2.7522500000)
 A3 = (   2.7522500000,   2.7522500000,   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)
 ------------------------------------------------------
           6.188872    -0.000000    -0.000000
          -0.000000     6.188872     0.000000
          -0.000000     0.000000     6.188872
 ------------------------------------------------------



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


 Linear response:
   Degrees of freedom DOF   =            2
 Linear response progress:
  Degree of freedom:   1/  2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.5045000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7522500000,   2.7522500000)
 A2 = (   2.7522500000,   0.0000000000,   2.7522500000)
 A3 = (   2.7522500000,   2.7522500000,   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      0.6821: real time      0.6822
    HAMIL1:  cpu time      0.3195: real time      0.3195
    LRDIAG:  cpu time      0.0389: real time      0.0389
    LRDIIS:  cpu time      1.7261: real time      1.7262
    LRDIAG:  cpu time      0.0385: real time      0.0385
    --------------------------------------------
      LOOP:  cpu time      2.8059: real time      2.8063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05016633
  -V(xc)+E(xc)   XCENC  =         0.00018017
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05714016
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10712633 eV

  energy without entropy =       -0.10712633


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


   POT+DIJ:  cpu time      0.6728: real time      0.6728
    HAMIL1:  cpu time      0.3137: real time      0.3137
    LRDIAG:  cpu time      0.0382: real time      0.0382
    LRDIIS:  cpu time      1.1496: real time      1.1496
    LRDIAG:  cpu time      0.0383: real time      0.0383
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.4211: real time      2.4213

 Broyden mixing:
  rms(total) = 0.76550E+00    rms(broyden)= 0.76545E+00
  rms(prec ) = 0.13263E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05016633
  -V(xc)+E(xc)   XCENC  =         0.00018017
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05500471
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10499087 eV

  energy without entropy =       -0.10499087


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


   POT+DIJ:  cpu time      0.6714: real time      0.6714
    HAMIL1:  cpu time      0.3098: real time      0.3098
    LRDIAG:  cpu time      0.0379: real time      0.0379
    LRDIIS:  cpu time      1.2759: real time      1.2759
    LRDIAG:  cpu time      0.0381: real time      0.0381
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.5422: real time      2.5423

 Broyden mixing:
  rms(total) = 0.38101E+00    rms(broyden)= 0.38101E+00
  rms(prec ) = 0.69867E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8093
  1.8093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05191495
  -V(xc)+E(xc)   XCENC  =         0.00018666
  PAW double counting   =         0.00095522       -0.00095536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05368631
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10541474 eV

  energy without entropy =       -0.10541474


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


   POT+DIJ:  cpu time      0.6719: real time      0.6719
    HAMIL1:  cpu time      0.3139: real time      0.3139
    LRDIAG:  cpu time      0.0381: real time      0.0381
    LRDIIS:  cpu time      1.2922: real time      1.2922
    LRDIAG:  cpu time      0.0380: real time      0.0380
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.5633: real time      2.5635

 Broyden mixing:
  rms(total) = 0.76730E-01    rms(broyden)= 0.76730E-01
  rms(prec ) = 0.14426E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8653
  1.2928  2.4378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05359065
  -V(xc)+E(xc)   XCENC  =         0.00019378
  PAW double counting   =         0.00270651       -0.00270655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05249695
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10589387 eV

  energy without entropy =       -0.10589387


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


   POT+DIJ:  cpu time      0.6716: real time      0.6716
    HAMIL1:  cpu time      0.3189: real time      0.3189
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      1.3393: real time      1.3393
    LRDIAG:  cpu time      0.0385: real time      0.0386
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.6164: real time      2.6166

 Broyden mixing:
  rms(total) = 0.45850E-01    rms(broyden)= 0.45850E-01
  rms(prec ) = 0.50913E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7697
  2.5462  0.8387  1.9242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05357678
  -V(xc)+E(xc)   XCENC  =         0.00019422
  PAW double counting   =         0.00264177       -0.00264146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05256049
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10594274 eV

  energy without entropy =       -0.10594274


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


   POT+DIJ:  cpu time      0.6748: real time      0.6748
    HAMIL1:  cpu time      0.3166: real time      0.3166
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      1.3189: real time      1.3190
    LRDIAG:  cpu time      0.0381: real time      0.0381
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.5962: real time      2.5964

 Broyden mixing:
  rms(total) = 0.24627E-01    rms(broyden)= 0.24627E-01
  rms(prec ) = 0.27794E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8679
  0.9770  1.5255  2.4845  2.4845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05349854
  -V(xc)+E(xc)   XCENC  =         0.00019397
  PAW double counting   =         0.00233269       -0.00233227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05262622
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10593037 eV

  energy without entropy =       -0.10593037


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


   POT+DIJ:  cpu time      0.6727: real time      0.6728
    HAMIL1:  cpu time      0.3180: real time      0.3180
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      1.3104: real time      1.3105
    LRDIAG:  cpu time      0.0383: real time      0.0383
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.5877: real time      2.5879

 Broyden mixing:
  rms(total) = 0.12539E-02    rms(broyden)= 0.12539E-02
  rms(prec ) = 0.23024E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7192
  2.7424  2.3925  1.5205  1.0273  0.9133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05353398
  -V(xc)+E(xc)   XCENC  =         0.00019403
  PAW double counting   =         0.00205377       -0.00205330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05259406
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10593353 eV

  energy without entropy =       -0.10593353


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


   POT+DIJ:  cpu time      0.6769: real time      0.6769
    HAMIL1:  cpu time      0.3156: real time      0.3156
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      1.3564: real time      1.3565
    LRDIAG:  cpu time      0.0377: real time      0.0377
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.6342: real time      2.6344

 Broyden mixing:
  rms(total) = 0.35230E-03    rms(broyden)= 0.35230E-03
  rms(prec ) = 0.75286E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8625
  2.9145  2.3651  2.3651  1.5748  0.9989  0.9566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05353018
  -V(xc)+E(xc)   XCENC  =         0.00019402
  PAW double counting   =         0.00204393       -0.00204346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.05259770
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10593338 eV

  energy without entropy =       -0.10593338

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.4165      0.00000
      3       0.0007      0.00000
      4      -0.4171      0.00000
      5      -0.0000      0.00000
      6      -0.0000      0.00000
      7      -0.0001      0.00000
      8      -0.6016      0.00000
      9       0.6031     -0.00000
     10       0.0002      0.00000
     11       0.0384      0.00000
     12       0.3108      0.00000
     13      -0.3487      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      -0.0281      0.00000
      2       0.4389      0.00000
      3       0.1317      0.00000
      4      -0.6212      0.00000
      5       0.0183      0.00000
      6       0.0060      0.00000
      7       0.6742      0.00000
      8      -0.9313      0.00000
      9       0.5613      0.00000
     10      -0.2117      0.00000
     11      -0.3436      0.00000
     12       0.7062      0.00000
     13      -0.8957      0.00000
     14       0.3136      0.00000
     15       0.4137      0.00000
     16       0.2015      0.00000

 k-point   3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.1078      0.00000
      2      -0.0566      0.00000
      3      -0.5838      0.00000
      4       0.4768      0.00000
      5       0.0624      0.00000
      6      -0.0003      0.00000
      7       0.8424      0.00000
      8      -1.0157      0.00000
      9       1.0926      0.00000
     10      -0.7001      0.00000
     11       1.2604      0.00000
     12      -2.4439      0.00000
     13      -0.2547      0.00000
     14      -0.0311      0.00000
     15       1.4099      0.00000
     16      -0.2243      0.00000

 k-point   4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.1943      0.00000
      2      -0.2056      0.00000
      3      -0.5252      0.00000
      4       0.3709      0.00000
      5       0.0828      0.00000
      6      -0.0320      0.00000
      7       1.1045      0.00000
      8      -1.0844      0.00000
      9       1.4751      0.00000
     10      -0.9077      0.00000
     11       1.5740      0.00000
     12      -3.0191      0.00000
     13      -0.4954      0.00000
     14       0.1053      0.00000
     15      -0.3815      0.00000
     16       1.0931      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      -0.0730      0.00000
      2      -0.0287      0.00000
      3      -0.1319      0.00000
      4      -0.0034      0.00000
      5       0.0482      0.00000
      6       0.0295      0.00000
      7       0.9740      0.00000
      8       0.3527      0.00000
      9      -0.8380      0.00000
     10      -0.2635      0.00000
     11       0.0377      0.00000
     12      -0.5190      0.00000
     13      -1.0836      0.00000
     14       0.6683      0.00000
     15       0.9505      0.00000
     16       0.0136      0.00000

 k-point   7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.1538      0.00000
      2      -0.3706      0.00000
      3      -0.2371      0.00000
      4       0.0990      0.00000
      5       0.0434      0.00000
      6       0.2138      0.00000
      7       1.1963      0.00000
      8      -0.8110      0.00000
      9       0.6158      0.00000
     10      -0.6042      0.00000
     11       0.6203      0.00000
     12      -1.6394      0.00000
     13      -1.0919      0.00000
     14       0.9267      0.00000
     15      -0.2915      0.00000
     16       0.9723      0.00000

 k-point   8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.1631      0.00000
      2      -0.3617      0.00000
      3      -0.2417      0.00000
      4      -0.0779      0.00000
      5       0.0498      0.00000
      6       0.1833      0.00000
      7       1.2741      0.00000
      8      -0.6449      0.00000
      9       0.6350      0.00000
     10      -0.6765      0.00000
     11       0.3985      0.00000
     12      -1.6362      0.00000
     13      -0.6520      0.00000
     14       1.0353      0.00000
     15       0.9042      0.00000
     16      -0.7224      0.00000

 k-point   9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0820      0.00000
      2      -0.3554      0.00000
      3      -0.1394      0.00000
      4       0.3750      0.00000
      5       0.0390      0.00000
      6       0.0012      0.00000
      7       0.6576      0.00000
      8      -0.4422      0.00000
      9       0.3829      0.00000
     10      -0.5373      0.00000
     11       0.3112      0.00000
     12      -0.0766      0.00000
     13      -1.2030      0.00000
     14       0.8665      0.00000
     15      -0.0302      0.00000
     16      -0.1353      0.00000

 k-point  10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0006      0.00000
      2       0.0000      0.00000
      3       0.0001      0.00000
      4      -0.0000      0.00000
      5      -0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0003      0.00000
      8       0.0004      0.00000
      9       0.0005      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      -0.0705      0.00000
      2      -0.1079      0.00000
      3      -0.1153      0.00000
      4      -0.1393      0.00000
      5       0.0201      0.00000
      6       0.1862      0.00000
      7       0.9605      0.00000
      8      -0.8236      0.00000
      9       0.2485      0.00000
     10      -0.1247      0.00000
     11       0.2136      0.00000
     12      -0.8536      0.00000
     13      -1.0891      0.00000
     14       0.6944      0.00000
     15       0.8820      0.00000
     16       0.9015      0.00000

 k-point  13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0760      0.00000
      2      -0.1333      0.00000
      3      -0.1201      0.00000
      4      -0.1685      0.00000
      5       0.0263      0.00000
      6       0.0743      0.00000
      7       1.1258      0.00000
      8      -0.7806      0.00000
      9       0.2546      0.00000
     10      -0.1522      0.00000
     11       0.2865      0.00000
     12      -1.0560      0.00000
     13      -1.0151      0.00000
     14       0.9145      0.00000
     15       0.6735      0.00000
     16       0.6015      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       0.0003      0.00000

 k-point  15 :       0.4286    0.4286    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       0.0002      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       0.0000      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       0.0001      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       0.0003      0.00000

 k-point  17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.1463      0.00000
      2      -0.2749      0.00000
      3      -0.3236      0.00000
      4       0.0863      0.00000
      5       0.0971      0.00000
      6       0.1596      0.00000
      7       1.5795      0.00000
      8       0.4543      0.00000
      9      -1.2253      0.00000
     10      -0.0529      0.00000
     11      -0.0361      0.00000
     12      -2.2402      0.00000
     13       0.5913      0.00000
     14      -0.4316      0.00000
     15       1.8298      0.00000
     16       1.8498      0.00000

 k-point  18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.1614      0.00000
      2      -0.2292      0.00000
      3      -0.5096      0.00000
      4      -0.1220      0.00000
      5       0.0843      0.00000
      6       0.2887      0.00000
      7       1.4978      0.00000
      8       0.5873      0.00000
      9      -0.9797      0.00000
     10      -0.3583      0.00000
     11      -0.6836      0.00000
     12      -1.0418      0.00000
     13       0.1106      0.00000
     14       0.6343      0.00000
     15       0.6949      0.00000
     16       0.6272      0.00000

 k-point  19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.0745      0.00000
      2      -0.0784      0.00000
      3      -0.3135      0.00000
      4      -0.0781      0.00000
      5       0.0479      0.00000
      6       0.1345      0.00000
      7       1.0012      0.00000
      8       0.4892      0.00000
      9      -1.0014      0.00000
     10       0.1074      0.00000
     11       0.0006      0.00000
     12      -1.7168      0.00000
     13       0.6310      0.00000
     14       0.1729      0.00000
     15       0.5003      0.00000
     16       1.0777      0.00000

 k-point  20 :      -0.2857    0.4286    0.1429
  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       0.0004      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       0.0292      0.00000
      2      -0.4388      0.00000
      3       0.4363      0.00000
      4       0.0533      0.00000
      5      -0.0088      0.00000
      6      -0.0156      0.00000
      7      -0.6734      0.00000
      8      -0.0967      0.00000
      9       0.4686      0.00000
     10       0.2122      0.00000
     11       0.3440      0.00000
     12       0.4905      0.00000
     13      -0.3003      0.00000
     14      -0.3281      0.00000
     15      -0.3983      0.00000
     16      -0.2013      0.00000

 k-point  22 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.1089      0.00000
      2       0.4542      0.00000
      3       0.1864      0.00000
      4      -0.4768      0.00000
      5      -0.0152      0.00000
      6      -0.0470      0.00000
      7      -0.8418      0.00000
      8      -0.5258      0.00000
      9       0.4508      0.00000
     10       0.7005      0.00000
     11       1.4363      0.00000
     12      -0.2521      0.00000
     13       0.2553      0.00000
     14      -0.7349      0.00000
     15      -0.6430      0.00000
     16       0.2245      0.00000

 k-point  23 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.1955      0.00000
      2       0.4466      0.00000
      3       0.2843      0.00000
      4      -0.3708      0.00000
      5       0.0034      0.00000
      6      -0.0543      0.00000
      7      -1.1040      0.00000
      8      -0.8087      0.00000
      9       0.4199      0.00000
     10       0.9081      0.00000
     11       1.5620      0.00000
     12      -0.1163      0.00000
     13       0.4960      0.00000
     14      -0.1050      0.00000
     15       0.1223      0.00000
     16      -0.8328      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       0.6342      0.00000
      4      -0.6341      0.00000
      5      -0.0000      0.00000
      6      -0.0001      0.00000
      7       0.0004      0.00000
      8      -0.7873      0.00000
      9       0.7883      0.00000
     10       0.0003      0.00000
     11       0.0001      0.00000
     12       0.5189      0.00000
     13      -0.5184      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       0.0336      0.00000
      2       0.0305      0.00000
      3       0.6213      0.00000
      4      -0.6184      0.00000
      5      -0.0154      0.00000
      6       0.0038      0.00000
      7      -0.2708      0.00000
      8       0.7687      0.00000
      9      -0.8326      0.00000
     10       0.6779      0.00000
     11      -0.2529      0.00000
     12       0.9599      0.00000
     13      -0.8086      0.00000
     14      -0.4204      0.00000
     15       0.0713      0.00000
     16       0.8120      0.00000

 k-point  26 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
      1       0.0741      0.00000
      2       0.0288      0.00000
      3       0.1319      0.00000
      4       0.0034      0.00000
      5      -0.0483      0.00000
      6      -0.0296      0.00000
      7      -0.9734      0.00000
      8      -0.3518      0.00000
      9       0.8389      0.00000
     10       0.2641      0.00000
     11      -0.0373      0.00000
     12       0.5194      0.00000
     13       1.0839      0.00000
     14      -0.6679      0.00000
     15      -0.9500      0.00000
     16      -0.0134      0.00000

 k-point  27 :       0.1429   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.0325      0.00000
      2      -0.0305      0.00000
      3      -0.6213      0.00000
      4       0.6185      0.00000
      5       0.0154      0.00000
      6      -0.0039      0.00000
      7       0.2715      0.00000
      8      -0.7678      0.00000
      9       0.8335      0.00000
     10      -0.6773      0.00000
     11       0.2531      0.00000
     12      -0.9595      0.00000
     13       0.8090      0.00000
     14       0.4209      0.00000
     15      -0.0708      0.00000
     16      -0.8118      0.00000

 k-point  28 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.1240      0.00000
      2       0.2139      0.00000
      3       0.5666      0.00000
      4      -0.6375      0.00000
      5       0.0250      0.00000
      6      -0.0381      0.00000
      7      -0.6586      0.00000
      8      -1.1146      0.00000
      9       0.8693      0.00000
     10       0.9559      0.00000
     11       1.6161      0.00000
     12      -1.3312      0.00000
     13      -0.3232      0.00000
     14      -0.0697      0.00000
     15       0.0924      0.00000
     16       0.9280      0.00000

 k-point  29 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
      1       0.1550      0.00000
      2       0.3707      0.00000
      3       0.2371      0.00000
      4      -0.0990      0.00000
      5      -0.0434      0.00000
      6      -0.2138      0.00000
      7      -1.1958      0.00000
      8       0.8118      0.00000
      9      -0.6149      0.00000
     10       0.6047      0.00000
     11      -0.6200      0.00000
     12       1.6397      0.00000
     13       1.0926      0.00000
     14      -0.9263      0.00000
     15       0.2919      0.00000
     16      -0.9718      0.00000

 k-point  30 :       0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.1228      0.00000
      2      -0.2138      0.00000
      3      -0.5666      0.00000
      4       0.6375      0.00000
      5      -0.0251      0.00000
      6       0.0381      0.00000
      7       0.6592      0.00000
      8       1.1155      0.00000
      9      -0.8684      0.00000
     10      -0.9554      0.00000
     11      -1.6158      0.00000
     12       1.3316      0.00000
     13       0.3237      0.00000
     14       0.0702      0.00000
     15      -0.0921      0.00000
     16      -0.9274      0.00000

 k-point  31 :       0.0000   -0.4286    0.1429
  band No.  band energies     occupation 
      1       0.2005      0.00000
      2       0.2811      0.00000
      3       0.5389      0.00000
      4      -0.0542      0.00000
      5       0.0218      0.00000
      6      -0.2182      0.00000
      7      -1.3880      0.00000
      8      -1.1690      0.00000
      9       1.0088      0.00000
     10       0.8637      0.00000
     11       2.2576      0.00000
     12      -1.6727      0.00000
     13       0.7044      0.00000
     14      -0.6141      0.00000
     15       0.8689      0.00000
     16      -1.3245      0.00000

 k-point  32 :       0.1429    0.0000   -0.4286
  band No.  band energies     occupation 
      1       0.1643      0.00000
      2       0.3617      0.00000
      3       0.2417      0.00000
      4       0.0778      0.00000
      5      -0.0499      0.00000
      6      -0.1833      0.00000
      7      -1.2736      0.00000
      8       0.6457      0.00000
      9      -0.6341      0.00000
     10       0.6770      0.00000
     11      -0.3981      0.00000
     12       1.6365      0.00000
     13       0.6527      0.00000
     14      -1.0349      0.00000
     15      -0.9036      0.00000
     16       0.7227      0.00000

 k-point  33 :      -0.5714   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.1993      0.00000
      2      -0.2811      0.00000
      3      -0.5388      0.00000
      4       0.0542      0.00000
      5      -0.0219      0.00000
      6       0.2182      0.00000
      7       1.3885      0.00000
      8       1.1699      0.00000
      9      -1.0079      0.00000
     10      -0.8632      0.00000
     11      -2.2573      0.00000
     12       1.6730      0.00000
     13      -0.7038      0.00000
     14       0.6144      0.00000
     15      -0.8684      0.00000
     16       1.3249      0.00000

 k-point  34 :       0.0000   -0.2857    0.1429
  band No.  band energies     occupation 
      1       0.1812      0.00000
      2       0.2935      0.00000
      3       0.5731      0.00000
      4      -0.3747      0.00000
      5      -0.0151      0.00000
      6      -0.1979      0.00000
      7      -1.3894      0.00000
      8      -0.8609      0.00000
      9       1.1020      0.00000
     10       0.6420      0.00000
     11       2.1394      0.00000
     12       1.2537      0.00000
     13      -1.7744      0.00000
     14       0.4818      0.00000
     15      -1.0304      0.00000
     16      -0.9315      0.00000

 k-point  35 :       0.1429    0.0000   -0.2857
  band No.  band energies     occupation 
      1       0.0831      0.00000
      2       0.3557      0.00000
      3       0.1391      0.00000
      4      -0.3749      0.00000
      5      -0.0390      0.00000
      6      -0.0012      0.00000
      7      -0.6571      0.00000
      8       0.4430      0.00000
      9      -0.3819      0.00000
     10       0.5379      0.00000
     11      -0.3108      0.00000
     12       0.0775      0.00000
     13       1.2029      0.00000
     14      -0.8661      0.00000
     15       0.0305      0.00000
     16       0.1358      0.00000

 k-point  36 :      -0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.1801      0.00000
      2      -0.2934      0.00000
      3      -0.5730      0.00000
      4       0.3748      0.00000
      5       0.0150      0.00000
      6       0.1979      0.00000
      7       1.3899      0.00000
      8       0.8617      0.00000
      9      -1.1011      0.00000
     10      -0.6415      0.00000
     11      -2.1390      0.00000
     12      -1.2531      0.00000
     13       1.7747      0.00000
     14      -0.4814      0.00000
     15       1.0307      0.00000
     16       0.9319      0.00000

 k-point  37 :       0.0000   -0.1429    0.1429
  band No.  band energies     occupation 
      1       0.1013      0.00000
      2      -0.4482      0.00000
      3       0.6047      0.00000
      4       0.0590      0.00000
      5      -0.0222      0.00000
      6      -0.0761      0.00000
      7      -1.3836      0.00000
      8      -0.4013      0.00000
      9       1.0853      0.00000
     10       0.2817      0.00000
     11       1.1302      0.00000
     12      -1.2318      0.00000
     13       1.8446      0.00000
     14      -0.0903      0.00000
     15      -1.5582      0.00000
     16      -1.0184      0.00000

 k-point  38 :      -0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.1002      0.00000
      2       0.4483      0.00000
      3      -0.6047      0.00000
      4      -0.0590      0.00000
      5       0.0221      0.00000
      6       0.0761      0.00000
      7       1.3843      0.00000
      8       0.4022      0.00000
      9      -1.0843      0.00000
     10      -0.2812      0.00000
     11      -1.1297      0.00000
     12       1.2322      0.00000
     13      -1.8443      0.00000
     14       0.0907      0.00000
     15       1.5586      0.00000
     16       1.0185      0.00000

 k-point  39 :       0.0000    0.2857    0.2857
  band No.  band energies     occupation 
      1       0.0006      0.00000
      2       0.0000      0.00000
      3       0.6548      0.00000
      4      -0.6547      0.00000
      5      -0.0000      0.00000
      6      -0.0001      0.00000
      7       0.0003      0.00000
      8      -0.6050      0.00000
      9       0.6059      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0003      0.00000
     13       0.6520      0.00000
     14      -0.6515      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       0.0390      0.00000
      2       0.1255      0.00000
      3       0.6401      0.00000
      4      -0.6908      0.00000
      5       0.0064      0.00000
      6      -0.0345      0.00000
      7      -0.1487      0.00000
      8      -0.8205      0.00000
      9       0.6117      0.00000
     10       1.8951      0.00000
     11      -1.4438      0.00000
     12       0.3190      0.00000
     13      -1.0804      0.00000
     14       0.5795      0.00000
     15       0.5936      0.00000
     16       0.1550      0.00000

 k-point  41 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
      1       0.0718      0.00000
      2       0.1080      0.00000
      3       0.1153      0.00000
      4       0.1394      0.00000
      5      -0.0201      0.00000
      6      -0.1862      0.00000
      7      -0.9600      0.00000
      8       0.8244      0.00000
      9      -0.2477      0.00000
     10       0.1250      0.00000
     11      -0.2131      0.00000
     12       0.8541      0.00000
     13       1.0896      0.00000
     14      -0.6938      0.00000
     15      -0.8814      0.00000
     16      -0.9011      0.00000

 k-point  42 :       0.1429   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.0378      0.00000
      2      -0.1254      0.00000
      3      -0.6401      0.00000
      4       0.6909      0.00000
      5      -0.0065      0.00000
      6       0.0345      0.00000
      7       0.1492      0.00000
      8       0.8213      0.00000
      9      -0.6109      0.00000
     10      -1.8949      0.00000
     11       1.4442      0.00000
     12      -0.3184      0.00000
     13       1.0809      0.00000
     14      -0.5789      0.00000
     15      -0.5930      0.00000
     16      -0.1546      0.00000

 k-point  43 :       0.0000   -0.4286    0.2857
  band No.  band energies     occupation 
      1       0.1314      0.00000
      2       0.3094      0.00000
      3       0.6082      0.00000
      4      -0.4003      0.00000
      5      -0.0052      0.00000
      6      -0.0866      0.00000
      7      -0.9476      0.00000
      8      -0.9462      0.00000
      9       0.7567      0.00000
     10       1.9143      0.00000
     11      -0.2614      0.00000
     12       0.2163      0.00000
     13      -1.7068      0.00000
     14       0.2693      0.00000
     15       1.0890      0.00000
     16      -0.5480      0.00000

 k-point  44 :       0.2857    0.0000   -0.4286
  band No.  band energies     occupation 
      1       0.0772      0.00000
      2       0.1334      0.00000
      3       0.1201      0.00000
      4       0.1684      0.00000
      5      -0.0263      0.00000
      6      -0.0742      0.00000
      7      -1.1252      0.00000
      8       0.7812      0.00000
      9      -0.2537      0.00000
     10       0.1526      0.00000
     11      -0.2859      0.00000
     12       1.0566      0.00000
     13       1.0155      0.00000
     14      -0.9140      0.00000
     15      -0.6730      0.00000
     16      -0.6009      0.00000

 k-point  45 :      -0.7143   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.1301      0.00000
      2      -0.3093      0.00000
      3      -0.6082      0.00000
      4       0.4003      0.00000
      5       0.0051      0.00000
      6       0.0866      0.00000
      7       0.9482      0.00000
      8       0.9470      0.00000
      9      -0.7559      0.00000
     10      -1.9140      0.00000
     11       0.2619      0.00000
     12      -0.2157      0.00000
     13       1.7073      0.00000
     14      -0.2688      0.00000
     15      -1.0884      0.00000
     16       0.5486      0.00000

 k-point  46 :       0.0000   -0.2857    0.2857
  band No.  band energies     occupation 
      1       0.1972      0.00000
      2       0.3622      0.00000
      3       0.5904      0.00000
      4       0.0969      0.00000
      5      -0.0264      0.00000
      6      -0.4924      0.00000
      7      -1.6918      0.00000
      8      -0.6688      0.00000
      9       0.9603      0.00000
     10       1.4993      0.00000
     11       0.7441      0.00000
     12       1.5660      0.00000
     13      -2.1542      0.00000
     14       1.0598      0.00000
     15      -1.6775      0.00000
     16      -1.8471      0.00000

 k-point  47 :      -0.5714   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.1959      0.00000
      2      -0.3621      0.00000
      3      -0.5903      0.00000
      4      -0.0969      0.00000
      5       0.0263      0.00000
      6       0.4924      0.00000
      7       1.6923      0.00000
      8       0.6695      0.00000
      9      -0.9594      0.00000
     10      -1.4989      0.00000
     11      -0.7435      0.00000
     12      -1.5654      0.00000
     13       2.1546      0.00000
     14      -1.0593      0.00000
     15       1.6778      0.00000
     16       1.8478      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       0.6826      0.00000
      4      -0.6825      0.00000
      5      -0.0001      0.00000
      6      -0.0000      0.00000
      7       0.0002      0.00000
      8      -0.4888      0.00000
      9       0.4896      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0004      0.00000
     13       1.1435      0.00000
     14      -1.1430      0.00000
     15       0.0003      0.00000
     16      -0.2731      0.00000

 k-point  49 :       0.0000   -0.4286    0.4286
  band No.  band energies     occupation 
      1       0.0408      0.00000
      2       0.1458      0.00000
      3       0.6724      0.00000
      4      -0.6575      0.00000
      5      -0.0115      0.00000
      6      -0.0235      0.00000
      7      -0.2108      0.00000
      8      -0.7793      0.00000
      9       0.5492      0.00000
     10       1.8263      0.00000
     11      -1.3798      0.00000
     12      -0.3767      0.00000
     13      -1.7121      0.00000
     14       2.0302      0.00000
     15       1.2584      0.00000
     16      -1.5142      0.00000

 k-point  50 :      -0.8571   -0.4286   -0.4286
  band No.  band energies     occupation 
      1      -0.0396      0.00000
      2      -0.1457      0.00000
      3      -0.6723      0.00000
      4       0.6575      0.00000
      5       0.0114      0.00000
      6       0.0235      0.00000
      7       0.2113      0.00000
      8       0.7800      0.00000
      9      -0.5484      0.00000
     10      -1.8261      0.00000
     11       1.3801      0.00000
     12       0.3775      0.00000
     13       1.7126      0.00000
     14      -2.0297      0.00000
     15      -1.2578      0.00000
     16       1.5149      0.00000

 k-point  51 :       0.1429    0.4286    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       0.0003      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       0.0002      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       0.0000      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       0.0004      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       0.0002      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       0.1475      0.00000
      2       0.2750      0.00000
      3       0.3236      0.00000
      4      -0.0863      0.00000
      5      -0.0972      0.00000
      6      -0.1596      0.00000
      7      -1.5789      0.00000
      8      -0.4535      0.00000
      9       1.2262      0.00000
     10       0.0535      0.00000
     11       0.0364      0.00000
     12       2.2405      0.00000
     13      -0.5908      0.00000
     14       0.4321      0.00000
     15      -1.8292      0.00000
     16      -1.8494      0.00000

 k-point  54 :       0.1429   -0.4286    0.2857
  band No.  band energies     occupation 
      1       0.0912      0.00000
      2       0.1507      0.00000
      3       0.3864      0.00000
      4      -0.2422      0.00000
      5       0.0214      0.00000
      6      -0.1179      0.00000
      7      -0.6797      0.00000
      8      -0.2680      0.00000
      9       0.3141      0.00000
     10       0.6699      0.00000
     11       0.8840      0.00000
     12      -0.6235      0.00000
     13      -0.5086      0.00000
     14       0.2148      0.00000
     15      -0.4443      0.00000
     16       0.9113      0.00000

 k-point  55 :       0.2857    0.1429   -0.4286
  band No.  band energies     occupation 
      1       0.0763      0.00000
      2       0.2630      0.00000
      3      -0.0452      0.00000
      4       0.1748      0.00000
      5      -0.0186      0.00000
      6      -0.1600      0.00000
      7      -1.0332      0.00000
      8       1.3310      0.00000
      9      -0.8387      0.00000
     10       0.7442      0.00000
     11      -1.2716      0.00000
     12       0.7779      0.00000
     13       1.7184      0.00000
     14      -0.4184      0.00000
     15      -1.0793      0.00000
     16      -1.1689      0.00000

 k-point  56 :       0.1429   -0.5714   -0.1429
  band No.  band energies     occupation 
      1       0.1626      0.00000
      2       0.2293      0.00000
      3       0.5097      0.00000
      4       0.1220      0.00000
      5      -0.0843      0.00000
      6      -0.2886      0.00000
      7      -1.4973      0.00000
      8      -0.5866      0.00000
      9       0.9805      0.00000
     10       0.3588      0.00000
     11       0.6839      0.00000
     12       1.0423      0.00000
     13      -0.1100      0.00000
     14      -0.6338      0.00000
     15      -0.6944      0.00000
     16      -0.6266      0.00000

 k-point  57 :      -0.7143   -0.1429   -0.2857
  band No.  band energies     occupation 
      1      -0.0900      0.00000
      2      -0.1506      0.00000
      3      -0.3864      0.00000
      4       0.2423      0.00000
      5      -0.0215      0.00000
      6       0.1179      0.00000
      7       0.6802      0.00000
      8       0.2687      0.00000
      9      -0.3132      0.00000
     10      -0.6694      0.00000
     11      -0.8836      0.00000
     12       0.6239      0.00000
     13       0.5091      0.00000
     14      -0.2144      0.00000
     15       0.4449      0.00000
     16      -0.9108      0.00000

 k-point  58 :       0.5714    0.7143    0.4286
  band No.  band energies     occupation 
      1      -0.0751      0.00000
      2      -0.2629      0.00000
      3       0.0452      0.00000
      4      -0.1748      0.00000
      5       0.0186      0.00000
      6       0.1601      0.00000
      7       1.0338      0.00000
      8      -1.3303      0.00000
      9       0.8396      0.00000
     10      -0.7436      0.00000
     11       1.2720      0.00000
     12      -0.7773      0.00000
     13      -1.7179      0.00000
     14       0.4188      0.00000
     15       1.0797      0.00000
     16       1.1695      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       0.0757      0.00000
      2       0.0784      0.00000
      3       0.3134      0.00000
      4       0.0781      0.00000
      5      -0.0479      0.00000
      6      -0.1344      0.00000
      7      -1.0008      0.00000
      8      -0.4884      0.00000
      9       1.0022      0.00000
     10      -0.1071      0.00000
     11      -0.0000      0.00000
     12       1.7173      0.00000
     13      -0.6305      0.00000
     14      -0.1724      0.00000
     15      -0.4997      0.00000
     16      -1.0771      0.00000

 k-point  62 :       0.1429   -0.2857    0.4286
  band No.  band energies     occupation 
      1       0.0926      0.00000
      2       0.1578      0.00000
      3       0.5066      0.00000
      4      -0.2429      0.00000
      5      -0.0110      0.00000
      6      -0.0134      0.00000
      7      -0.8918      0.00000
      8      -0.9030      0.00000
      9       0.9965      0.00000
     10       1.4200      0.00000
     11      -0.3834      0.00000
     12       0.5199      0.00000
     13      -1.3574      0.00000
     14       0.1760      0.00000
     15       0.5410      0.00000
     16      -0.8574      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      -0.0914      0.00000
      2      -0.1577      0.00000
      3      -0.5066      0.00000
      4       0.2428      0.00000
      5       0.0109      0.00000
      6       0.0134      0.00000
      7       0.8924      0.00000
      8       0.9037      0.00000
      9      -0.9957      0.00000
     10      -1.4196      0.00000
     11       0.3840      0.00000
     12      -0.5195      0.00000
     13       1.3579      0.00000
     14      -0.1755      0.00000
     15      -0.5404      0.00000
     16       0.8581      0.00000


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


    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0336: real time      0.0336
    STRESS:  cpu time      0.5121: real time      0.5121
    FORCOR:  cpu time      0.0331: real time      0.0331
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0333: real time      0.0334
    STRESS:  cpu time      0.5132: real time      0.5132
    FORCOR:  cpu time      0.0330: real time      0.0330
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0334: real time      0.0334
    STRESS:  cpu time      0.5129: real time      0.5129
    FORCOR:  cpu time      0.0334: real time      0.0334
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0334: real time      0.0334
    STRESS:  cpu time      0.5143: real time      0.5143
    FORCOR:  cpu time      0.0336: real time      0.0336
    OFIELD:  cpu time      0.0002: real time      0.0002

 INTERNAL STRAIN TENSOR  FOR ION    1  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
    -0.00197  0.00000  0.00000
     0.00000  0.00740 -3.72860
     0.00000 -3.72860  0.00740


 POSITION                   FORCE-CONSTANT FOR ION    1 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      1.37613      1.37613      1.37613        -4.775268      0.000000     -0.000000
      0.00000      0.00000      0.00000         4.775268     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


 BORN EFFECTIVE CHARGE FOR ION    1 DIRECTION 1 :  -2.120   0.000   0.000
                   rigid augmentation           :   0.815  -0.000  -0.000
                   ionic contribution           :   6.000  -0.000  -0.000
                   Berry contribution           :  -8.936   0.000   0.000


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


 Linear response progress:
  Degree of freedom:   2/  2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.5045000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7522500000,   2.7522500000)
 A2 = (   2.7522500000,   0.0000000000,   2.7522500000)
 A3 = (   2.7522500000,   2.7522500000,   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      0.6727: real time      0.6728
    HAMIL1:  cpu time      0.3205: real time      0.3205
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      1.0507: real time      1.0507
    LRDIAG:  cpu time      0.0380: real time      0.0380
    --------------------------------------------
      LOOP:  cpu time      2.1211: real time      2.1214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00845945
  -V(xc)+E(xc)   XCENC  =         0.00006480
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20321355
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21160820 eV

  energy without entropy =       -0.21160820


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


   POT+DIJ:  cpu time      0.6785: real time      0.6785
    HAMIL1:  cpu time      0.3242: real time      0.3242
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      1.2086: real time      1.2087
    LRDIAG:  cpu time      0.0384: real time      0.0384
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.4972: real time      2.4974

 Broyden mixing:
  rms(total) = 0.52371E+00    rms(broyden)= 0.52360E+00
  rms(prec ) = 0.68398E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00845945
  -V(xc)+E(xc)   XCENC  =         0.00006480
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20158180
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20997645 eV

  energy without entropy =       -0.20997645


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


   POT+DIJ:  cpu time      0.6788: real time      0.6789
    HAMIL1:  cpu time      0.3198: real time      0.3198
    LRDIAG:  cpu time      0.0382: real time      0.0382
    LRDIIS:  cpu time      1.3920: real time      1.3922
    LRDIAG:  cpu time      0.0380: real time      0.0380
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.6761: real time      2.6765

 Broyden mixing:
  rms(total) = 0.30968E+00    rms(broyden)= 0.30967E+00
  rms(prec ) = 0.41400E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4220
  2.4220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00799482
  -V(xc)+E(xc)   XCENC  =         0.00006034
  PAW double counting   =         0.00034910       -0.00034933
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20171595
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20965066 eV

  energy without entropy =       -0.20965066


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


   POT+DIJ:  cpu time      0.6753: real time      0.6754
    HAMIL1:  cpu time      0.3233: real time      0.3233
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      1.3771: real time      1.3771
    LRDIAG:  cpu time      0.0383: real time      0.0383
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.6618: real time      2.6621

 Broyden mixing:
  rms(total) = 0.14175E-01    rms(broyden)= 0.14167E-01
  rms(prec ) = 0.32633E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7623
  0.9876  2.5370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00733719
  -V(xc)+E(xc)   XCENC  =         0.00005410
  PAW double counting   =         0.00195191       -0.00195195
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20191308
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20919621 eV

  energy without entropy =       -0.20919621


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


   POT+DIJ:  cpu time      0.6756: real time      0.6756
    HAMIL1:  cpu time      0.3203: real time      0.3203
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      1.4187: real time      1.4188
    LRDIAG:  cpu time      0.0381: real time      0.0381
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.7004: real time      2.7005

 Broyden mixing:
  rms(total) = 0.82798E-02    rms(broyden)= 0.82792E-02
  rms(prec ) = 0.16258E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0755
  1.0154  2.4936  2.7176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00731418
  -V(xc)+E(xc)   XCENC  =         0.00005384
  PAW double counting   =         0.00204779       -0.00204756
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20192023
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20918034 eV

  energy without entropy =       -0.20918034


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


   POT+DIJ:  cpu time      0.6747: real time      0.6747
    HAMIL1:  cpu time      0.3244: real time      0.3244
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      1.4112: real time      1.4112
    LRDIAG:  cpu time      0.0385: real time      0.0385
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.6965: real time      2.6966

 Broyden mixing:
  rms(total) = 0.16269E-02    rms(broyden)= 0.16268E-02
  rms(prec ) = 0.33127E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8539
  2.6311  2.4653  1.0468  1.2724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00731423
  -V(xc)+E(xc)   XCENC  =         0.00005381
  PAW double counting   =         0.00205748       -0.00205699
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20192064
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20918057 eV

  energy without entropy =       -0.20918057

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.4166      0.00000
      3      -0.0007      0.00000
      4       0.4171      0.00000
      5      -0.0001      0.00000
      6      -0.0000      0.00000
      7       0.0005     -0.00000
      8       0.6016     -0.00000
      9      -0.6023      0.00000
     10      -0.0001      0.00000
     11      -0.0383      0.00000
     12      -0.3109      0.00000
     13       0.3491      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       0.0286      0.00000
      2      -0.4390      0.00000
      3      -0.1317      0.00000
      4       0.6212      0.00000
      5      -0.0184      0.00000
      6      -0.0061      0.00000
      7      -0.6736      0.00000
      8       0.9310      0.00000
      9      -0.5607      0.00000
     10       0.2122      0.00000
     11       0.3439      0.00000
     12      -0.7065      0.00000
     13       0.8960      0.00000
     14      -0.3138      0.00000
     15      -0.4135      0.00000
     16      -0.2007      0.00000

 k-point   3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.1083      0.00000
      2       0.0567      0.00000
      3       0.5839      0.00000
      4      -0.4769      0.00000
      5      -0.0626      0.00000
      6       0.0002      0.00000
      7      -0.8420      0.00000
      8       1.0155      0.00000
      9      -1.0921      0.00000
     10       0.7007      0.00000
     11      -1.2609      0.00000
     12       2.4443      0.00000
     13       0.2549      0.00000
     14       0.0306      0.00000
     15      -1.4094      0.00000
     16       0.2257      0.00000

 k-point   4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.1948      0.00000
      2       0.2058      0.00000
      3       0.5252      0.00000
      4      -0.3710      0.00000
      5      -0.0831      0.00000
      6       0.0320      0.00000
      7      -1.1042      0.00000
      8       1.0842      0.00000
      9      -1.4746      0.00000
     10       0.9083      0.00000
     11      -1.5747      0.00000
     12       3.0196      0.00000
     13       0.4957      0.00000
     14      -0.1041      0.00000
     15       0.3814      0.00000
     16      -1.0926      0.00000

 k-point   5 :       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      -0.0000      0.00000
      5      -0.0000      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       0.0735      0.00000
      2       0.0287      0.00000
      3       0.1319      0.00000
      4       0.0034      0.00000
      5      -0.0483      0.00000
      6      -0.0297      0.00000
      7      -0.9737      0.00000
      8      -0.3523      0.00000
      9       0.8381      0.00000
     10       0.2640      0.00000
     11      -0.0376      0.00000
     12       0.5193      0.00000
     13       1.0837      0.00000
     14      -0.6686      0.00000
     15      -0.9502      0.00000
     16      -0.0127      0.00000

 k-point   7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.1543      0.00000
      2       0.3707      0.00000
      3       0.2373      0.00000
      4      -0.0990      0.00000
      5      -0.0436      0.00000
      6      -0.2139      0.00000
      7      -1.1960      0.00000
      8       0.8110      0.00000
      9      -0.6155      0.00000
     10       0.6047      0.00000
     11      -0.6204      0.00000
     12       1.6396      0.00000
     13       1.0924      0.00000
     14      -0.9272      0.00000
     15       0.2924      0.00000
     16      -0.9718      0.00000

 k-point   8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.1637      0.00000
      2       0.3617      0.00000
      3       0.2418      0.00000
      4       0.0778      0.00000
      5      -0.0500      0.00000
      6      -0.1834      0.00000
      7      -1.2738      0.00000
      8       0.6449      0.00000
      9      -0.6347      0.00000
     10       0.6770      0.00000
     11      -0.3985      0.00000
     12       1.6364      0.00000
     13       0.6522      0.00000
     14      -1.0352      0.00000
     15      -0.9038      0.00000
     16       0.7232      0.00000

 k-point   9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0824      0.00000
      2       0.3554      0.00000
      3       0.1395      0.00000
      4      -0.3751      0.00000
      5      -0.0391      0.00000
      6      -0.0012      0.00000
      7      -0.6573      0.00000
      8       0.4423      0.00000
      9      -0.3825      0.00000
     10       0.5378      0.00000
     11      -0.3111      0.00000
     12       0.0765      0.00000
     13       1.2031      0.00000
     14      -0.8663      0.00000
     15       0.0309      0.00000
     16       0.1356      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      -0.0001      0.00000
      4      -0.0000      0.00000
      5      -0.0001      0.00000
      6      -0.0000      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      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      -0.0001      0.00000
      3      -0.0000      0.00000
      4      -0.0000      0.00000
      5      -0.0000      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0001      0.00000
     12      -0.0001      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000

 k-point  12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0711      0.00000
      2       0.1079      0.00000
      3       0.1153      0.00000
      4       0.1394      0.00000
      5      -0.0202      0.00000
      6      -0.1863      0.00000
      7      -0.9603      0.00000
      8       0.8238      0.00000
      9      -0.2482      0.00000
     10       0.1248      0.00000
     11      -0.2133      0.00000
     12       0.8543      0.00000
     13       1.0893      0.00000
     14      -0.6949      0.00000
     15      -0.8814      0.00000
     16      -0.9014      0.00000

 k-point  13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0765      0.00000
      2       0.1334      0.00000
      3       0.1201      0.00000
      4       0.1684      0.00000
      5      -0.0265      0.00000
      6      -0.0744      0.00000
      7      -1.1255      0.00000
      8       0.7807      0.00000
      9      -0.2542      0.00000
     10       0.1523      0.00000
     11      -0.2863      0.00000
     12       1.0566      0.00000
     13       1.0153      0.00000
     14      -0.9149      0.00000
     15      -0.6731      0.00000
     16      -0.6012      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      -0.0000      0.00000
      4      -0.0000      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0001      0.00000
     12      -0.0000      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      -0.0000      0.00000
      3      -0.0000      0.00000
      4      -0.0000      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      -0.0001      0.00000
     14      -0.0001      0.00000
     15      -0.0000      0.00000
     16      -0.0001      0.00000

 k-point  16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0000      0.00000
      3      -0.0000      0.00000
      4      -0.0000      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      -0.0001      0.00000
     14      -0.0000      0.00000
     15      -0.0001      0.00000
     16      -0.0001      0.00000

 k-point  17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.1468      0.00000
      2       0.2749      0.00000
      3       0.3237      0.00000
      4      -0.0863      0.00000
      5      -0.0972      0.00000
      6      -0.1599      0.00000
      7      -1.5791      0.00000
      8      -0.4540      0.00000
      9       1.2253      0.00000
     10       0.0534      0.00000
     11       0.0361      0.00000
     12       2.2412      0.00000
     13      -0.5916      0.00000
     14       0.4310      0.00000
     15      -1.8293      0.00000
     16      -1.8503      0.00000

 k-point  18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.1619      0.00000
      2       0.2294      0.00000
      3       0.5097      0.00000
      4       0.1220      0.00000
      5      -0.0845      0.00000
      6      -0.2889      0.00000
      7      -1.4974      0.00000
      8      -0.5871      0.00000
      9       0.9796      0.00000
     10       0.3587      0.00000
     11       0.6840      0.00000
     12       1.0425      0.00000
     13      -0.1109      0.00000
     14      -0.6347      0.00000
     15      -0.6948      0.00000
     16      -0.6267      0.00000

 k-point  19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.0750      0.00000
      2       0.0784      0.00000
      3       0.3135      0.00000
      4       0.0781      0.00000
      5      -0.0480      0.00000
      6      -0.1346      0.00000
      7      -1.0010      0.00000
      8      -0.4890      0.00000
      9       1.0016      0.00000
     10      -0.1074      0.00000
     11      -0.0003      0.00000
     12       1.7179      0.00000
     13      -0.6316      0.00000
     14      -0.1730      0.00000
     15      -0.5001      0.00000
     16      -1.0772      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      -0.0000      0.00000
      4      -0.0000      0.00000
      5      -0.0001      0.00000
      6      -0.0000      0.00000
      7      -0.0000      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0001      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0001      0.00000

 k-point  21 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0288      0.00000
      2       0.4388      0.00000
      3      -0.4364      0.00000
      4      -0.0533      0.00000
      5       0.0087      0.00000
      6       0.0156      0.00000
      7       0.6735      0.00000
      8       0.0972      0.00000
      9      -0.4678      0.00000
     10      -0.2123      0.00000
     11      -0.3439      0.00000
     12      -0.4904      0.00000
     13       0.3007      0.00000
     14       0.3286      0.00000
     15       0.3985      0.00000
     16       0.2007      0.00000

 k-point  22 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.1085      0.00000
      2      -0.4543      0.00000
      3      -0.1865      0.00000
      4       0.4768      0.00000
      5       0.0151      0.00000
      6       0.0470      0.00000
      7       0.8419      0.00000
      8       0.5263      0.00000
      9      -0.4500      0.00000
     10      -0.7008      0.00000
     11      -1.4362      0.00000
     12       0.2526      0.00000
     13      -0.2550      0.00000
     14       0.7353      0.00000
     15       0.6434      0.00000
     16      -0.2258      0.00000

 k-point  23 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.1950      0.00000
      2      -0.4468      0.00000
      3      -0.2845      0.00000
      4       0.3709      0.00000
      5      -0.0034      0.00000
      6       0.0544      0.00000
      7       1.1041      0.00000
      8       0.8092      0.00000
      9      -0.4191      0.00000
     10      -0.9084      0.00000
     11      -1.5619      0.00000
     12       0.1169      0.00000
     13      -0.4959      0.00000
     14       0.1041      0.00000
     15      -0.1218      0.00000
     16       0.8329      0.00000

 k-point  24 :       0.0000    0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0000      0.00000
      3      -0.6343      0.00000
      4       0.6342      0.00000
      5      -0.0001      0.00000
      6      -0.0000      0.00000
      7      -0.0001      0.00000
      8       0.7871      0.00000
      9      -0.7873      0.00000
     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12      -0.5192      0.00000
     13       0.5191      0.00000
     14      -0.0000      0.00000
     15      -0.0001      0.00000
     16      -0.0000      0.00000

 k-point  25 :       0.0000    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0332      0.00000
      2      -0.0306      0.00000
      3      -0.6214      0.00000
      4       0.6184      0.00000
      5       0.0154      0.00000
      6      -0.0039      0.00000
      7       0.2710      0.00000
      8      -0.7677      0.00000
      9       0.8326      0.00000
     10      -0.6780      0.00000
     11       0.2531      0.00000
     12      -0.9598      0.00000
     13       0.8094      0.00000
     14       0.4202      0.00000
     15      -0.0708      0.00000
     16      -0.8129      0.00000

 k-point  26 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
      1      -0.0736      0.00000
      2      -0.0288      0.00000
      3      -0.1320      0.00000
      4      -0.0035      0.00000
      5       0.0482      0.00000
      6       0.0296      0.00000
      7       0.9735      0.00000
      8       0.3522      0.00000
      9      -0.8383      0.00000
     10      -0.2641      0.00000
     11       0.0375      0.00000
     12      -0.5193      0.00000
     13      -1.0838      0.00000
     14       0.6685      0.00000
     15       0.9502      0.00000
     16       0.0126      0.00000

 k-point  27 :       0.1429   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.0330      0.00000
      2       0.0305      0.00000
      3       0.6213      0.00000
      4      -0.6186      0.00000
      5      -0.0155      0.00000
      6       0.0038      0.00000
      7      -0.2711      0.00000
      8       0.7675      0.00000
      9      -0.8327      0.00000
     10       0.6779      0.00000
     11      -0.2532      0.00000
     12       0.9598      0.00000
     13      -0.8095      0.00000
     14      -0.4202      0.00000
     15       0.0707      0.00000
     16       0.8129      0.00000

 k-point  28 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.1235      0.00000
      2      -0.2141      0.00000
      3      -0.5668      0.00000
      4       0.6377      0.00000
      5      -0.0251      0.00000
      6       0.0381      0.00000
      7       0.6587      0.00000
      8       1.1148      0.00000
      9      -0.8683      0.00000
     10      -0.9563      0.00000
     11      -1.6166      0.00000
     12       1.3322      0.00000
     13       0.3240      0.00000
     14       0.0691      0.00000
     15      -0.0932      0.00000
     16      -0.9274      0.00000

 k-point  29 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.1545      0.00000
      2      -0.3708      0.00000
      3      -0.2373      0.00000
      4       0.0989      0.00000
      5       0.0434      0.00000
      6       0.2138      0.00000
      7       1.1959      0.00000
      8      -0.8112      0.00000
      9       0.6154      0.00000
     10      -0.6048      0.00000
     11       0.6203      0.00000
     12      -1.6396      0.00000
     13      -1.0926      0.00000
     14       0.9271      0.00000
     15      -0.2926      0.00000
     16       0.9718      0.00000

 k-point  30 :       0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1233      0.00000
      2       0.2140      0.00000
      3       0.5666      0.00000
      4      -0.6378      0.00000
      5       0.0251      0.00000
      6      -0.0382      0.00000
      7      -0.6588      0.00000
      8      -1.1150      0.00000
      9       0.8682      0.00000
     10       0.9562      0.00000
     11       1.6165      0.00000
     12      -1.3323      0.00000
     13      -0.3241      0.00000
     14      -0.0692      0.00000
     15       0.0931      0.00000
     16       0.9273      0.00000

 k-point  31 :       0.0000   -0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.2000      0.00000
      2      -0.2814      0.00000
      3      -0.5390      0.00000
      4       0.0544      0.00000
      5      -0.0219      0.00000
      6       0.2184      0.00000
      7       1.3880      0.00000
      8       1.1694      0.00000
      9      -1.0078      0.00000
     10      -0.8641      0.00000
     11      -2.2581      0.00000
     12       1.6737      0.00000
     13      -0.7041      0.00000
     14       0.6139      0.00000
     15      -0.8680      0.00000
     16       1.3239      0.00000

 k-point  32 :       0.1429    0.0000   -0.4286
  band No.  band energies     occupation 
      1      -0.1638      0.00000
      2      -0.3618      0.00000
      3      -0.2418      0.00000
      4      -0.0779      0.00000
      5       0.0499      0.00000
      6       0.1833      0.00000
      7       1.2737      0.00000
      8      -0.6451      0.00000
      9       0.6346      0.00000
     10      -0.6771      0.00000
     11       0.3984      0.00000
     12      -1.6365      0.00000
     13      -0.6523      0.00000
     14       1.0352      0.00000
     15       0.9037      0.00000
     16      -0.7232      0.00000

 k-point  33 :      -0.5714   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1998      0.00000
      2       0.2813      0.00000
      3       0.5389      0.00000
      4      -0.0545      0.00000
      5       0.0218      0.00000
      6      -0.2185      0.00000
      7      -1.3881      0.00000
      8      -1.1695      0.00000
      9       1.0077      0.00000
     10       0.8640      0.00000
     11       2.2581      0.00000
     12      -1.6738      0.00000
     13       0.7040      0.00000
     14      -0.6140      0.00000
     15       0.8680      0.00000
     16      -1.3240      0.00000

 k-point  34 :       0.0000   -0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.1808      0.00000
      2      -0.2937      0.00000
      3      -0.5732      0.00000
      4       0.3746      0.00000
      5       0.0151      0.00000
      6       0.1981      0.00000
      7       1.3895      0.00000
      8       0.8613      0.00000
      9      -1.1010      0.00000
     10      -0.6424      0.00000
     11      -2.1396      0.00000
     12      -1.2540      0.00000
     13       1.7753      0.00000
     14      -0.4808      0.00000
     15       1.0303      0.00000
     16       0.9309      0.00000

 k-point  35 :       0.1429    0.0000   -0.2857
  band No.  band energies     occupation 
      1      -0.0826      0.00000
      2      -0.3558      0.00000
      3      -0.1392      0.00000
      4       0.3750      0.00000
      5       0.0390      0.00000
      6       0.0011      0.00000
      7       0.6572      0.00000
      8      -0.4425      0.00000
      9       0.3824      0.00000
     10      -0.5379      0.00000
     11       0.3110      0.00000
     12      -0.0769      0.00000
     13      -1.2028      0.00000
     14       0.8662      0.00000
     15      -0.0310      0.00000
     16      -0.1357      0.00000

 k-point  36 :      -0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1806      0.00000
      2       0.2936      0.00000
      3       0.5731      0.00000
      4      -0.3747      0.00000
      5      -0.0151      0.00000
      6      -0.1983      0.00000
      7      -1.3896      0.00000
      8      -0.8614      0.00000
      9       1.1008      0.00000
     10       0.6423      0.00000
     11       2.1395      0.00000
     12       1.2539      0.00000
     13      -1.7753      0.00000
     14       0.4807      0.00000
     15      -1.0304      0.00000
     16      -0.9310      0.00000

 k-point  37 :       0.0000   -0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.1008      0.00000
      2       0.4482      0.00000
      3      -0.6048      0.00000
      4      -0.0592      0.00000
      5       0.0221      0.00000
      6       0.0762      0.00000
      7       1.3837      0.00000
      8       0.4017      0.00000
      9      -1.0843      0.00000
     10      -0.2821      0.00000
     11      -1.1301      0.00000
     12       1.2325      0.00000
     13      -1.8448      0.00000
     14       0.0914      0.00000
     15       1.5578      0.00000
     16       1.0179      0.00000

 k-point  38 :      -0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1007      0.00000
      2      -0.4484      0.00000
      3       0.6047      0.00000
      4       0.0591      0.00000
      5      -0.0222      0.00000
      6      -0.0763      0.00000
      7      -1.3838      0.00000
      8      -0.4018      0.00000
      9       1.0841      0.00000
     10       0.2819      0.00000
     11       1.1301      0.00000
     12      -1.2325      0.00000
     13       1.8447      0.00000
     14      -0.0915      0.00000
     15      -1.5579      0.00000
     16      -1.0179      0.00000

 k-point  39 :       0.0000    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0000      0.00000
      3      -0.6549      0.00000
      4       0.6548      0.00000
      5      -0.0001      0.00000
      6      -0.0000      0.00000
      7      -0.0001      0.00000
      8       0.6047      0.00000
      9      -0.6049      0.00000
     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.6526      0.00000
     14       0.6525      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      -0.0385      0.00000
      2      -0.1256      0.00000
      3      -0.6403      0.00000
      4       0.6910      0.00000
      5      -0.0065      0.00000
      6       0.0345      0.00000
      7       0.1488      0.00000
      8       0.8204      0.00000
      9      -0.6107      0.00000
     10      -1.8958      0.00000
     11       1.4445      0.00000
     12      -0.3189      0.00000
     13       1.0815      0.00000
     14      -0.5800      0.00000
     15      -0.5932      0.00000
     16      -0.1555      0.00000

 k-point  41 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.0713      0.00000
      2      -0.1080      0.00000
      3      -0.1154      0.00000
      4      -0.1395      0.00000
      5       0.0201      0.00000
      6       0.1862      0.00000
      7       0.9601      0.00000
      8      -0.8239      0.00000
      9       0.2481      0.00000
     10      -0.1249      0.00000
     11       0.2132      0.00000
     12      -0.8544      0.00000
     13      -1.0894      0.00000
     14       0.6948      0.00000
     15       0.8813      0.00000
     16       0.9013      0.00000

 k-point  42 :       0.1429   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.0383      0.00000
      2       0.1255      0.00000
      3       0.6402      0.00000
      4      -0.6911      0.00000
      5       0.0064      0.00000
      6      -0.0346      0.00000
      7      -0.1489      0.00000
      8      -0.8205      0.00000
      9       0.6106      0.00000
     10       1.8957      0.00000
     11      -1.4446      0.00000
     12       0.3188      0.00000
     13      -1.0816      0.00000
     14       0.5798      0.00000
     15       0.5931      0.00000
     16       0.1555      0.00000

 k-point  43 :       0.0000   -0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.1309      0.00000
      2      -0.3097      0.00000
      3      -0.6083      0.00000
      4       0.4005      0.00000
      5       0.0051      0.00000
      6       0.0867      0.00000
      7       0.9476      0.00000
      8       0.9465      0.00000
      9      -0.7557      0.00000
     10      -1.9150      0.00000
     11       0.2615      0.00000
     12      -0.2159      0.00000
     13       1.7080      0.00000
     14      -0.2698      0.00000
     15      -1.0882      0.00000
     16       0.5477      0.00000

 k-point  44 :       0.2857    0.0000   -0.4286
  band No.  band energies     occupation 
      1      -0.0767      0.00000
      2      -0.1335      0.00000
      3      -0.1202      0.00000
      4      -0.1685      0.00000
      5       0.0264      0.00000
      6       0.0743      0.00000
      7       1.1254      0.00000
      8      -0.7808      0.00000
      9       0.2541      0.00000
     10      -0.1524      0.00000
     11       0.2861      0.00000
     12      -1.0567      0.00000
     13      -1.0153      0.00000
     14       0.9148      0.00000
     15       0.6730      0.00000
     16       0.6011      0.00000

 k-point  45 :      -0.7143   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.1307      0.00000
      2       0.3096      0.00000
      3       0.6082      0.00000
      4      -0.4006      0.00000
      5      -0.0052      0.00000
      6      -0.0867      0.00000
      7      -0.9477      0.00000
      8      -0.9466      0.00000
      9       0.7556      0.00000
     10       1.9149      0.00000
     11      -0.2616      0.00000
     12       0.2158      0.00000
     13      -1.7080      0.00000
     14       0.2697      0.00000
     15       1.0881      0.00000
     16      -0.5478      0.00000

 k-point  46 :       0.0000   -0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.1967      0.00000
      2      -0.3625      0.00000
      3      -0.5905      0.00000
      4      -0.0969      0.00000
      5       0.0263      0.00000
      6       0.4926      0.00000
      7       1.6918      0.00000
      8       0.6692      0.00000
      9      -0.9593      0.00000
     10      -1.4998      0.00000
     11      -0.7445      0.00000
     12      -1.5661      0.00000
     13       2.1552      0.00000
     14      -1.0589      0.00000
     15       1.6779      0.00000
     16       1.8472      0.00000

 k-point  47 :      -0.5714   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.1965      0.00000
      2       0.3624      0.00000
      3       0.5904      0.00000
      4       0.0968      0.00000
      5      -0.0264      0.00000
      6      -0.4927      0.00000
      7      -1.6919      0.00000
      8      -0.6693      0.00000
      9       0.9592      0.00000
     10       1.4997      0.00000
     11       0.7444      0.00000
     12       1.5660      0.00000
     13      -2.1553      0.00000
     14       1.0588      0.00000
     15      -1.6780      0.00000
     16      -1.8473      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      -0.6827      0.00000
      4       0.6826      0.00000
      5      -0.0000      0.00000
      6      -0.0000      0.00000
      7      -0.0000      0.00000
      8       0.4885      0.00000
      9      -0.4886      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0001      0.00000
     13      -1.1443      0.00000
     14       1.1442      0.00000
     15      -0.0001      0.00000
     16       0.2725      0.00000

 k-point  49 :       0.0000   -0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0403      0.00000
      2      -0.1459      0.00000
      3      -0.6725      0.00000
      4       0.6576      0.00000
      5       0.0115      0.00000
      6       0.0235      0.00000
      7       0.2109      0.00000
      8       0.7791      0.00000
      9      -0.5482      0.00000
     10      -1.8270      0.00000
     11       1.3805      0.00000
     12       0.3770      0.00000
     13       1.7133      0.00000
     14      -2.0310      0.00000
     15      -1.2577      0.00000
     16       1.5138      0.00000

 k-point  50 :      -0.8571   -0.4286   -0.4286
  band No.  band energies     occupation 
      1       0.0401      0.00000
      2       0.1458      0.00000
      3       0.6724      0.00000
      4      -0.6577      0.00000
      5      -0.0115      0.00000
      6      -0.0235      0.00000
      7      -0.2110      0.00000
      8      -0.7793      0.00000
      9       0.5481      0.00000
     10       1.8270      0.00000
     11      -1.3805      0.00000
     12      -0.3771      0.00000
     13      -1.7134      0.00000
     14       2.0309      0.00000
     15       1.2576      0.00000
     16      -1.5139      0.00000

 k-point  51 :       0.1429    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0000      0.00000
      3      -0.0001      0.00000
      4      -0.0000      0.00000
      5      -0.0001      0.00000
      6      -0.0000      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0001      0.00000
     16      -0.0000      0.00000

 k-point  52 :       0.2857    0.1429    0.4286
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0000      0.00000
      4      -0.0000      0.00000
      5      -0.0001      0.00000
      6      -0.0000      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0001      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000

 k-point  53 :       0.1429    0.2857   -0.1429
  band No.  band energies     occupation 
      1      -0.1470      0.00000
      2      -0.2750      0.00000
      3      -0.3238      0.00000
      4       0.0862      0.00000
      5       0.0971      0.00000
      6       0.1598      0.00000
      7       1.5790      0.00000
      8       0.4539      0.00000
      9      -1.2254      0.00000
     10      -0.0535      0.00000
     11      -0.0362      0.00000
     12      -2.2413      0.00000
     13       0.5915      0.00000
     14      -0.4311      0.00000
     15       1.8292      0.00000
     16       1.8502      0.00000

 k-point  54 :       0.1429   -0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0907      0.00000
      2      -0.1508      0.00000
      3      -0.3865      0.00000
      4       0.2424      0.00000
      5      -0.0215      0.00000
      6       0.1179      0.00000
      7       0.6798      0.00000
      8       0.2684      0.00000
      9      -0.3135      0.00000
     10      -0.6700      0.00000
     11      -0.8843      0.00000
     12       0.6241      0.00000
     13       0.5095      0.00000
     14      -0.2150      0.00000
     15       0.4444      0.00000
     16      -0.9110      0.00000

 k-point  55 :       0.2857    0.1429   -0.4286
  band No.  band energies     occupation 
      1      -0.0758      0.00000
      2      -0.2630      0.00000
      3       0.0450      0.00000
      4      -0.1749      0.00000
      5       0.0186      0.00000
      6       0.1601      0.00000
      7       1.0334      0.00000
      8      -1.3305      0.00000
      9       0.8390      0.00000
     10      -0.7440      0.00000
     11       1.2718      0.00000
     12      -0.7774      0.00000
     13      -1.7188      0.00000
     14       0.4187      0.00000
     15       1.0799      0.00000
     16       1.1691      0.00000

 k-point  56 :       0.1429   -0.5714   -0.1429
  band No.  band energies     occupation 
      1      -0.1621      0.00000
      2      -0.2295      0.00000
      3      -0.5098      0.00000
      4      -0.1221      0.00000
      5       0.0844      0.00000
      6       0.2888      0.00000
      7       1.4973      0.00000
      8       0.5870      0.00000
      9      -0.9798      0.00000
     10      -0.3588      0.00000
     11      -0.6841      0.00000
     12      -1.0426      0.00000
     13       0.1108      0.00000
     14       0.6346      0.00000
     15       0.6947      0.00000
     16       0.6266      0.00000

 k-point  57 :      -0.7143   -0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.0905      0.00000
      2       0.1507      0.00000
      3       0.3864      0.00000
      4      -0.2425      0.00000
      5       0.0214      0.00000
      6      -0.1180      0.00000
      7      -0.6799      0.00000
      8      -0.2685      0.00000
      9       0.3133      0.00000
     10       0.6699      0.00000
     11       0.8842      0.00000
     12      -0.6242      0.00000
     13      -0.5096      0.00000
     14       0.2149      0.00000
     15      -0.4445      0.00000
     16       0.9109      0.00000

 k-point  58 :       0.5714    0.7143    0.4286
  band No.  band energies     occupation 
      1       0.0756      0.00000
      2       0.2629      0.00000
      3      -0.0451      0.00000
      4       0.1748      0.00000
      5      -0.0187      0.00000
      6      -0.1602      0.00000
      7      -1.0335      0.00000
      8       1.3304      0.00000
      9      -0.8392      0.00000
     10       0.7439      0.00000
     11      -1.2719      0.00000
     12       0.7773      0.00000
     13       1.7187      0.00000
     14      -0.4188      0.00000
     15      -1.0800      0.00000
     16      -1.1692      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      -0.0000      0.00000
      5      -0.0000      0.00000
      6      -0.0000      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      -0.0001      0.00000
     14      -0.0001      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      -0.0000      0.00000
      3      -0.0001      0.00000
      4      -0.0000      0.00000
      5      -0.0001      0.00000
      6      -0.0001      0.00000
      7      -0.0000      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0001      0.00000
     15      -0.0001      0.00000
     16      -0.0001      0.00000

 k-point  61 :       0.2857   -0.5714   -0.1429
  band No.  band energies     occupation 
      1      -0.0752      0.00000
      2      -0.0785      0.00000
      3      -0.3136      0.00000
      4      -0.0782      0.00000
      5       0.0479      0.00000
      6       0.1345      0.00000
      7       1.0009      0.00000
      8       0.4888      0.00000
      9      -1.0018      0.00000
     10       0.1073      0.00000
     11       0.0002      0.00000
     12      -1.7180      0.00000
     13       0.6315      0.00000
     14       0.1729      0.00000
     15       0.5000      0.00000
     16       1.0771      0.00000

 k-point  62 :       0.1429   -0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.0921      0.00000
      2      -0.1580      0.00000
      3      -0.5067      0.00000
      4       0.2430      0.00000
      5       0.0109      0.00000
      6       0.0134      0.00000
      7       0.8919      0.00000
      8       0.9033      0.00000
      9      -0.9957      0.00000
     10      -1.4204      0.00000
     11       0.3835      0.00000
     12      -0.5199      0.00000
     13       1.3582      0.00000
     14      -0.1757      0.00000
     15      -0.5404      0.00000
     16       0.8571      0.00000

 k-point  63 :       0.4286    0.1429   -0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0000      0.00000
      3      -0.0000      0.00000
      4      -0.0000      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      -0.0001      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0001      0.00000
     15      -0.0001      0.00000
     16      -0.0001      0.00000

 k-point  64 :      -0.7143   -0.2857   -0.4286
  band No.  band energies     occupation 
      1       0.0919      0.00000
      2       0.1578      0.00000
      3       0.5066      0.00000
      4      -0.2431      0.00000
      5      -0.0109      0.00000
      6      -0.0135      0.00000
      7      -0.8920      0.00000
      8      -0.9034      0.00000
      9       0.9956      0.00000
     10       1.4203      0.00000
     11      -0.3837      0.00000
     12       0.5198      0.00000
     13      -1.3582      0.00000
     14       0.1756      0.00000
     15       0.5403      0.00000
     16      -0.8572      0.00000


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


    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0334: real time      0.0334
    STRESS:  cpu time      0.5130: real time      0.5130
    FORCOR:  cpu time      0.0329: 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      0.0330: real time      0.0330
    STRESS:  cpu time      0.5254: real time      0.5254
    FORCOR:  cpu time      0.0381: real time      0.0381
    OFIELD:  cpu time      0.0004: real time      0.0004
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0334: real time      0.0334
    STRESS:  cpu time      0.5124: real time      0.5124
    FORCOR:  cpu time      0.0330: real time      0.0330
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0331: real time      0.0331
    STRESS:  cpu time      0.5111: real time      0.5112
    FORCOR:  cpu time      0.0330: real time      0.0330
    OFIELD:  cpu time      0.0002: real time      0.0002

 INTERNAL STRAIN TENSOR  FOR ION    2  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
    -0.00226  0.00000  0.00000
     0.00000 -0.00589  3.71614
     0.00000  3.71614 -0.00589


 POSITION                   FORCE-CONSTANT FOR ION    2 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      1.37613      1.37613      1.37613         4.757634      0.000000     -0.000000
      0.00000      0.00000      0.00000        -4.757634     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


 BORN EFFECTIVE CHARGE FOR ION    2 DIRECTION 1 :   2.084  -0.000  -0.000
                   rigid augmentation           :  -8.053  -0.000  -0.000
                   ionic contribution           :  12.000  -0.000  -0.000
                   Berry contribution           :  -1.863   0.000   0.000


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


  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.5045000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7522500000,   2.7522500000)
 A2 = (   2.7522500000,   0.0000000000,   2.7522500000)
 A3 = (   2.7522500000,   2.7522500000,   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)
 ------------------------------------------------------
           6.188872    -0.000000    -0.000000
          -0.000000     6.188872     0.000000
          -0.000000     0.000000     6.188872
 ------------------------------------------------------


 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    -1.83611     0.00000
  y    -0.00000     0.00000     0.00000    -0.00000     0.00000    -1.83611
  z     0.00000     0.00000     0.00000    -1.83611     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    -0.70553     0.00000
  y    -0.00000     0.00000     0.00000    -0.00000     0.00000    -0.70553
  z     0.00000     0.00000     0.00000    -0.70553     0.00000    -0.00000
 
 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
 ---------------------------------------------------------------------------------
 ion    1
    1    -2.10201     0.00000     0.00000
    2     0.00000    -2.10201    -0.00000
    3    -0.00000    -0.00000    -2.10201
 ion    2
    1     2.10201    -0.00000    -0.00000
    2    -0.00000     2.10201     0.00000
    3     0.00000     0.00000     2.10201

 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    -3.72860     0.00000
  y    -0.00000     0.00000     0.00000    -0.00000     0.00000    -3.72860
  z     0.00000     0.00000     0.00000    -3.72860     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     3.71614    -0.00000
  y     0.00000    -0.00000    -0.00000     0.00000    -0.00000     3.71614
  z    -0.00000    -0.00000    -0.00000     3.71614    -0.00000     0.00000


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


 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z          2X          2Y          2Z 
  1X    -4.775268    0.000000    0.000000    4.775268   -0.000000   -0.000000
  1Y     0.000000   -4.775268   -0.000000   -0.000000    4.775268    0.000000
  1Z    -0.000000   -0.000000   -4.775268    0.000000    0.000000    4.775268
  2X     4.757634   -0.000000   -0.000000   -4.757634    0.000000    0.000000
  2Y    -0.000000    4.757634    0.000000    0.000000   -4.757634   -0.000000
  2Z    -0.000000    0.000000    4.757634    0.000000   -0.000000   -4.757634
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =    7.360579 THz    46.247882 2PiTHz  245.522486 cm-1    30.440895 meV
             X         Y         Z           dx          dy          dz
      1.376125  1.376125  1.376125    -0.819625   -0.000000    0.000000  
      0.000000  0.000000  0.000000     0.572900    0.000000    0.000000  
 
   2 f  =    7.360579 THz    46.247882 2PiTHz  245.522486 cm-1    30.440895 meV
             X         Y         Z           dx          dy          dz
      1.376125  1.376125  1.376125    -0.000000    0.485178    0.660597  
      0.000000  0.000000  0.000000     0.000000   -0.339129   -0.461743  
 
   3 f  =    7.360579 THz    46.247882 2PiTHz  245.522486 cm-1    30.440895 meV
             X         Y         Z           dx          dy          dz
      1.376125  1.376125  1.376125    -0.000000    0.660597   -0.485178  
      0.000000  0.000000  0.000000     0.000000   -0.461743    0.339129  
 
   4 f/i=    0.006393 THz     0.040171 2PiTHz    0.213259 cm-1     0.026441 meV
             X         Y         Z           dx          dy          dz
      1.376125  1.376125  1.376125    -0.035640   -0.153655    0.550758  
      0.000000  0.000000  0.000000    -0.050989   -0.219828    0.787948  
 
   5 f/i=    0.006393 THz     0.040171 2PiTHz    0.213259 cm-1     0.026441 meV
             X         Y         Z           dx          dy          dz
      1.376125  1.376125  1.376125     0.502019    0.255751    0.103838  
      0.000000  0.000000  0.000000     0.718219    0.365893    0.148556  
 
   6 f/i=    0.006393 THz     0.040171 2PiTHz    0.213259 cm-1     0.026441 meV
             X         Y         Z           dx          dy          dz
      1.376125  1.376125  1.376125    -0.273717    0.489077    0.118734  
      0.000000  0.000000  0.000000    -0.391595    0.699702    0.169868  
 


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




 MACROSCOPIC STATIC DIELECTRIC TENSOR IONIC CONTRIBUTION
 ------------------------------------------------------
           4.022967    -0.000000     0.000000
          -0.000000     4.022967     0.000000
           0.000000     0.000000     4.022967
 ------------------------------------------------------


 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   -111.7021     -0.0000     -0.0000
 YZ           0.0000     -0.0000     -0.0000     -0.0000   -111.7021      0.0000
 ZX          -0.0000      0.0000      0.0000     -0.0000      0.0000   -111.7021
 --------------------------------------------------------------------------------


 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     0.63078    -0.00000
  y     0.00000    -0.00000    -0.00000     0.00000    -0.00000     0.63078
  z    -0.00000    -0.00000    -0.00000     0.63078    -0.00000     0.00000


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


     LOOP+:  cpu time    163.4637: real time    163.5553
    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):      163.922
                            User time (sec):      163.486
                          System time (sec):        0.436
                         Elapsed time (sec):      164.564
  
                   Maximum memory used (kb):      240848.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       124018
                          Major page faults:          207
                 Voluntary context switches:         1943
