 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.10.25  08:50:48
 running    1 mpi-ranks, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   SYSTEM = zns-response
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = 8
   NSW = 1
   ISIF = 3
   ISMEAR = -5
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 2
   LCALCEPS = .FALSE.
   LEPSILON = .TRUE.
   NFREE = 2
   POTIM = 0.015

 POTCAR:    PAW_PBE S 06Sep2000                   
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE S 06Sep2000                   
   SHA256 =  0fc7481fb0695f01bdc6462160264c5c84044ae9ec85a907d398b887a2bc3132 S/POTCAR              
   COPYR  = (c) Copyright 06Sep2000 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =S : s2p4                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   276.8230 eV,   20.3459 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE S 06Sep2000                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)                               
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  335.092                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.942    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.954    radius for radial grids                                                     
   RDEPT  =    1.744    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2405.8406   2.0000                                                             
     2  0  0.50      -211.7007   2.0000                                                             
     2  1  1.50      -156.4958   6.0000                                                             
     3  0  0.50       -17.2562   2.0000                                                             
     3  1  0.50        -7.0085   4.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -17.2561641     23  1.900                                                                 
     0    -15.8743224     23  1.900                                                                 
     1     -7.0085400     23  1.900                                                                 
     1     -2.7779785     23  1.900                                                                 
     2     -6.8029130     23  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Zn 06Sep2000                  
   SHA256 =  501fddbd8274dd8e9725d4f3de27861d7f1e553a7e18441bc79fed8f346e7f23 Zn/POTCAR             
   COPYR  = (c) Copyright 06Sep2000 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Zn: d10 p2                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =  1748.8345 eV,  128.5357 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Zn 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.000    partial core radius                                                         
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)                               
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                                          
   RCLOC  =    1.828    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  575.892                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.347    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.324    radius for radial grids                                                     
   RDEPT  =    1.788    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -9524.6913   2.0000                                                             
     2  0  0.50     -1158.1882   2.0000                                                             
     2  1  1.50     -1003.8506   6.0000                                                             
     3  0  0.50      -129.2194   2.0000                                                             
     3  1  1.50       -83.3890   6.0000                                                             
     3  2  2.50       -10.1410  10.0000                                                             
     4  0  0.50        -5.9785   2.0000                                                             
     4  1  0.50        -4.0817   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2    -10.1410010     23  2.300                                                                 
     2    -11.5015836     23  2.300                                                                 
     0     -5.9785163     23  2.300                                                                 
     0      1.1858015     23  2.300                                                                 
     1     -2.7211652     23  2.300                                                                 
     1     13.2444212     23  2.300                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
  PAW_PBE S 06Sep2000                   :
 energy of atom  1       EATOM= -276.8230
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE Zn 06Sep2000                  :
 energy of atom  2       EATOM=-1748.8345
 kinetic energy error for atom=    0.0027 (will be added to EATOM!!)
 
 
 POSCAR: S  Zn
  positions in direct lattice
  No initial velocities read in


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


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


 ion  position               nearest neighbor table
   1  0.250  0.250  0.250-   2 2.36   2 2.36   2 2.36   2 2.36
   2  0.000  0.000  0.000-   1 2.36   1 2.36   1 2.36   1 2.36
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


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

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


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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

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


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .


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


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

                                     Primitive cell                                     

  volume of cell :      40.4697

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

  length of vectors
     3.853731957  3.853731957  3.853731957     0.317807488  0.317807488  0.317807488

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

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

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

 
 
 KPOINTS: Gamma mesh                              

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

 Generating k-lattice:

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

  Length of vectors
     0.045401070  0.045401070  0.045401070

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

 TETIRR: Found     58 inequivalent tetrahedra from     2058
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     20 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      8.000000
  0.285714  0.000000  0.000000      8.000000
  0.428571  0.000000  0.000000      8.000000
  0.142857  0.142857  0.000000      6.000000
  0.285714  0.142857  0.000000     24.000000
  0.428571  0.142857  0.000000     24.000000
 -0.428571  0.142857  0.000000     24.000000
 -0.285714  0.142857  0.000000     24.000000
 -0.142857  0.142857  0.000000     12.000000
  0.285714  0.285714  0.000000      6.000000
  0.428571  0.285714  0.000000     24.000000
 -0.428571  0.285714  0.000000     24.000000
 -0.285714  0.285714  0.000000     12.000000
  0.428571  0.428571  0.000000      6.000000
 -0.428571  0.428571  0.000000     12.000000
  0.428571  0.285714  0.142857     24.000000
 -0.428571  0.285714  0.142857     48.000000
 -0.428571  0.428571  0.142857     24.000000
 -0.285714  0.428571  0.142857     24.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.026212  0.026212  0.026212      8.000000
 -0.052425  0.052425  0.052425      8.000000
 -0.078637  0.078637  0.078637      8.000000
  0.000000  0.000000  0.052425      6.000000
 -0.026212  0.026212  0.078637     24.000000
 -0.052425  0.052425  0.104849     24.000000
  0.104849 -0.104849 -0.052425     24.000000
  0.078637 -0.078637 -0.026212     24.000000
  0.052425 -0.052425  0.000000     12.000000
  0.000000  0.000000  0.104849      6.000000
 -0.026212  0.026212  0.131062     24.000000
  0.131062 -0.131062 -0.026212     24.000000
  0.104849 -0.104849  0.000000     12.000000
  0.000000  0.000000  0.157274      6.000000
  0.157274 -0.157274  0.000000     12.000000
  0.000000  0.052425  0.104849     24.000000
  0.157274 -0.104849 -0.052425     48.000000
  0.183486 -0.131062 -0.026212     24.000000
  0.157274 -0.104849  0.000000     24.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found    343 k-points in 1st BZ
 the following    343 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.00291545   1 t-inv F
  0.142857  0.000000  0.000000    0.00291545   2 t-inv F
  0.285714  0.000000  0.000000    0.00291545   3 t-inv F
  0.428571  0.000000  0.000000    0.00291545   4 t-inv F
  0.142857  0.142857  0.000000    0.00291545   5 t-inv F
  0.285714  0.142857  0.000000    0.00291545   6 t-inv F
  0.428571  0.142857  0.000000    0.00291545   7 t-inv F
 -0.428571  0.142857  0.000000    0.00291545   8 t-inv F
 -0.285714  0.142857  0.000000    0.00291545   9 t-inv F
 -0.142857  0.142857  0.000000    0.00291545  10 t-inv F
  0.285714  0.285714  0.000000    0.00291545  11 t-inv F
  0.428571  0.285714  0.000000    0.00291545  12 t-inv F
 -0.428571  0.285714  0.000000    0.00291545  13 t-inv F
 -0.285714  0.285714  0.000000    0.00291545  14 t-inv F
  0.428571  0.428571  0.000000    0.00291545  15 t-inv F
 -0.428571  0.428571  0.000000    0.00291545  16 t-inv F
  0.428571  0.285714  0.142857    0.00291545  17 t-inv F
 -0.428571  0.285714  0.142857    0.00291545  18 t-inv F
 -0.428571  0.428571  0.142857    0.00291545  19 t-inv F
 -0.285714  0.428571  0.142857    0.00291545  20 t-inv F
  0.000000  0.142857  0.000000    0.00291545   2 t-inv F
  0.000000  0.000000  0.142857    0.00291545   2 t-inv F
 -0.142857 -0.142857 -0.142857    0.00291545   2 t-inv F
  0.000000  0.285714  0.000000    0.00291545   3 t-inv F
  0.000000  0.000000  0.285714    0.00291545   3 t-inv F
 -0.285714 -0.285714 -0.285714    0.00291545   3 t-inv F
  0.000000  0.428571  0.000000    0.00291545   4 t-inv F
  0.000000  0.000000  0.428571    0.00291545   4 t-inv F
 -0.428571 -0.428571 -0.428571    0.00291545   4 t-inv F
  0.000000  0.142857  0.142857    0.00291545   5 t-inv F
  0.142857  0.000000  0.142857    0.00291545   5 t-inv F
 -0.142857 -0.142857  0.000000    0.00291545   5 t-inv F
 -0.142857  0.000000 -0.142857    0.00291545   5 t-inv F
  0.000000 -0.142857 -0.142857    0.00291545   5 t-inv F
  0.000000  0.285714  0.142857    0.00291545   6 t-inv F
  0.142857  0.000000  0.285714    0.00291545   6 t-inv F
 -0.142857 -0.142857  0.142857    0.00291545   6 t-inv F
 -0.285714 -0.142857 -0.285714    0.00291545   6 t-inv F
  0.142857  0.285714 -0.000000    0.00291545   6 t-inv F
  0.142857 -0.142857 -0.142857    0.00291545   6 t-inv F
 -0.285714 -0.285714 -0.142857    0.00291545   6 t-inv F
 -0.000000  0.142857  0.285714    0.00291545   6 t-inv F
 -0.142857  0.142857 -0.142857    0.00291545   6 t-inv F
 -0.142857 -0.285714 -0.285714    0.00291545   6 t-inv F
  0.285714 -0.000000  0.142857    0.00291545   6 t-inv F
  0.000000  0.428571  0.142857    0.00291545   7 t-inv F
  0.142857  0.000000  0.428571    0.00291545   7 t-inv F
 -0.142857 -0.142857  0.285714    0.00291545   7 t-inv F
 -0.428571 -0.285714 -0.428571    0.00291545   7 t-inv F
  0.142857  0.428571 -0.000000    0.00291545   7 t-inv F
  0.285714 -0.142857 -0.142857    0.00291545   7 t-inv F
 -0.428571 -0.428571 -0.285714    0.00291545   7 t-inv F
 -0.000000  0.142857  0.428571    0.00291545   7 t-inv F
 -0.142857  0.285714 -0.142857    0.00291545   7 t-inv F
 -0.285714 -0.428571 -0.428571    0.00291545   7 t-inv F
  0.428571 -0.000000  0.142857    0.00291545   7 t-inv F
  0.000000 -0.428571  0.142857    0.00291545   8 t-inv F
  0.142857  0.000000 -0.428571    0.00291545   8 t-inv F
 -0.142857 -0.142857 -0.571429    0.00291545   8 t-inv F
  0.428571  0.571429  0.428571    0.00291545   8 t-inv F
  0.142857 -0.428571 -0.000000    0.00291545   8 t-inv F
 -0.571429 -0.142857 -0.142857    0.00291545   8 t-inv F
  0.428571  0.428571  0.571429    0.00291545   8 t-inv F
 -0.000000  0.142857 -0.428571    0.00291545   8 t-inv F
 -0.142857 -0.571429 -0.142857    0.00291545   8 t-inv F
  0.571429  0.428571  0.428571    0.00291545   8 t-inv F
 -0.428571 -0.000000  0.142857    0.00291545   8 t-inv F
  0.000000 -0.285714  0.142857    0.00291545   9 t-inv F
  0.142857  0.000000 -0.285714    0.00291545   9 t-inv F
 -0.142857 -0.142857 -0.428571    0.00291545   9 t-inv F
  0.285714  0.428571  0.285714    0.00291545   9 t-inv F
  0.142857 -0.285714 -0.000000    0.00291545   9 t-inv F
 -0.428571 -0.142857 -0.142857    0.00291545   9 t-inv F
  0.285714  0.285714  0.428571    0.00291545   9 t-inv F
 -0.000000  0.142857 -0.285714    0.00291545   9 t-inv F
 -0.142857 -0.428571 -0.142857    0.00291545   9 t-inv F
  0.428571  0.285714  0.285714    0.00291545   9 t-inv F
 -0.285714 -0.000000  0.142857    0.00291545   9 t-inv F
  0.000000 -0.142857  0.142857    0.00291545  10 t-inv F
  0.142857  0.000000 -0.142857    0.00291545  10 t-inv F
 -0.142857 -0.142857 -0.285714    0.00291545  10 t-inv F
  0.142857  0.285714  0.142857    0.00291545  10 t-inv F
  0.142857 -0.142857 -0.000000    0.00291545  10 t-inv F
 -0.285714 -0.142857 -0.142857    0.00291545  10 t-inv F
  0.142857  0.142857  0.285714    0.00291545  10 t-inv F
 -0.000000  0.142857 -0.142857    0.00291545  10 t-inv F
 -0.142857 -0.285714 -0.142857    0.00291545  10 t-inv F
  0.285714  0.142857  0.142857    0.00291545  10 t-inv F
 -0.142857 -0.000000  0.142857    0.00291545  10 t-inv F
  0.000000  0.285714  0.285714    0.00291545  11 t-inv F
  0.285714  0.000000  0.285714    0.00291545  11 t-inv F
 -0.285714 -0.285714  0.000000    0.00291545  11 t-inv F
 -0.285714  0.000000 -0.285714    0.00291545  11 t-inv F
  0.000000 -0.285714 -0.285714    0.00291545  11 t-inv F
  0.000000  0.428571  0.285714    0.00291545  12 t-inv F
  0.285714  0.000000  0.428571    0.00291545  12 t-inv F
 -0.285714 -0.285714  0.142857    0.00291545  12 t-inv F
 -0.428571 -0.142857 -0.428571    0.00291545  12 t-inv F
  0.285714  0.428571 -0.000000    0.00291545  12 t-inv F
  0.142857 -0.285714 -0.285714    0.00291545  12 t-inv F
 -0.428571 -0.428571 -0.142857    0.00291545  12 t-inv F
 -0.000000  0.285714  0.428571    0.00291545  12 t-inv F
 -0.285714  0.142857 -0.285714    0.00291545  12 t-inv F
 -0.142857 -0.428571 -0.428571    0.00291545  12 t-inv F
  0.428571 -0.000000  0.285714    0.00291545  12 t-inv F
  0.000000 -0.428571  0.285714    0.00291545  13 t-inv F
  0.285714  0.000000 -0.428571    0.00291545  13 t-inv F
 -0.285714 -0.285714 -0.714286    0.00291545  13 t-inv F
  0.428571  0.714286  0.428571    0.00291545  13 t-inv F
  0.285714 -0.428571 -0.000000    0.00291545  13 t-inv F
 -0.714286 -0.285714 -0.285714    0.00291545  13 t-inv F
  0.428571  0.428571  0.714286    0.00291545  13 t-inv F
 -0.000000  0.285714 -0.428571    0.00291545  13 t-inv F
 -0.285714 -0.714286 -0.285714    0.00291545  13 t-inv F
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--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =     20   k-points in BZ     NKDIM =     20   number of bands    NBANDS=     13
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  27000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  21216
   dimension x,y,z NGX =    30 NGY =   30 NGZ =   30
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=   60
   support grid    NGXF=    60 NGYF=   60 NGZF=   60
   ions per type =               1   1
   NGX,Y,Z   is equivalent  to a cutoff of  12.94, 12.94, 12.94 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.88, 25.88, 25.88 a.u.

 SYSTEM =  zns-response                            
 POSCAR =  S  Zn                                   

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

 Ewald summation
   EWALD_CUTOFF =   4.00

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

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

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -5;   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 =  0.19E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

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


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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 linear response using symmetry
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


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

  length of vectors
     3.853731957  3.853731957  3.853731957     0.317807488  0.317807488  0.317807488


 
 k-points in units of 2pi/SCALE and weight: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.003
  -0.02621232  0.02621232  0.02621232       0.023
  -0.05242464  0.05242464  0.05242464       0.023
  -0.07863696  0.07863696  0.07863696       0.023
   0.00000000  0.00000000  0.05242464       0.017
  -0.02621232  0.02621232  0.07863696       0.070
  -0.05242464  0.05242464  0.10484928       0.070
   0.10484928 -0.10484928 -0.05242464       0.070
   0.07863696 -0.07863696 -0.02621232       0.070
   0.05242464 -0.05242464  0.00000000       0.035
   0.00000000  0.00000000  0.10484928       0.017
  -0.02621232  0.02621232  0.13106160       0.070
   0.13106160 -0.13106160 -0.02621232       0.070
   0.10484928 -0.10484928  0.00000000       0.035
   0.00000000  0.00000000  0.15727392       0.017
   0.15727392 -0.15727392  0.00000000       0.035
   0.00000000  0.05242464  0.10484928       0.070
   0.15727392 -0.10484928 -0.05242464       0.140
   0.18348624 -0.13106160 -0.02621232       0.070
   0.15727392 -0.10484928  0.00000000       0.070
 
 k-points in reciprocal lattice and weights: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.003
   0.14285714  0.00000000  0.00000000       0.023
   0.28571429  0.00000000  0.00000000       0.023
   0.42857143  0.00000000  0.00000000       0.023
   0.14285714  0.14285714  0.00000000       0.017
   0.28571429  0.14285714  0.00000000       0.070
   0.42857143  0.14285714  0.00000000       0.070
  -0.42857143  0.14285714  0.00000000       0.070
  -0.28571429  0.14285714  0.00000000       0.070
  -0.14285714  0.14285714  0.00000000       0.035
   0.28571429  0.28571429  0.00000000       0.017
   0.42857143  0.28571429  0.00000000       0.070
  -0.42857143  0.28571429  0.00000000       0.070
  -0.28571429  0.28571429  0.00000000       0.035
   0.42857143  0.42857143  0.00000000       0.017
  -0.42857143  0.42857143  0.00000000       0.035
   0.42857143  0.28571429  0.14285714       0.070
  -0.42857143  0.28571429  0.14285714       0.140
  -0.42857143  0.42857143  0.14285714       0.070
  -0.28571429  0.42857143  0.14285714       0.070
 
 position of ions in fractional coordinates (direct lattice) 
   0.25000000  0.25000000  0.25000000
   0.00000000  0.00000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   1.36250000  1.36250000  1.36250000
   0.00000000  0.00000000  0.00000000
 


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


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

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

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


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


 total amount of memory used by VASP MPI-rank0    63583. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       7199. kBytes
   fftplans                                :       7596. kBytes
   grid                                    :      13478. kBytes
   one-center                              :         31. kBytes
   wavefun                                 :       5279. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0004
 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        20377 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0005: real time      0.0005


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




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


    POTLOK:  cpu time      0.0799: real time      0.0963
    SETDIJ:  cpu time      0.1026: real time      0.1053
     EDDAV:  cpu time      0.3277: real time      0.3493
 BZINTS: Fermi energy:   13.007753;   18.000000 electrons
         Band energy: 0.394505E+02;  BLOECHL correction:   -0.100834
       DOS:  cpu time      0.0013: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      0.5114: real time      0.5524

 eigenvalue-minimisations  :   520
 total energy-change (2. order) : 0.9050405E+02  (-0.9374355E+03)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -696.50865240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24112852
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        39.45054728
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        90.50404836 eV

  energy without entropy =       90.50404836  energy(sigma->0) =       90.50404836


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




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


     EDDAV:  cpu time      0.3544: real time      0.3718
 BZINTS: Fermi energy:    3.867888;   18.000000 electrons
         Band energy:-0.518681E+02;  BLOECHL correction:   -0.000344
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.3556: real time      0.3730

 eigenvalue-minimisations  :   570
 total energy-change (2. order) :-0.9131861E+02  (-0.8770967E+02)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -696.50865240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24112852
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -51.86806730
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.81456623 eV

  energy without entropy =       -0.81456623  energy(sigma->0) =       -0.81456623


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




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


     EDDAV:  cpu time      0.3727: real time      0.3729
 BZINTS: Fermi energy:    1.368850;   18.000000 electrons
         Band energy:-0.582459E+02;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3731: real time      0.3733

 eigenvalue-minimisations  :   635
 total energy-change (2. order) :-0.6377833E+01  (-0.6347852E+01)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -696.50865240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24112852
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -58.24590031
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.19239923 eV

  energy without entropy =       -7.19239923  energy(sigma->0) =       -7.19239923


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




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


     EDDAV:  cpu time      0.3475: real time      0.3477
 BZINTS: Fermi energy:    1.343445;   18.000000 electrons
         Band energy:-0.583315E+02;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3479: real time      0.3481

 eigenvalue-minimisations  :   580
 total energy-change (2. order) :-0.8558725E-01  (-0.8556556E-01)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -696.50865240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24112852
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -58.33148756
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.27798649 eV

  energy without entropy =       -7.27798649  energy(sigma->0) =       -7.27798649


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




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


     EDDAV:  cpu time      0.3972: real time      0.4087
 BZINTS: Fermi energy:    1.343065;   18.000000 electrons
         Band energy:-0.583328E+02;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0408: real time      0.0408
    MIXING:  cpu time      0.0035: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      0.4420: real time      0.4539

 eigenvalue-minimisations  :   660
 total energy-change (2. order) :-0.1351390E-02  (-0.1351369E-02)
 number of electron      18.0000006 magnetization 
 augmentation part        7.1325835 magnetization 

 Broyden mixing:
  rms(total) = 0.65625E+00    rms(broyden)= 0.65625E+00
  rms(prec ) = 0.12357E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -696.50865240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24112852
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -58.33283895
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.27933788 eV

  energy without entropy =       -7.27933788  energy(sigma->0) =       -7.27933788


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




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


    POTLOK:  cpu time      0.0769: real time      0.0787
    SETDIJ:  cpu time      0.1005: real time      0.1005
     EDDAV:  cpu time      0.4297: real time      0.4297
 BZINTS: Fermi energy:    1.694812;   18.000000 electrons
         Band energy:-0.668030E+02;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0381: real time      0.0381
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      0.6490: real time      0.6509

 eigenvalue-minimisations  :   769
 total energy-change (2. order) : 0.4119414E+00  (-0.9550146E-01)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2441567 magnetization 

 Broyden mixing:
  rms(total) = 0.51443E+00    rms(broyden)= 0.51443E+00
  rms(prec ) = 0.62413E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9756
  1.9756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -690.05635228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24123987
  PAW double counting   =      1798.55279641    -1970.49795171
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -66.80295593
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.86739643 eV

  energy without entropy =       -6.86739643  energy(sigma->0) =       -6.86739643


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




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


    POTLOK:  cpu time      0.0674: real time      0.0675
    SETDIJ:  cpu time      0.1003: real time      0.1003
     EDDAV:  cpu time      0.3292: real time      0.3293
 BZINTS: Fermi energy:    1.943907;   18.000000 electrons
         Band energy:-0.637056E+02;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0379: real time      0.0379
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      0.5388: real time      0.5390

 eigenvalue-minimisations  :   535
 total energy-change (2. order) : 0.1550390E-01  (-0.3290396E-01)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2313730 magnetization 

 Broyden mixing:
  rms(total) = 0.26241E+00    rms(broyden)= 0.26241E+00
  rms(prec ) = 0.29486E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7256
  0.9395  2.5117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -691.20762165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.43815238
  PAW double counting   =      1963.17116633    -2137.24382925
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -63.70558755
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.85189253 eV

  energy without entropy =       -6.85189253  energy(sigma->0) =       -6.85189253


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




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


    POTLOK:  cpu time      0.0669: real time      0.0670
    SETDIJ:  cpu time      0.1062: real time      0.1122
     EDDAV:  cpu time      0.3720: real time      0.3839
 BZINTS: Fermi energy:    1.952475;   18.000000 electrons
         Band energy:-0.638084E+02;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0397: real time      0.0397
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      0.5889: real time      0.6068

 eigenvalue-minimisations  :   590
 total energy-change (2. order) : 0.5768196E-03  (-0.5573801E-03)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2301071 magnetization 

 Broyden mixing:
  rms(total) = 0.75830E-01    rms(broyden)= 0.75830E-01
  rms(prec ) = 0.90878E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5402
  2.4195  0.9965  1.2045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -690.48705098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.44955079
  PAW double counting   =      2092.87149950    -2267.57271328
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -63.80842894
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.85131571 eV

  energy without entropy =       -6.85131571  energy(sigma->0) =       -6.85131571


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




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


    POTLOK:  cpu time      0.0669: real time      0.0671
    SETDIJ:  cpu time      0.1043: real time      0.1075
     EDDAV:  cpu time      0.4269: real time      0.4829
 BZINTS: Fermi energy:    1.873625;   18.000000 electrons
         Band energy:-0.639290E+02;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0457: real time      0.0520
    MIXING:  cpu time      0.0041: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      0.6484: real time      0.7148

 eigenvalue-minimisations  :   603
 total energy-change (2. order) :-0.3046345E-03  (-0.1047866E-03)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2300009 magnetization 

 Broyden mixing:
  rms(total) = 0.12579E-01    rms(broyden)= 0.12579E-01
  rms(prec ) = 0.15980E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5632
  1.0077  2.0756  1.3261  1.8432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -690.13468336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.45247214
  PAW double counting   =      2150.46026514    -2325.39647242
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -63.92902905
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.85162035 eV

  energy without entropy =       -6.85162035  energy(sigma->0) =       -6.85162035


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




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


    POTLOK:  cpu time      0.0771: real time      0.0851
    SETDIJ:  cpu time      0.1157: real time      0.1314
     EDDAV:  cpu time      0.4041: real time      0.4511
 BZINTS: Fermi energy:    1.878118;   18.000000 electrons
         Band energy:-0.639150E+02;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0375: real time      0.0376
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      0.6384: real time      0.7091

 eigenvalue-minimisations  :   580
 total energy-change (2. order) :-0.1448863E-03  (-0.1593256E-04)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2304946 magnetization 

 Broyden mixing:
  rms(total) = 0.60559E-02    rms(broyden)= 0.60559E-02
  rms(prec ) = 0.80392E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6951
  2.6468  2.6468  1.1236  1.1236  0.9348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -690.18975214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.45300132
  PAW double counting   =      2136.39958100    -2311.29543866
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -63.91498396
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.85176523 eV

  energy without entropy =       -6.85176523  energy(sigma->0) =       -6.85176523


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




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


    POTLOK:  cpu time      0.0746: real time      0.0809
    SETDIJ:  cpu time      0.1102: real time      0.1179
     EDDAV:  cpu time      0.4102: real time      0.4557
 BZINTS: Fermi energy:    1.879919;   18.000000 electrons
         Band energy:-0.638752E+02;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0431: real time      0.0467
    MIXING:  cpu time      0.0041: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      0.6426: real time      0.7064

 eigenvalue-minimisations  :   593
 total energy-change (2. order) :-0.2354561E-04  (-0.3695781E-05)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2301960 magnetization 

 Broyden mixing:
  rms(total) = 0.86819E-03    rms(broyden)= 0.86819E-03
  rms(prec ) = 0.11475E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8366
  3.0926  2.6182  2.0757  0.9528  1.1402  1.1402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -690.20277254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.45493695
  PAW double counting   =      2139.41318644    -2314.33774801
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -63.87521883
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.85178878 eV

  energy without entropy =       -6.85178878  energy(sigma->0) =       -6.85178878


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




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


    POTLOK:  cpu time      0.0773: real time      0.0866
    SETDIJ:  cpu time      0.1056: real time      0.1078
     EDDAV:  cpu time      0.3672: real time      0.3750
 BZINTS: Fermi energy:    1.880683;   18.000000 electrons
         Band energy:-0.638691E+02;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0376: real time      0.0376
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      0.5916: real time      0.6109

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.1224540E-05  (-0.2829569E-06)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2302449 magnetization 

 Broyden mixing:
  rms(total) = 0.51590E-03    rms(broyden)= 0.51590E-03
  rms(prec ) = 0.67142E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7422
  3.1109  2.4916  2.4916  1.1924  1.0377  0.9580  0.9130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -690.21488867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.45561889
  PAW double counting   =      2139.94778300    -2314.86707399
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -63.86905643
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.85179000 eV

  energy without entropy =       -6.85179000  energy(sigma->0) =       -6.85179000


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




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


    POTLOK:  cpu time      0.0745: real time      0.0815
    SETDIJ:  cpu time      0.1014: real time      0.1014
     EDDAV:  cpu time      0.2651: real time      0.2840
 BZINTS: Fermi energy:    1.880562;   18.000000 electrons
         Band energy:-0.638648E+02;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.4414: real time      0.4675

 eigenvalue-minimisations  :   330
 total energy-change (2. order) : 0.1359683E-06  (-0.2945931E-07)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2302449 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -690.21791493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.45567691
  PAW double counting   =      2140.35677773    -2315.27731874
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -63.86483804
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.85178987 eV

  energy without entropy =       -6.85178987  energy(sigma->0) =       -6.85178987


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




 average (electrostatic) potential at core
  the test charge radii are     0.9698  0.9521
  (the norm of the test charge is              1.0000)
       1 -88.7541       2 -36.4321
 
 
 
 E-fermi :   1.8806     XC(G=0):  -9.5105     alpha+bet : -7.8547

 val. band max:        1.8736255538   @ k =   0.0000   0.0000   0.0000
 cond. band min:       3.8772214465   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      2.0035958927
 Fermi energy:         1.8805624951

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0925      2.00000
      2      -4.3681      2.00000
      3      -4.3681      2.00000
      4      -4.3681      2.00000
      5      -3.8996      2.00000
      6      -3.8996      2.00000
      7       1.8736      2.00000
      8       1.8736      2.00000
      9       1.8736      2.00000
     10       3.8772      0.00000
     11       8.2857      0.00000
     12       8.2857      0.00000
     13       8.2857      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9481      2.00000
      2      -4.3623      2.00000
      3      -4.3427      2.00000
      4      -4.3427      2.00000
      5      -3.9013      2.00000
      6      -3.9013      2.00000
      7       0.5387      2.00000
      8       1.6944      2.00000
      9       1.6944      2.00000
     10       4.8388      0.00000
     11       8.1882      0.00000
     12       8.5926      0.00000
     13       8.5926      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5914      2.00000
      2      -4.2925      2.00000
      3      -4.2925      2.00000
      4      -4.2742      2.00000
      5      -3.8946      2.00000
      6      -3.8946      2.00000
      7      -1.3579      2.00000
      8       1.3362      2.00000
      9       1.3362      2.00000
     10       5.2831      0.00000
     11       8.9282      0.00000
     12       8.9282      0.00000
     13       9.1090      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2633      2.00000
      2      -4.2625      2.00000
      3      -4.2625      2.00000
      4      -3.9196      2.00000
      5      -3.8753      2.00000
      6      -3.8753      2.00000
      7      -2.8767      2.00000
      8       1.0798      2.00000
      9       1.0798      2.00000
     10       5.1597      0.00000
     11       8.8423      0.00000
     12       8.8423      0.00000
     13      10.4484      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9000      2.00000
      2      -4.3881      2.00000
      3      -4.3198      2.00000
      4      -4.3198      2.00000
      5      -3.9188      2.00000
      6      -3.8864      2.00000
      7       0.5954      2.00000
      8       1.3808      2.00000
      9       1.3808      2.00000
     10       5.2877      0.00000
     11       7.4170      0.00000
     12       9.0648      0.00000
     13       9.0648      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.6124      2.00000
      2      -4.3634      2.00000
      3      -4.2641      2.00000
      4      -4.2580      2.00000
      5      -3.9224      2.00000
      6      -3.8742      2.00000
      7      -0.8196      2.00000
      8       0.9664      2.00000
      9       0.9921      2.00000
     10       6.0023      0.00000
     11       7.4072      0.00000
     12       9.3418      0.00000
     13       9.6696      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2656      2.00000
      2      -4.2772      2.00000
      3      -4.2257      2.00000
      4      -4.0863      2.00000
      5      -3.8643      2.00000
      6      -3.8626      2.00000
      7      -2.3464      2.00000
      8       0.4983      2.00000
      9       0.7509      2.00000
     10       5.9810      0.00000
     11       8.1358      0.00000
     12       9.6208      0.00000
     13       9.7316      0.00000

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.1475      2.00000
      2      -4.2547      2.00000
      3      -4.2242      2.00000
      4      -3.9231      2.00000
      5      -3.8792      2.00000
      6      -3.6984      2.00000
      7      -3.0184      2.00000
      8       0.1816      2.00000
      9       0.8593      2.00000
     10       5.9779      0.00000
     11       8.2428      0.00000
     12       9.3660      0.00000
     13      10.5965      0.00000

 k-point     9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3754      2.00000
      2      -4.2624      2.00000
      3      -4.2567      2.00000
      4      -4.1726      2.00000
      5      -3.9103      2.00000
      6      -3.8599      2.00000
      7      -1.8757      2.00000
      8       0.2440      2.00000
      9       1.2271      2.00000
     10       6.0931      0.00000
     11       8.5686      0.00000
     12       9.2262      0.00000
     13       9.2829      0.00000

 k-point    10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7315      2.00000
      2      -4.3424      2.00000
      3      -4.3114      2.00000
      4      -4.2931      2.00000
      5      -3.9164      2.00000
      6      -3.8841      2.00000
      7      -0.4142      2.00000
      8       0.8367      2.00000
      9       1.6143      2.00000
     10       5.7209      0.00000
     11       8.0112      0.00000
     12       8.8382      0.00000
     13       9.1183      0.00000

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.4236      2.00000
      2      -4.4032      2.00000
      3      -4.1930      2.00000
      4      -4.1930      2.00000
      5      -3.9310      2.00000
      6      -3.8566      2.00000
      7      -1.0579      2.00000
      8       0.4681      2.00000
      9       0.4681      2.00000
     10       6.1685      0.00000
     11       6.3878      0.00000
     12      10.7688      0.00000
     13      10.8814      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.1455      2.00000
      2      -4.3409      2.00000
      3      -4.1378      2.00000
      4      -4.1138      2.00000
      5      -3.8482      2.00000
      6      -3.8449      2.00000
      7      -1.9755      2.00000
      8      -0.1739      2.00000
      9       0.1973      2.00000
     10       6.0460      0.00000
     11       6.8506      0.00000
     12      10.3015      0.00000
     13      11.3305      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.9952      2.00000
      2      -4.2681      2.00000
      3      -4.1356      2.00000
      4      -3.9895      2.00000
      5      -3.8695      2.00000
      6      -3.6171      2.00000
      7      -2.6766      2.00000
      8      -0.8760      2.00000
      9       0.3141      2.00000
     10       6.2007      0.00000
     11       8.0614      0.00000
     12      10.4620      0.00000
     13      10.9010      0.00000

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.1062      2.00000
      2      -4.2484      2.00000
      3      -4.1853      2.00000
      4      -3.9702      2.00000
      5      -3.9035      2.00000
      6      -3.7906      2.00000
      7      -2.3337      2.00000
      8      -0.8905      2.00000
      9       0.7520      2.00000
     10       6.5933      0.00000
     11       8.4792      0.00000
     12       9.7410      0.00000
     13      10.1743      0.00000

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -9.9849      2.00000
      2      -4.3781      2.00000
      3      -4.0661      2.00000
      4      -4.0661      2.00000
      5      -3.8327      2.00000
      6      -3.7746      2.00000
      7      -2.3417      2.00000
      8      -0.1660      2.00000
      9      -0.1660      2.00000
     10       5.4353      0.00000
     11       6.0327      0.00000
     12      12.2820      0.00000
     13      13.0602      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -9.9166      2.00000
      2      -4.3281      2.00000
      3      -4.0648      2.00000
      4      -4.0380      2.00000
      5      -3.8437      2.00000
      6      -3.6311      2.00000
      7      -2.5931      2.00000
      8      -0.7021      2.00000
      9      -0.1180      2.00000
     10       5.6914      0.00000
     11       6.6207      0.00000
     12      11.9240      0.00000
     13      12.6529      0.00000

 k-point    17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -10.3252      2.00000
      2      -4.3079      2.00000
      3      -4.2217      2.00000
      4      -4.1621      2.00000
      5      -3.9056      2.00000
      6      -3.8546      2.00000
      7      -1.5980      2.00000
      8      -0.0845      2.00000
      9       0.7720      2.00000
     10       6.7805      0.00000
     11       7.2825      0.00000
     12       8.9624      0.00000
     13      10.6764      0.00000

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -10.0717      2.00000
      2      -4.2432      2.00000
      3      -4.1871      2.00000
      4      -3.9900      2.00000
      5      -3.8822      2.00000
      6      -3.7248      2.00000
      7      -2.5522      2.00000
      8      -0.5662      2.00000
      9       0.3806      2.00000
     10       6.8946      0.00000
     11       7.8223      0.00000
     12       9.2658      0.00000
     13      11.0875      0.00000

 k-point    19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1      -9.9671      2.00000
      2      -4.2890      2.00000
      3      -4.1125      2.00000
      4      -4.0310      2.00000
      5      -3.8607      2.00000
      6      -3.6757      2.00000
      7      -2.4340      2.00000
      8      -0.6020      2.00000
      9      -0.2887      2.00000
     10       6.5253      0.00000
     11       6.9257      0.00000
     12      10.2359      0.00000
     13      12.1613      0.00000

 k-point    20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1      -9.9348      2.00000
      2      -4.2435      2.00000
      3      -4.1202      2.00000
      4      -3.9565      2.00000
      5      -3.9102      2.00000
      6      -3.5561      2.00000
      7      -2.5987      2.00000
      8      -1.0511      2.00000
      9      -0.1946      2.00000
     10       6.9648      0.00000
     11       8.0155      0.00000
     12       9.8080      0.00000
     13      10.7946      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
 40.261  46.238  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 46.238  53.105  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   8.380   0.000   0.000  11.357   0.000   0.000
 -0.000  -0.000   0.000   8.380   0.000   0.000  11.357   0.000
 -0.000  -0.000   0.000   0.000   8.380   0.000   0.000  11.357
 -0.000  -0.000  11.357   0.000   0.000  15.412   0.000   0.000
 -0.000  -0.000   0.000  11.357   0.000   0.000  15.412   0.000
 -0.000  -0.000   0.000   0.000  11.357   0.000   0.000  15.412
 total augmentation occupancy for first ion, spin component:           1
 11.067  -6.784  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -6.784   4.807   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.741  -0.000   0.000  -1.074   0.000  -0.000
 -0.000   0.000  -0.000   3.741   0.000   0.000  -1.074  -0.000
 -0.000   0.000   0.000   0.000   3.741  -0.000  -0.000  -1.074
  0.000  -0.000  -1.074   0.000  -0.000   0.358  -0.000   0.000
  0.000  -0.000   0.000  -1.074  -0.000  -0.000   0.358   0.000
  0.000  -0.000  -0.000  -0.000  -1.074   0.000   0.000   0.358


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


    CHARGE:  cpu time      0.0459: real time      0.0523
    FORLOC:  cpu time      0.0064: real time      0.0072
    FORNL :  cpu time      0.0354: real time      0.0393
    STRESS:  cpu time      0.1674: real time      0.1674
    FORCOR:  cpu time      0.0747: real time      0.0748
    FORHAR:  cpu time      0.0152: real time      0.0157
    MIXING:  cpu time      0.0037: real time      0.0038
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    69.85475    69.85475    69.85475
  Ewald    -414.27101  -414.27101  -414.27101     0.00000    -0.00000     0.00000
  Hartree   230.07260   230.07260   230.07260     0.00000     0.00000     0.00000
  E(xc)     -93.49787   -93.49787   -93.49787    -0.00000    -0.00000    -0.00000
  Local      -6.25693    -6.25693    -6.25693     0.00008     0.00008     0.00008
  n-local    40.18076    40.68665    37.87524     1.72075    -1.19806     0.72555
  augment    23.18649    23.18649    23.18649    -0.00006    -0.00006    -0.00006
  Kinetic   152.94405   152.58577   148.38725     3.88786    -2.34918     1.64278
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02540    -0.02540    -0.02540     0.00000    -0.00000     0.00000
  in kB      -1.00560    -1.00560    -1.00560     0.00000    -0.00000     0.00000
  external pressure =       -1.01 kB  Pullay stress =        0.00 kB


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

  length of vectors
     3.853731957  3.853731957  3.853731957     0.317807488  0.317807488  0.317807488


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.405E-06 -.405E-06 -.483E-06   -.526E-13 0.417E-13 0.495E-13   -.128E-15 -.727E-16 -.875E-16   0.433E-09 0.433E-09 0.433E-09
   0.261E-06 0.261E-06 0.251E-06   0.520E-13 -.393E-13 -.505E-13   0.271E-16 0.271E-16 0.386E-16   -.301E-08 -.301E-08 -.301E-08
 -----------------------------------------------------------------------------------------------
   -.144E-06 -.144E-06 -.231E-06   -.629E-15 0.248E-14 -.105E-14   -.101E-15 -.456E-16 -.489E-16   -.258E-08 -.258E-08 -.258E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.36250      1.36250      1.36250         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.85178987 eV

  energy  without entropy=       -6.85178987  energy(sigma->0) =       -6.85178987
 


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


    POTLOK:  cpu time      0.1671: real time      0.1690


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


 
 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      0.0605: real time      0.0630
    LRDIAG:  cpu time      0.0037: real time      0.0042
    LRDIIS:  cpu time      0.4725: real time      0.5256
    --------------------------------------------
      LOOP:  cpu time      0.5368: real time      0.5931

  free energy    TOTEN  =       -51.71992929 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0687: real time      0.1086
    LRDIAG:  cpu time      0.0039: real time      0.0045
    LRDIIS:  cpu time      0.4718: real time      0.5451
    --------------------------------------------
      LOOP:  cpu time      0.5445: real time      0.6581

  free energy    TOTEN  =       -50.84747417 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0690: real time      0.1163
    LRDIAG:  cpu time      0.0034: real time      0.0039
    LRDIIS:  cpu time      0.5046: real time      0.5829
    --------------------------------------------
      LOOP:  cpu time      0.5770: real time      0.7031

  free energy    TOTEN  =       -51.10624893 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0036: real time      0.0288
    LRDIIS:  cpu time      0.5108: real time      0.5865
    --------------------------------------------
      LOOP:  cpu time      0.5143: real time      0.6152

  free energy    TOTEN  =       -51.11056804 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0033: real time      0.0304
    LRDIIS:  cpu time      0.5093: real time      0.5796
    --------------------------------------------
      LOOP:  cpu time      0.5127: real time      0.6099

  free energy    TOTEN  =       -51.10920560 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0034: real time      0.0290
    LRDIIS:  cpu time      0.4772: real time      0.5171
    --------------------------------------------
      LOOP:  cpu time      0.4806: real time      0.5460

  free energy    TOTEN  =       -51.10899377 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0036: real time      0.0290
    LRDIIS:  cpu time      0.4435: real time      0.4475
    --------------------------------------------
      LOOP:  cpu time      0.4471: real time      0.4765

  free energy    TOTEN  =       -51.10876399 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0080: real time      0.0381
    LRDIIS:  cpu time      0.3966: real time      0.3979
    --------------------------------------------
      LOOP:  cpu time      0.4046: real time      0.4359

  free energy    TOTEN  =       -51.10876359 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0038: real time      0.0249
    LRDIIS:  cpu time      0.3511: real time      0.3567
    --------------------------------------------
      LOOP:  cpu time      0.3549: real time      0.3815

  free energy    TOTEN  =       -51.10875292 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0034: real time      0.0333
    LRDIIS:  cpu time      0.2967: real time      0.2987
    --------------------------------------------
      LOOP:  cpu time      0.3001: real time      0.3320

  free energy    TOTEN  =       -51.10875374 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0032: real time      0.0239
    LRDIIS:  cpu time      0.2778: real time      0.2798
    --------------------------------------------
      LOOP:  cpu time      0.2810: real time      0.3037

  free energy    TOTEN  =       -51.10875352 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0036: real time      0.0293
    LRDIIS:  cpu time      0.2572: real time      0.2586
    --------------------------------------------
      LOOP:  cpu time      0.2607: real time      0.2879

  free energy    TOTEN  =       -51.10875326 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.0582: real time      0.0583
    LRDIAG:  cpu time      0.0034: real time      0.0034
    LRDIIS:  cpu time      0.4143: real time      0.4145
    --------------------------------------------
      LOOP:  cpu time      0.4760: real time      0.4764

  free energy    TOTEN  =       -52.92667033 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0602: real time      0.0828
    LRDIAG:  cpu time      0.0032: real time      0.0032
    LRDIIS:  cpu time      0.3848: real time      0.3848
    --------------------------------------------
      LOOP:  cpu time      0.4483: real time      0.4709

  free energy    TOTEN  =       -52.03502277 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0605: real time      0.0921
    LRDIAG:  cpu time      0.0028: real time      0.0028
    LRDIIS:  cpu time      0.4148: real time      0.4168
    --------------------------------------------
      LOOP:  cpu time      0.4780: real time      0.5116

  free energy    TOTEN  =       -52.21283070 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0036: real time      0.0246
    LRDIIS:  cpu time      0.4259: real time      0.4276
    --------------------------------------------
      LOOP:  cpu time      0.4295: real time      0.4522

  free energy    TOTEN  =       -52.21551945 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0033: real time      0.0239
    LRDIIS:  cpu time      0.4282: real time      0.4303
    --------------------------------------------
      LOOP:  cpu time      0.4315: real time      0.4542

  free energy    TOTEN  =       -52.21414160 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0035: real time      0.0251
    LRDIIS:  cpu time      0.4324: real time      0.4342
    --------------------------------------------
      LOOP:  cpu time      0.4359: real time      0.4593

  free energy    TOTEN  =       -52.21392511 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0038: real time      0.0251
    LRDIIS:  cpu time      0.4351: real time      0.4366
    --------------------------------------------
      LOOP:  cpu time      0.4389: real time      0.4616

  free energy    TOTEN  =       -52.21369598 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0033: real time      0.0352
    LRDIIS:  cpu time      0.3882: real time      0.3902
    --------------------------------------------
      LOOP:  cpu time      0.3915: real time      0.4254

  free energy    TOTEN  =       -52.21369362 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0032: real time      0.0262
    LRDIIS:  cpu time      0.3372: real time      0.3392
    --------------------------------------------
      LOOP:  cpu time      0.3404: real time      0.3654

  free energy    TOTEN  =       -52.21368315 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0033: real time      0.0279
    LRDIIS:  cpu time      0.3064: real time      0.3084
    --------------------------------------------
      LOOP:  cpu time      0.3097: real time      0.3363

  free energy    TOTEN  =       -52.21368520 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0033: real time      0.0342
    LRDIIS:  cpu time      0.2816: real time      0.2835
    --------------------------------------------
      LOOP:  cpu time      0.2849: real time      0.3177

  free energy    TOTEN  =       -52.21368539 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0033: real time      0.0331
    LRDIIS:  cpu time      0.2635: real time      0.2656
    --------------------------------------------
      LOOP:  cpu time      0.2668: real time      0.2987

  free energy    TOTEN  =       -52.21368551 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0033: real time      0.0278
    LRDIIS:  cpu time      0.2500: real time      0.2521
    --------------------------------------------
      LOOP:  cpu time      0.2533: real time      0.2799

  free energy    TOTEN  =       -52.21368578 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0052: real time      0.0267
    LRDIIS:  cpu time      0.2361: real time      0.2377
    --------------------------------------------
      LOOP:  cpu time      0.2414: real time      0.2643

  free energy    TOTEN  =       -52.21368580 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0035: real time      0.0245
    LRDIIS:  cpu time      0.2309: real time      0.2353
    --------------------------------------------
      LOOP:  cpu time      0.2344: real time      0.2598

  free energy    TOTEN  =       -52.21368606 eV
  ---------------------------------------------------


----------------------------------------- Iteration    2(  16)  ---------------------------------------


    LRDIAG:  cpu time      0.0037: real time      0.0247
    LRDIIS:  cpu time      0.2269: real time      0.2291
    --------------------------------------------
      LOOP:  cpu time      0.2306: real time      0.2537

  free energy    TOTEN  =       -52.21368588 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.0586: real time      0.0587
    LRDIAG:  cpu time      0.0032: real time      0.0032
    LRDIIS:  cpu time      0.3892: real time      0.3893
    --------------------------------------------
      LOOP:  cpu time      0.4510: real time      0.4513

  free energy    TOTEN  =       -38.94716617 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0597: real time      0.0873
    LRDIAG:  cpu time      0.0032: real time      0.0032
    LRDIIS:  cpu time      0.3887: real time      0.3888
    --------------------------------------------
      LOOP:  cpu time      0.4516: real time      0.4792

  free energy    TOTEN  =       -41.71813665 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0603: real time      0.0876
    LRDIAG:  cpu time      0.0028: real time      0.0028
    LRDIIS:  cpu time      0.4031: real time      0.4031
    --------------------------------------------
      LOOP:  cpu time      0.4662: real time      0.4935

  free energy    TOTEN  =       -41.99604805 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0033: real time      0.0324
    LRDIIS:  cpu time      0.4157: real time      0.4178
    --------------------------------------------
      LOOP:  cpu time      0.4190: real time      0.4501

  free energy    TOTEN  =       -42.00253526 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0033: real time      0.0324
    LRDIIS:  cpu time      0.4245: real time      0.4272
    --------------------------------------------
      LOOP:  cpu time      0.4278: real time      0.4597

  free energy    TOTEN  =       -42.00398937 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0045: real time      0.0256
    LRDIIS:  cpu time      0.4248: real time      0.4266
    --------------------------------------------
      LOOP:  cpu time      0.4293: real time      0.4523

  free energy    TOTEN  =       -42.00404066 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0032: real time      0.0320
    LRDIIS:  cpu time      0.4209: real time      0.4230
    --------------------------------------------
      LOOP:  cpu time      0.4241: real time      0.4549

  free energy    TOTEN  =       -42.00405540 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0035: real time      0.0248
    LRDIIS:  cpu time      0.3769: real time      0.3785
    --------------------------------------------
      LOOP:  cpu time      0.3804: real time      0.4033

  free energy    TOTEN  =       -42.00405614 eV
  ---------------------------------------------------


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




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


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


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

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


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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

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


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


The dynamic configuration has the point symmetry C_2v.


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



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


   POT+DIJ:  cpu time      0.3417: real time      0.3424
    HAMIL1:  cpu time      0.1016: real time      0.1016
    LRDIAG:  cpu time      0.0109: real time      0.0109
    LRDIIS:  cpu time      0.3331: real time      0.3331
    LRDIAG:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      0.7903: real time      0.7913

 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 =        -0.67550281
  ---------------------------------------------------
  free energy    TOTEN  =        -0.67550281 eV

  energy without entropy =       -0.67550281


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


   POT+DIJ:  cpu time      0.3316: real time      0.3317
    HAMIL1:  cpu time      0.1010: real time      0.1011
    LRDIAG:  cpu time      0.0106: real time      0.0106
    LRDIIS:  cpu time      0.3999: real time      0.4025
    LRDIAG:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      0.8462: real time      0.8490

 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 =        -0.71357999
  ---------------------------------------------------
  free energy    TOTEN  =        -0.71357999 eV

  energy without entropy =       -0.71357999


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


   POT+DIJ:  cpu time      0.3292: real time      0.3292
    HAMIL1:  cpu time      0.1006: real time      0.1006
    LRDIAG:  cpu time      0.0102: real time      0.0102
    LRDIIS:  cpu time      0.4080: real time      0.4114
    LRDIAG:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      0.8509: real time      0.8544

 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 =        -0.71421875
  ---------------------------------------------------
  free energy    TOTEN  =        -0.71421875 eV

  energy without entropy =       -0.71421875


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


   POT+DIJ:  cpu time      0.3296: real time      0.3297
    HAMIL1:  cpu time      0.1017: real time      0.1017
    LRDIAG:  cpu time      0.0104: real time      0.0104
    LRDIIS:  cpu time      0.4087: real time      0.4088
    LRDIAG:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      0.8532: real time      0.8534

 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 =        -0.71423856
  ---------------------------------------------------
  free energy    TOTEN  =        -0.71423856 eV

  energy without entropy =       -0.71423856


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


   POT+DIJ:  cpu time      0.3352: real time      0.3357
    HAMIL1:  cpu time      0.1015: real time      0.1015
    LRDIAG:  cpu time      0.0106: real time      0.0106
    LRDIIS:  cpu time      0.4092: real time      0.4092
    LRDIAG:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      0.8592: real time      0.8598

 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 =        -0.71424127
  ---------------------------------------------------
  free energy    TOTEN  =        -0.71424127 eV

  energy without entropy =       -0.71424127


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


   POT+DIJ:  cpu time      0.3318: real time      0.3319
    HAMIL1:  cpu time      0.1032: real time      0.1033
    LRDIAG:  cpu time      0.0106: real time      0.0106
    LRDIIS:  cpu time      0.3317: real time      0.3317
    LRDIAG:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      0.7801: real time      0.7803

 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 =        -0.71424142
  ---------------------------------------------------
  free energy    TOTEN  =        -0.71424142 eV

  energy without entropy =       -0.71424142


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


 change of polarisation eV/A/(eV/A) component  1 :     1.428     0.617     0.168
 dielectric tensor                  component  1 :     7.387     2.760     0.750


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


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


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

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


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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

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


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


The dynamic configuration has the point symmetry C_2v.


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



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


   POT+DIJ:  cpu time      0.3334: real time      0.3338
    HAMIL1:  cpu time      0.1009: real time      0.1010
    LRDIAG:  cpu time      0.0104: real time      0.0104
    LRDIIS:  cpu time      0.3364: real time      0.3364
    LRDIAG:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      0.7841: real time      0.7848

 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 =        -0.69709731
  ---------------------------------------------------
  free energy    TOTEN  =        -0.69709731 eV

  energy without entropy =       -0.69709731


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


   POT+DIJ:  cpu time      0.3347: real time      0.3347
    HAMIL1:  cpu time      0.1008: real time      0.1009
    LRDIAG:  cpu time      0.0103: real time      0.0103
    LRDIIS:  cpu time      0.3984: real time      0.3985
    LRDIAG:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      0.8476: real time      0.8479

 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 =        -0.73689286
  ---------------------------------------------------
  free energy    TOTEN  =        -0.73689286 eV

  energy without entropy =       -0.73689286


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


   POT+DIJ:  cpu time      0.3386: real time      0.3412
    HAMIL1:  cpu time      0.1008: real time      0.1008
    LRDIAG:  cpu time      0.0103: real time      0.0103
    LRDIIS:  cpu time      0.4066: real time      0.4066
    LRDIAG:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      0.8590: real time      0.8618

 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 =        -0.73752103
  ---------------------------------------------------
  free energy    TOTEN  =        -0.73752103 eV

  energy without entropy =       -0.73752103


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


   POT+DIJ:  cpu time      0.3299: real time      0.3299
    HAMIL1:  cpu time      0.1009: real time      0.1009
    LRDIAG:  cpu time      0.0105: real time      0.0105
    LRDIIS:  cpu time      0.4087: real time      0.4088
    LRDIAG:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      0.8528: real time      0.8530

 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 =        -0.73754115
  ---------------------------------------------------
  free energy    TOTEN  =        -0.73754115 eV

  energy without entropy =       -0.73754115


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


   POT+DIJ:  cpu time      0.3303: real time      0.3304
    HAMIL1:  cpu time      0.1008: real time      0.1009
    LRDIAG:  cpu time      0.0114: real time      0.0114
    LRDIIS:  cpu time      0.4098: real time      0.4098
    LRDIAG:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      0.8551: real time      0.8554

 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 =        -0.73754390
  ---------------------------------------------------
  free energy    TOTEN  =        -0.73754390 eV

  energy without entropy =       -0.73754390


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


   POT+DIJ:  cpu time      0.3327: real time      0.3327
    HAMIL1:  cpu time      0.1012: real time      0.1012
    LRDIAG:  cpu time      0.0104: real time      0.0104
    LRDIIS:  cpu time      0.3259: real time      0.3259
    LRDIAG:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      0.7728: real time      0.7731

 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 =        -0.73754405
  ---------------------------------------------------
  free energy    TOTEN  =        -0.73754405 eV

  energy without entropy =       -0.73754405


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


 change of polarisation eV/A/(eV/A) component  2 :     0.617     1.475    -0.213
 dielectric tensor                  component  2 :     2.760     7.596    -0.953


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


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


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

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


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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

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


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


The dynamic configuration has the point symmetry C_2v.


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



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


   POT+DIJ:  cpu time      0.3373: real time      0.3377
    HAMIL1:  cpu time      0.1010: real time      0.1010
    LRDIAG:  cpu time      0.0103: real time      0.0103
    LRDIIS:  cpu time      0.3351: real time      0.3352
    LRDIAG:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      0.7869: real time      0.7876

 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 =        -0.36566899
  ---------------------------------------------------
  free energy    TOTEN  =        -0.36566899 eV

  energy without entropy =       -0.36566899


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


   POT+DIJ:  cpu time      0.3306: real time      0.3306
    HAMIL1:  cpu time      0.1010: real time      0.1011
    LRDIAG:  cpu time      0.0103: real time      0.0103
    LRDIIS:  cpu time      0.4052: real time      0.4053
    LRDIAG:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      0.8503: real time      0.8506

 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 =        -0.39582069
  ---------------------------------------------------
  free energy    TOTEN  =        -0.39582069 eV

  energy without entropy =       -0.39582069


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


   POT+DIJ:  cpu time      0.3424: real time      0.3450
    HAMIL1:  cpu time      0.1017: real time      0.1017
    LRDIAG:  cpu time      0.0107: real time      0.0107
    LRDIIS:  cpu time      0.3957: real time      0.3958
    LRDIAG:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      0.8532: real time      0.8560

 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 =        -0.39640579
  ---------------------------------------------------
  free energy    TOTEN  =        -0.39640579 eV

  energy without entropy =       -0.39640579


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


   POT+DIJ:  cpu time      0.3295: real time      0.3296
    HAMIL1:  cpu time      0.1009: real time      0.1009
    LRDIAG:  cpu time      0.0103: real time      0.0103
    LRDIIS:  cpu time      0.4007: real time      0.4007
    LRDIAG:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      0.8442: real time      0.8445

 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 =        -0.39641259
  ---------------------------------------------------
  free energy    TOTEN  =        -0.39641259 eV

  energy without entropy =       -0.39641259


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


   POT+DIJ:  cpu time      0.3302: real time      0.3302
    HAMIL1:  cpu time      0.1010: real time      0.1010
    LRDIAG:  cpu time      0.0103: real time      0.0103
    LRDIIS:  cpu time      0.4065: real time      0.4066
    LRDIAG:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      0.8508: real time      0.8510

 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 =        -0.39641280
  ---------------------------------------------------
  free energy    TOTEN  =        -0.39641280 eV

  energy without entropy =       -0.39641280


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


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


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


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


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

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


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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

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


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .


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



 HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
 ------------------------------------------------------
           6.509316     0.000000    -0.000000
           0.000000     6.509316    -0.000000
          -0.000000    -0.000000     6.509316
 ------------------------------------------------------



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


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


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

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


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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

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


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


The dynamic configuration has the point symmetry C_2v.


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



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


   POT+DIJ:  cpu time      0.3390: real time      0.3411
    HAMIL1:  cpu time      0.3240: real time      0.3241
    LRDIAG:  cpu time      0.0170: real time      0.0170
    LRDIIS:  cpu time      1.0577: real time      1.0578
    LRDIAG:  cpu time      0.0093: real time      0.0093
    --------------------------------------------
      LOOP:  cpu time      1.7471: real time      1.7496

 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 =        -0.57870453
  ---------------------------------------------------
  free energy    TOTEN  =        -0.57870453 eV

  energy without entropy =       -0.57870453


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


   POT+DIJ:  cpu time      0.3288: real time      0.3288
    HAMIL1:  cpu time      0.3261: real time      0.3275
    LRDIAG:  cpu time      0.0188: real time      0.0201
    LRDIIS:  cpu time      1.2991: real time      1.2993
    LRDIAG:  cpu time      0.0092: real time      0.0092
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      2.1862: real time      2.1892

 Broyden mixing:
  rms(total) = 0.14920E+00    rms(broyden)= 0.14920E+00
  rms(prec ) = 0.38000E+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 =        -0.61552340
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61552340 eV

  energy without entropy =       -0.61552340


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


   POT+DIJ:  cpu time      0.3282: real time      0.3282
    HAMIL1:  cpu time      0.3253: real time      0.3253
    LRDIAG:  cpu time      0.0170: real time      0.0170
    LRDIIS:  cpu time      1.2442: real time      1.2443
    LRDIAG:  cpu time      0.0141: real time      0.0141
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      2.1322: real time      2.1327

 Broyden mixing:
  rms(total) = 0.80052E-01    rms(broyden)= 0.80052E-01
  rms(prec ) = 0.18807E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9984
  1.9984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01557976
  -V(xc)+E(xc)   XCENC  =         0.00008772
  PAW double counting   =         0.10813403       -0.10844590
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57026504
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58606896 eV

  energy without entropy =       -0.58606896


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


   POT+DIJ:  cpu time      0.3331: real time      0.3331
    HAMIL1:  cpu time      0.3255: real time      0.3255
    LRDIAG:  cpu time      0.0170: real time      0.0170
    LRDIIS:  cpu time      1.2881: real time      1.2910
    LRDIAG:  cpu time      0.0092: real time      0.0092
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.1765: real time      2.1797

 Broyden mixing:
  rms(total) = 0.21930E-01    rms(broyden)= 0.21930E-01
  rms(prec ) = 0.52026E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1095
  2.1095  2.1095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05552948
  -V(xc)+E(xc)   XCENC  =         0.00036283
  PAW double counting   =         0.41640793       -0.41738955
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.54764349
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60379176 eV

  energy without entropy =       -0.60379176


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


   POT+DIJ:  cpu time      0.3281: real time      0.3281
    HAMIL1:  cpu time      0.3239: real time      0.3240
    LRDIAG:  cpu time      0.0170: real time      0.0170
    LRDIIS:  cpu time      1.2504: real time      1.2506
    LRDIAG:  cpu time      0.0093: real time      0.0093
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.1322: real time      2.1326

 Broyden mixing:
  rms(total) = 0.43269E-02    rms(broyden)= 0.43269E-02
  rms(prec ) = 0.12090E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9310
  2.5044  1.6444  1.6444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06650689
  -V(xc)+E(xc)   XCENC  =         0.00052748
  PAW double counting   =         0.48721187       -0.48842662
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55271118
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61990535 eV

  energy without entropy =       -0.61990535


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


   POT+DIJ:  cpu time      0.3286: real time      0.3286
    HAMIL1:  cpu time      0.3314: real time      0.3314
    LRDIAG:  cpu time      0.0173: real time      0.0173
    LRDIIS:  cpu time      1.3017: real time      1.3019
    LRDIAG:  cpu time      0.0093: real time      0.0093
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      2.1930: real time      2.1935

 Broyden mixing:
  rms(total) = 0.26764E-02    rms(broyden)= 0.26764E-02
  rms(prec ) = 0.66039E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8972
  2.8768  2.1449  1.2836  1.2836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06901479
  -V(xc)+E(xc)   XCENC  =         0.00053440
  PAW double counting   =         0.48151561       -0.48272613
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55066172
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62035263 eV

  energy without entropy =       -0.62035263


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


   POT+DIJ:  cpu time      0.3342: real time      0.3369
    HAMIL1:  cpu time      0.3242: real time      0.3242
    LRDIAG:  cpu time      0.0170: real time      0.0170
    LRDIIS:  cpu time      1.2728: real time      1.2730
    LRDIAG:  cpu time      0.0093: real time      0.0093
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      2.1607: real time      2.1638

 Broyden mixing:
  rms(total) = 0.27403E-03    rms(broyden)= 0.27403E-03
  rms(prec ) = 0.59484E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8083
  2.9710  2.4079  1.3715  1.3715  0.9197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06872988
  -V(xc)+E(xc)   XCENC  =         0.00054321
  PAW double counting   =         0.46679043       -0.46797543
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55198712
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62135878 eV

  energy without entropy =       -0.62135878


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


   POT+DIJ:  cpu time      0.3339: real time      0.3340
    HAMIL1:  cpu time      0.3252: real time      0.3252
    LRDIAG:  cpu time      0.0169: real time      0.0169
    LRDIIS:  cpu time      1.3286: real time      1.3289
    LRDIAG:  cpu time      0.0092: real time      0.0092
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      2.2181: real time      2.2187

 Broyden mixing:
  rms(total) = 0.18125E-03    rms(broyden)= 0.18125E-03
  rms(prec ) = 0.48263E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7643
  2.9909  2.5017  1.5853  1.5853  0.9614  0.9614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06872642
  -V(xc)+E(xc)   XCENC  =         0.00054397
  PAW double counting   =         0.46481051       -0.46599304
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55208730
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62145228 eV

  energy without entropy =       -0.62145228


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


   POT+DIJ:  cpu time      0.3282: real time      0.3282
    HAMIL1:  cpu time      0.3253: real time      0.3259
    LRDIAG:  cpu time      0.0172: real time      0.0172
    LRDIIS:  cpu time      1.2793: real time      1.2823
    LRDIAG:  cpu time      0.0093: real time      0.0093
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      2.1632: real time      2.1674

 Broyden mixing:
  rms(total) = 0.60004E-04    rms(broyden)= 0.60004E-04
  rms(prec ) = 0.10349E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7575
  3.0778  2.5668  2.2172  1.5539  1.0257  1.0257  0.8356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876251
  -V(xc)+E(xc)   XCENC  =         0.00054392
  PAW double counting   =         0.46513115       -0.46631553
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55204817
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62145115 eV

  energy without entropy =       -0.62145115


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


   POT+DIJ:  cpu time      0.3333: real time      0.3334
    HAMIL1:  cpu time      0.3244: real time      0.3244
    LRDIAG:  cpu time      0.0177: real time      0.0177
    LRDIIS:  cpu time      1.0116: real time      1.0118
    LRDIAG:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.9002: real time      1.9006

 Broyden mixing:
  rms(total) = 0.21595E-04    rms(broyden)= 0.21595E-04
  rms(prec ) = 0.27265E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8499
  3.0842  2.6383  2.6383  1.9291  1.5095  1.0456  1.0456  0.9084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876354
  -V(xc)+E(xc)   XCENC  =         0.00054403
  PAW double counting   =         0.46540166       -0.46658643
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55205733
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62146161 eV

  energy without entropy =       -0.62146161


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


   POT+DIJ:  cpu time      0.3281: real time      0.3281
    HAMIL1:  cpu time      0.3245: real time      0.3245
    LRDIAG:  cpu time      0.0169: real time      0.0169
    LRDIIS:  cpu time      0.8237: real time      0.8239
    LRDIAG:  cpu time      0.0093: real time      0.0093
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.7149: real time      1.7192

 Broyden mixing:
  rms(total) = 0.79946E-05    rms(broyden)= 0.79946E-05
  rms(prec ) = 0.22841E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7689
  3.1246  2.7513  2.4098  2.1116  1.5531  1.0033  1.0520  1.0520  0.8624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876137
  -V(xc)+E(xc)   XCENC  =         0.00054404
  PAW double counting   =         0.46561059       -0.46679540
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55206104
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62146318 eV

  energy without entropy =       -0.62146318


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


   POT+DIJ:  cpu time      0.3310: real time      0.3337
    HAMIL1:  cpu time      0.3244: real time      0.3244
    LRDIAG:  cpu time      0.0170: real time      0.0170
    LRDIIS:  cpu time      0.6201: real time      0.6202
    LRDIAG:  cpu time      0.0092: real time      0.0092
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.5063: real time      1.5093

 Broyden mixing:
  rms(total) = 0.16402E-05    rms(broyden)= 0.16402E-05
  rms(prec ) = 0.45244E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7262
  3.1203  2.6134  2.4962  2.2754  1.5822  1.1192  1.1192  1.0170  1.0170  0.9022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876277
  -V(xc)+E(xc)   XCENC  =         0.00054403
  PAW double counting   =         0.46561370       -0.46679846
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55205822
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62146172 eV

  energy without entropy =       -0.62146172


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


   POT+DIJ:  cpu time      0.3292: real time      0.3293
    HAMIL1:  cpu time      0.3256: real time      0.3258
    LRDIAG:  cpu time      0.0170: real time      0.0170
    LRDIIS:  cpu time      0.5404: real time      0.5404
    LRDIAG:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.4255: real time      1.4259

 Broyden mixing:
  rms(total) = 0.39294E-06    rms(broyden)= 0.39294E-06
  rms(prec ) = 0.13003E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7893
  3.1629  2.9296  2.6083  2.3710  2.0010  1.5643  1.0776  1.0776  1.0348  0.9702
  0.8856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876413
  -V(xc)+E(xc)   XCENC  =         0.00054403
  PAW double counting   =         0.46560777       -0.46679252
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55205719
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62146203 eV

  energy without entropy =       -0.62146203


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


 change of polarisation eV/A/(eV/A) component  1 :     1.148     0.291     0.137
 dielectric tensor                  component  1 :     6.132     1.300     0.613


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


    FORLOC:  cpu time      0.0055: real time      0.0055
    FORNL :  cpu time      0.0629: real time      0.0629
    STRESS:  cpu time      0.3948: real time      0.3948
    FORCOR:  cpu time      0.0734: real time      0.0734
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0055: real time      0.0055
    FORNL :  cpu time      0.0628: real time      0.0628
    STRESS:  cpu time      0.4028: real time      0.4029
    FORCOR:  cpu time      0.0737: real time      0.0737
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORNLD:  cpu time      0.2470: real time      0.2470

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (e Angst)
 -----------------------------------------------------------------------------
     0.00004  0.00000 -0.00000           ( -0.00000  0.00000  0.00000)
     0.00000 -0.00047 -1.76416           (  0.00000 -0.00000 -0.00371)
     0.00000 -1.76416 -0.00047           (  0.00000 -0.00371 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (C/m^2)
 -----------------------------------------------------------------------------
     0.00001  0.00000 -0.00000
     0.00000 -0.00018 -0.69842
     0.00000 -0.69842 -0.00018


      POSITION         DIRECTION 1           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.36250      1.36250      1.36250    -2.08107 -0.00000 -0.00000 (  0.81532  6.00000)
      0.00000      0.00000      0.00000     2.04434  0.00000 -0.00000 ( -8.04553 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.03672 -0.00000 -0.00000




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


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


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

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


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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

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


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


The dynamic configuration has the point symmetry C_2v.


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



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


   POT+DIJ:  cpu time      0.3276: real time      0.3326
    HAMIL1:  cpu time      0.3256: real time      0.3256
    LRDIAG:  cpu time      0.0171: real time      0.0171
    LRDIIS:  cpu time      1.0584: real time      1.0586
    LRDIAG:  cpu time      0.0092: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time      1.7380: real time      1.7435

 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 =        -0.58082043
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58082043 eV

  energy without entropy =       -0.58082043


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


   POT+DIJ:  cpu time      0.3117: real time      0.3117
    HAMIL1:  cpu time      0.3241: real time      0.3241
    LRDIAG:  cpu time      0.0174: real time      0.0174
    LRDIIS:  cpu time      1.2960: real time      1.2962
    LRDIAG:  cpu time      0.0092: real time      0.0092
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      2.1619: real time      2.1624

 Broyden mixing:
  rms(total) = 0.14920E+00    rms(broyden)= 0.14920E+00
  rms(prec ) = 0.38003E+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 =        -0.61548407
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61548407 eV

  energy without entropy =       -0.61548407


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


   POT+DIJ:  cpu time      0.3131: real time      0.3131
    HAMIL1:  cpu time      0.3269: real time      0.3269
    LRDIAG:  cpu time      0.0172: real time      0.0172
    LRDIIS:  cpu time      1.2455: real time      1.2486
    LRDIAG:  cpu time      0.0094: real time      0.0094
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.1164: real time      2.1198

 Broyden mixing:
  rms(total) = 0.80072E-01    rms(broyden)= 0.80072E-01
  rms(prec ) = 0.18808E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9989
  1.9989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01558216
  -V(xc)+E(xc)   XCENC  =         0.00008772
  PAW double counting   =         0.10813389       -0.10844579
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57025272
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58605905 eV

  energy without entropy =       -0.58605905


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


   POT+DIJ:  cpu time      0.3113: real time      0.3113
    HAMIL1:  cpu time      0.3256: real time      0.3256
    LRDIAG:  cpu time      0.0169: real time      0.0169
    LRDIIS:  cpu time      1.4250: real time      1.5387
    LRDIAG:  cpu time      0.0110: real time      0.0126
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.3098: real time      2.4331

 Broyden mixing:
  rms(total) = 0.21951E-01    rms(broyden)= 0.21951E-01
  rms(prec ) = 0.52085E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1097
  2.1097  2.1097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05553673
  -V(xc)+E(xc)   XCENC  =         0.00036285
  PAW double counting   =         0.41669796       -0.41767948
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.54764265
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60379805 eV

  energy without entropy =       -0.60379805


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


   POT+DIJ:  cpu time      0.3572: real time      0.3962
    HAMIL1:  cpu time      0.3599: real time      0.3805
    LRDIAG:  cpu time      0.0178: real time      0.0178
    LRDIIS:  cpu time      1.3275: real time      1.3896
    LRDIAG:  cpu time      0.0092: real time      0.0092
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.2757: real time      2.3976

 Broyden mixing:
  rms(total) = 0.43741E-02    rms(broyden)= 0.43741E-02
  rms(prec ) = 0.12330E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9229
  2.5012  1.6337  1.6337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06647331
  -V(xc)+E(xc)   XCENC  =         0.00052750
  PAW double counting   =         0.48721261       -0.48842716
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55275544
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61991580 eV

  energy without entropy =       -0.61991580


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


   POT+DIJ:  cpu time      0.3124: real time      0.3125
    HAMIL1:  cpu time      0.3257: real time      0.3258
    LRDIAG:  cpu time      0.0170: real time      0.0170
    LRDIIS:  cpu time      1.3965: real time      1.4692
    LRDIAG:  cpu time      0.0095: real time      0.0095
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.2660: real time      2.3390

 Broyden mixing:
  rms(total) = 0.26900E-02    rms(broyden)= 0.26900E-02
  rms(prec ) = 0.66032E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8964
  2.8742  2.1447  1.2833  1.2833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06900662
  -V(xc)+E(xc)   XCENC  =         0.00053428
  PAW double counting   =         0.48189069       -0.48310148
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55065658
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62033972 eV

  energy without entropy =       -0.62033972


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


   POT+DIJ:  cpu time      0.3133: real time      0.3134
    HAMIL1:  cpu time      0.3267: real time      0.3267
    LRDIAG:  cpu time      0.0173: real time      0.0173
    LRDIIS:  cpu time      1.2774: real time      1.2826
    LRDIAG:  cpu time      0.0096: real time      0.0096
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      2.1483: real time      2.1538

 Broyden mixing:
  rms(total) = 0.27341E-03    rms(broyden)= 0.27340E-03
  rms(prec ) = 0.58667E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8063
  2.9677  2.4054  1.3665  1.3665  0.9253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06873331
  -V(xc)+E(xc)   XCENC  =         0.00054321
  PAW double counting   =         0.46697436       -0.46815934
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55198274
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62135783 eV

  energy without entropy =       -0.62135783


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


   POT+DIJ:  cpu time      0.3161: real time      0.3190
    HAMIL1:  cpu time      0.3257: real time      0.3258
    LRDIAG:  cpu time      0.0170: real time      0.0170
    LRDIIS:  cpu time      1.3309: real time      1.3311
    LRDIAG:  cpu time      0.0096: real time      0.0096
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      2.2041: real time      2.2074

 Broyden mixing:
  rms(total) = 0.18004E-03    rms(broyden)= 0.18004E-03
  rms(prec ) = 0.47998E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7655
  2.9918  2.4990  1.5849  1.5849  0.9662  0.9662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06872684
  -V(xc)+E(xc)   XCENC  =         0.00054397
  PAW double counting   =         0.46497035       -0.46615287
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55208656
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62145195 eV

  energy without entropy =       -0.62145195


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


   POT+DIJ:  cpu time      0.3133: real time      0.3134
    HAMIL1:  cpu time      0.3287: real time      0.3287
    LRDIAG:  cpu time      0.0179: real time      0.0179
    LRDIIS:  cpu time      1.3011: real time      1.3053
    LRDIAG:  cpu time      0.0094: real time      0.0094
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      2.1742: real time      2.1794

 Broyden mixing:
  rms(total) = 0.58964E-04    rms(broyden)= 0.58964E-04
  rms(prec ) = 0.98882E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7574
  3.0782  2.5647  2.2190  1.5497  1.0279  1.0279  0.8342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876238
  -V(xc)+E(xc)   XCENC  =         0.00054393
  PAW double counting   =         0.46527535       -0.46645973
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55204881
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62145164 eV

  energy without entropy =       -0.62145164


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


 change of polarisation eV/A/(eV/A) component  2 :     0.289     1.148     0.099
 dielectric tensor                  component  2 :     1.292     6.132     0.441


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


    FORLOC:  cpu time      0.0054: real time      0.0054
    FORNL :  cpu time      0.0593: real time      0.0593
    STRESS:  cpu time      0.3953: real time      0.3954
    FORCOR:  cpu time      0.0653: real time      0.0653
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0054: real time      0.0054
    FORNL :  cpu time      0.0598: real time      0.0598
    STRESS:  cpu time      0.3945: real time      0.3949
    FORCOR:  cpu time      0.0657: real time      0.0657
    OFIELD:  cpu time      0.0003: real time      0.0003
    FORNLD:  cpu time      0.2452: real time      0.2452

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (e Angst)
 -----------------------------------------------------------------------------
    -0.00095 -0.00000 -1.76956           (  0.00000  0.00000 -0.00916)
    -0.00000  0.00040  0.00000           (  0.00000 -0.00000  0.00000)
    -1.76956  0.00000 -0.00095           ( -0.00916  0.00000  0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00038 -0.00000 -0.70056
    -0.00000  0.00016  0.00000
    -0.70056  0.00000 -0.00038


      POSITION         DIRECTION 2           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.36250      1.36250      1.36250    -0.00000 -2.08160 -0.00000 (  0.81532  6.00000)
      0.00000      0.00000      0.00000     0.00000  2.04413  0.00000 ( -8.04553 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.00000 -0.03747 -0.00000




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


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


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

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


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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

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


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


The dynamic configuration has the point symmetry C_2v.


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



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


   POT+DIJ:  cpu time      0.3200: real time      0.3201
    HAMIL1:  cpu time      0.3257: real time      0.3257
    LRDIAG:  cpu time      0.0170: real time      0.0170
    LRDIIS:  cpu time      1.0588: real time      1.0590
    LRDIAG:  cpu time      0.0093: real time      0.0093
    --------------------------------------------
      LOOP:  cpu time      1.7309: real time      1.7314

 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 =        -0.57910024
  ---------------------------------------------------
  free energy    TOTEN  =        -0.57910024 eV

  energy without entropy =       -0.57910024


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


   POT+DIJ:  cpu time      0.3119: real time      0.3120
    HAMIL1:  cpu time      0.3268: real time      0.3268
    LRDIAG:  cpu time      0.0175: real time      0.0175
    LRDIIS:  cpu time      1.3010: real time      1.3012
    LRDIAG:  cpu time      0.0093: real time      0.0093
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      2.1736: real time      2.1769

 Broyden mixing:
  rms(total) = 0.14920E+00    rms(broyden)= 0.14920E+00
  rms(prec ) = 0.38001E+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 =        -0.61533851
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61533851 eV

  energy without entropy =       -0.61533851


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


   POT+DIJ:  cpu time      0.3120: real time      0.3120
    HAMIL1:  cpu time      0.3249: real time      0.3250
    LRDIAG:  cpu time      0.0171: real time      0.0171
    LRDIIS:  cpu time      1.2508: real time      1.2531
    LRDIAG:  cpu time      0.0092: real time      0.0092
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.1169: real time      2.1195

 Broyden mixing:
  rms(total) = 0.80071E-01    rms(broyden)= 0.80070E-01
  rms(prec ) = 0.18809E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9989
  1.9989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01557987
  -V(xc)+E(xc)   XCENC  =         0.00008772
  PAW double counting   =         0.10819271       -0.10850459
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.57025947
  ---------------------------------------------------
  free energy    TOTEN  =        -0.58606350 eV

  energy without entropy =       -0.58606350


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


   POT+DIJ:  cpu time      0.3119: real time      0.3119
    HAMIL1:  cpu time      0.3263: real time      0.3263
    LRDIAG:  cpu time      0.0170: real time      0.0170
    LRDIIS:  cpu time      1.2936: real time      1.3025
    LRDIAG:  cpu time      0.0092: real time      0.0092
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.1610: real time      2.1702

 Broyden mixing:
  rms(total) = 0.21925E-01    rms(broyden)= 0.21925E-01
  rms(prec ) = 0.52032E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1087
  2.1087  2.1087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05554479
  -V(xc)+E(xc)   XCENC  =         0.00036291
  PAW double counting   =         0.41684773       -0.41782941
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.54763613
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60379968 eV

  energy without entropy =       -0.60379968


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


   POT+DIJ:  cpu time      0.3118: real time      0.3119
    HAMIL1:  cpu time      0.3252: real time      0.3252
    LRDIAG:  cpu time      0.0170: real time      0.0170
    LRDIIS:  cpu time      1.2936: real time      1.3082
    LRDIAG:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      2.1649: real time      2.1799

 Broyden mixing:
  rms(total) = 0.43305E-02    rms(broyden)= 0.43305E-02
  rms(prec ) = 0.12156E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9251
  2.5046  1.6354  1.6354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06648902
  -V(xc)+E(xc)   XCENC  =         0.00052739
  PAW double counting   =         0.48729515       -0.48850964
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55272450
  ---------------------------------------------------
  free energy    TOTEN  =        -0.61990062 eV

  energy without entropy =       -0.61990062


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


   POT+DIJ:  cpu time      0.3189: real time      0.3189
    HAMIL1:  cpu time      0.3258: real time      0.3259
    LRDIAG:  cpu time      0.0169: real time      0.0169
    LRDIIS:  cpu time      1.3047: real time      1.3048
    LRDIAG:  cpu time      0.0092: real time      0.0092
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      2.1787: real time      2.1791

 Broyden mixing:
  rms(total) = 0.26753E-02    rms(broyden)= 0.26753E-02
  rms(prec ) = 0.65678E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8976
  2.8767  2.1467  1.2834  1.2834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06901100
  -V(xc)+E(xc)   XCENC  =         0.00053440
  PAW double counting   =         0.48186800       -0.48307867
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55066532
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62035258 eV

  energy without entropy =       -0.62035258


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


   POT+DIJ:  cpu time      0.3119: real time      0.3119
    HAMIL1:  cpu time      0.3252: real time      0.3252
    LRDIAG:  cpu time      0.0170: real time      0.0170
    LRDIIS:  cpu time      1.2823: real time      1.2855
    LRDIAG:  cpu time      0.0092: real time      0.0092
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      2.1486: real time      2.1520

 Broyden mixing:
  rms(total) = 0.27475E-03    rms(broyden)= 0.27475E-03
  rms(prec ) = 0.59828E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8074
  2.9693  2.4081  1.3691  1.3691  0.9213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06872890
  -V(xc)+E(xc)   XCENC  =         0.00054322
  PAW double counting   =         0.46699844       -0.46818337
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55198834
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62135895 eV

  energy without entropy =       -0.62135895


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


   POT+DIJ:  cpu time      0.3120: real time      0.3121
    HAMIL1:  cpu time      0.3248: real time      0.3249
    LRDIAG:  cpu time      0.0170: real time      0.0170
    LRDIIS:  cpu time      1.3273: real time      1.3275
    LRDIAG:  cpu time      0.0093: real time      0.0093
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      2.1934: real time      2.1938

 Broyden mixing:
  rms(total) = 0.17939E-03    rms(broyden)= 0.17939E-03
  rms(prec ) = 0.47723E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7649
  2.9894  2.5022  1.5845  1.5845  0.9644  0.9644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06872702
  -V(xc)+E(xc)   XCENC  =         0.00054397
  PAW double counting   =         0.46502302       -0.46620552
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55208585
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62145140 eV

  energy without entropy =       -0.62145140


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


   POT+DIJ:  cpu time      0.3119: real time      0.3119
    HAMIL1:  cpu time      0.3244: real time      0.3244
    LRDIAG:  cpu time      0.0172: real time      0.0172
    LRDIIS:  cpu time      1.2743: real time      1.2745
    LRDIAG:  cpu time      0.0092: real time      0.0092
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      2.1401: real time      2.1405

 Broyden mixing:
  rms(total) = 0.59693E-04    rms(broyden)= 0.59692E-04
  rms(prec ) = 0.10185E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7572
  3.0771  2.5653  2.2182  1.5527  1.0260  1.0260  0.8350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06876260
  -V(xc)+E(xc)   XCENC  =         0.00054393
  PAW double counting   =         0.46533526       -0.46651963
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.55204784
  ---------------------------------------------------
  free energy    TOTEN  =        -0.62145087 eV

  energy without entropy =       -0.62145087


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


 change of polarisation eV/A/(eV/A) component  3 :     0.220     0.208     1.148
 dielectric tensor                  component  3 :     0.982     0.931     6.132


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


    FORLOC:  cpu time      0.0055: real time      0.0055
    FORNL :  cpu time      0.0596: real time      0.0596
    STRESS:  cpu time      0.3977: real time      0.3978
    FORCOR:  cpu time      0.0666: real time      0.0666
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0055: real time      0.0055
    FORNL :  cpu time      0.0595: real time      0.0595
    STRESS:  cpu time      0.3949: real time      0.3950
    FORCOR:  cpu time      0.0656: real time      0.0656
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORNLD:  cpu time      0.2467: real time      0.2467

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (e Angst)
 -----------------------------------------------------------------------------
    -0.00098 -1.73358  0.00000           (  0.00000  0.02690  0.00000)
    -1.73358 -0.00098  0.00000           (  0.02690  0.00000  0.00000)
     0.00000  0.00000  0.00044           (  0.00000  0.00000 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00039 -0.68632  0.00000
    -0.68632 -0.00039  0.00000
     0.00000  0.00000  0.00018


      POSITION         DIRECTION 3           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.36250      1.36250      1.36250    -0.00000 -0.00000 -2.08164 (  0.81532  6.00000)
      0.00000      0.00000      0.00000     0.00000  0.00000  2.04413 ( -8.04553 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.00000 -0.00000 -0.03751




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


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


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

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


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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

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


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .


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



 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
           6.132217     0.000000     0.000000
           0.000000     6.132217    -0.000000
           0.000000    -0.000000     6.132217
 ------------------------------------------------------



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


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


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

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


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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

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


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


The dynamic configuration has the point symmetry C_2v.


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



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


   POT+DIJ:  cpu time      0.6772: real time      0.6773
    HAMIL1:  cpu time      0.3303: real time      0.3324
    LRDIAG:  cpu time      0.0093: real time      0.0093
    LRDIIS:  cpu time      1.7796: real time      1.7829
    LRDIAG:  cpu time      0.0094: real time      0.0094
 BZINTS: Fermi energy:    1.880476;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
 BZINTS: Fermi energy:    1.883177;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
    --------------------------------------------
      LOOP:  cpu time      2.8087: real time      2.8145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04983338
  -V(xc)+E(xc)   XCENC  =         0.00016883
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05741631
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10708087 eV

  energy without entropy =       -0.10708087


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


   POT+DIJ:  cpu time      0.6707: real time      0.6708
    HAMIL1:  cpu time      0.3253: real time      0.3254
    LRDIAG:  cpu time      0.0093: real time      0.0093
    LRDIIS:  cpu time      1.1856: real time      1.1858
    LRDIAG:  cpu time      0.0093: real time      0.0093
 BZINTS: Fermi energy:    1.880476;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
 BZINTS: Fermi energy:    1.883177;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      2.4161: real time      2.4167

 Broyden mixing:
  rms(total) = 0.80274E+00    rms(broyden)= 0.80270E+00
  rms(prec ) = 0.13644E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04983338
  -V(xc)+E(xc)   XCENC  =         0.00016883
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05519361
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10485816 eV

  energy without entropy =       -0.10485816


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


   POT+DIJ:  cpu time      0.6688: real time      0.6689
    HAMIL1:  cpu time      0.3253: real time      0.3259
    LRDIAG:  cpu time      0.0093: real time      0.0093
    LRDIIS:  cpu time      1.2542: real time      1.2545
    LRDIAG:  cpu time      0.0095: real time      0.0095
 BZINTS: Fermi energy:    1.880478;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
 BZINTS: Fermi energy:    1.883115;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.4821: real time      2.4835

 Broyden mixing:
  rms(total) = 0.39360E+00    rms(broyden)= 0.39360E+00
  rms(prec ) = 0.71460E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7728
  1.7728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05160826
  -V(xc)+E(xc)   XCENC  =         0.00017510
  PAW double counting   =         0.00107087       -0.00107123
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05389118
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10532470 eV

  energy without entropy =       -0.10532470


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


   POT+DIJ:  cpu time      0.6800: real time      0.6858
    HAMIL1:  cpu time      0.3259: real time      0.3260
    LRDIAG:  cpu time      0.0093: real time      0.0093
    LRDIIS:  cpu time      1.2545: real time      1.2569
    LRDIAG:  cpu time      0.0092: real time      0.0092
 BZINTS: Fermi energy:    1.880478;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
 BZINTS: Fermi energy:    1.883050;   18.000000 electrons
         Band energy:-0.638654E+02;  BLOECHL correction:    0.000000
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.4937: real time      2.5022

 Broyden mixing:
  rms(total) = 0.81512E-01    rms(broyden)= 0.81511E-01
  rms(prec ) = 0.14931E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8525
  1.2696  2.4354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05339338
  -V(xc)+E(xc)   XCENC  =         0.00018222
  PAW double counting   =         0.00293281       -0.00293364
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05262104
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10583303 eV

  energy without entropy =       -0.10583303


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


   POT+DIJ:  cpu time      0.6680: real time      0.6681
    HAMIL1:  cpu time      0.3258: real time      0.3258
    LRDIAG:  cpu time      0.0093: real time      0.0093
    LRDIIS:  cpu time      1.2964: real time      1.2966
    LRDIAG:  cpu time      0.0093: real time      0.0093
 BZINTS: Fermi energy:    1.880478;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
 BZINTS: Fermi energy:    1.883047;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.5244: real time      2.5250

 Broyden mixing:
  rms(total) = 0.48644E-01    rms(broyden)= 0.48644E-01
  rms(prec ) = 0.56937E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8180
  0.8692  2.6074  1.9775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05341194
  -V(xc)+E(xc)   XCENC  =         0.00018274
  PAW double counting   =         0.00286936       -0.00287002
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05265760
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10588746 eV

  energy without entropy =       -0.10588746


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


   POT+DIJ:  cpu time      0.6730: real time      0.6755
    HAMIL1:  cpu time      0.3263: real time      0.3263
    LRDIAG:  cpu time      0.0093: real time      0.0093
    LRDIIS:  cpu time      1.2517: real time      1.2519
    LRDIAG:  cpu time      0.0093: real time      0.0093
 BZINTS: Fermi energy:    1.880478;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
 BZINTS: Fermi energy:    1.883050;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      2.4848: real time      2.4877

 Broyden mixing:
  rms(total) = 0.21815E-01    rms(broyden)= 0.21815E-01
  rms(prec ) = 0.25688E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8164
  0.9895  2.3676  2.3676  1.5407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05329305
  -V(xc)+E(xc)   XCENC  =         0.00018242
  PAW double counting   =         0.00246933       -0.00246983
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05275949
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10587063 eV

  energy without entropy =       -0.10587063


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


   POT+DIJ:  cpu time      0.6687: real time      0.6688
    HAMIL1:  cpu time      0.3258: real time      0.3259
    LRDIAG:  cpu time      0.0093: real time      0.0093
    LRDIIS:  cpu time      1.2200: real time      1.2202
    LRDIAG:  cpu time      0.0092: real time      0.0091
 BZINTS: Fermi energy:    1.880478;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
 BZINTS: Fermi energy:    1.883048;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      2.4492: real time      2.4497

 Broyden mixing:
  rms(total) = 0.33379E-02    rms(broyden)= 0.33379E-02
  rms(prec ) = 0.47953E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7270
  2.6880  2.4336  1.5739  0.9221  1.0172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05334974
  -V(xc)+E(xc)   XCENC  =         0.00018254
  PAW double counting   =         0.00225512       -0.00225557
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05271040
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10587805 eV

  energy without entropy =       -0.10587805


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


   POT+DIJ:  cpu time      0.6741: real time      0.6765
    HAMIL1:  cpu time      0.3267: real time      0.3268
    LRDIAG:  cpu time      0.0092: real time      0.0092
    LRDIIS:  cpu time      1.3045: real time      1.3072
    LRDIAG:  cpu time      0.0093: real time      0.0093
 BZINTS: Fermi energy:    1.880478;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
 BZINTS: Fermi energy:    1.883048;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      2.5391: real time      2.5444

 Broyden mixing:
  rms(total) = 0.46531E-03    rms(broyden)= 0.46531E-03
  rms(prec ) = 0.88365E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8508
  2.8073  2.3185  2.3185  1.0031  0.9653  1.6922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05333577
  -V(xc)+E(xc)   XCENC  =         0.00018250
  PAW double counting   =         0.00221459       -0.00221503
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05272156
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10587527 eV

  energy without entropy =       -0.10587527


----------------------------------------- Iteration    4(   9)  ---------------------------------------


   POT+DIJ:  cpu time      0.6700: real time      0.6702
    HAMIL1:  cpu time      0.3264: real time      0.3265
    LRDIAG:  cpu time      0.0093: real time      0.0093
    LRDIIS:  cpu time      1.2337: real time      1.2339
    LRDIAG:  cpu time      0.0093: real time      0.0093
 BZINTS: Fermi energy:    1.880478;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
 BZINTS: Fermi energy:    1.883048;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      2.4641: real time      2.4646

 Broyden mixing:
  rms(total) = 0.57194E-03    rms(broyden)= 0.57194E-03
  rms(prec ) = 0.11775E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7728
  2.9226  2.5676  2.5031  1.5412  1.0363  0.9194  0.9194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05332899
  -V(xc)+E(xc)   XCENC  =         0.00018248
  PAW double counting   =         0.00222293       -0.00222338
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05272712
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10587408 eV

  energy without entropy =       -0.10587408


----------------------------------------- Iteration    4(  10)  ---------------------------------------


   POT+DIJ:  cpu time      0.6705: real time      0.6730
    HAMIL1:  cpu time      0.3267: real time      0.3267
    LRDIAG:  cpu time      0.0093: real time      0.0093
    LRDIIS:  cpu time      1.2231: real time      1.2233
    LRDIAG:  cpu time      0.0093: real time      0.0093
 BZINTS: Fermi energy:    1.880478;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
 BZINTS: Fermi energy:    1.883048;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      2.4543: real time      2.4571

 Broyden mixing:
  rms(total) = 0.67155E-04    rms(broyden)= 0.67155E-04
  rms(prec ) = 0.15915E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7479
  3.0076  2.5926  2.3737  1.5690  1.2526  1.2526  0.9325  1.0026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05333304
  -V(xc)+E(xc)   XCENC  =         0.00018249
  PAW double counting   =         0.00221826       -0.00221870
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05272373
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10587473 eV

  energy without entropy =       -0.10587473

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.4524      0.00000
      3       0.0011      0.00000
      4      -0.4533      0.00000
      5      -0.0000      0.00000
      6      -0.0000      0.00000
      7       0.1906      0.00000
      8      -0.0000      0.00000
      9      -0.1891      0.00000
     10       0.0002      0.00000
     11       0.1981      0.00000
     12       0.1443      0.00000
     13      -0.3420      0.00000

 k-point   2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0292      0.00000
      2       0.4771      0.00000
      3       0.1423      0.00000
      4      -0.6751      0.00000
      5       0.0107      0.00000
      6       0.0173      0.00000
      7       0.6582      0.00000
      8      -0.8229      0.00000
      9       0.4802      0.00000
     10      -0.1998      0.00000
     11      -0.3520      0.00000
     12      -0.9117      0.00000
     13       0.6998      0.00000

 k-point   3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.1125      0.00000
      2      -0.0653      0.00000
      3      -0.6347      0.00000
      4       0.5231      0.00000
      5       0.0734      0.00000
      6      -0.0008      0.00000
      7       0.8197      0.00000
      8      -1.0039      0.00000
      9       1.1341      0.00000
     10      -0.6784      0.00000
     11      -2.4870      0.00000
     12       1.2650      0.00000
     13      -0.2708      0.00000

 k-point   4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.2043      0.00000
      2      -0.2302      0.00000
      3      -0.5707      0.00000
      4       0.4429      0.00000
      5       0.0992      0.00000
      6      -0.0365      0.00000
      7       1.0614      0.00000
      8      -1.0807      0.00000
      9       1.5434      0.00000
     10      -0.8864      0.00000
     11      -3.0703      0.00000
     12       1.5985      0.00000
     13      -0.5090      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

 k-point   6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0761      0.00000
      2       0.0156      0.00000
      3      -0.1456      0.00000
      4      -0.0486      0.00000
      5       0.0533      0.00000
      6       0.0351      0.00000
      7       0.9696      0.00000
      8       0.3738      0.00000
      9      -0.8341      0.00000
     10      -0.2625      0.00000
     11       0.0737      0.00000
     12      -0.5566      0.00000
     13      -1.1066      0.00000

 k-point   7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.1615      0.00000
      2      -0.3846      0.00000
      3      -0.2627      0.00000
      4       0.1163      0.00000
      5       0.0529      0.00000
      6       0.2263      0.00000
      7       1.1747      0.00000
      8      -0.7967      0.00000
      9       0.6534      0.00000
     10      -0.6053      0.00000
     11       0.6580      0.00000
     12      -1.6593      0.00000
     13      -1.1114      0.00000

 k-point   8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.1719      0.00000
      2      -0.3921      0.00000
      3      -0.2678      0.00000
      4      -0.0935      0.00000
      5       0.0602      0.00000
      6       0.2290      0.00000
      7       1.2666      0.00000
      8      -0.6279      0.00000
      9       0.6743      0.00000
     10      -0.6722      0.00000
     11       0.4129      0.00000
     12      -1.6566      0.00000
     13      -0.6632      0.00000

 k-point   9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0859      0.00000
      2      -0.4045      0.00000
      3      -0.1540      0.00000
      4       0.4339      0.00000
      5       0.0458      0.00000
      6       0.0009      0.00000
      7       0.6415      0.00000
      8      -0.4320      0.00000
      9       0.4070      0.00000
     10      -0.5300      0.00000
     11       0.3100      0.00000
     12      -1.2310      0.00000
     13      -0.0759      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

 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       0.0165      0.00000
     13       0.0002      0.00000

 k-point  12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0742      0.00000
      2      -0.1015      0.00000
      3      -0.1289      0.00000
      4      -0.1617      0.00000
      5       0.0252      0.00000
      6       0.2064      0.00000
      7       0.9815      0.00000
      8      -0.8451      0.00000
      9       0.2639      0.00000
     10      -0.1082      0.00000
     11       0.1975      0.00000
     12      -0.8061      0.00000
     13      -1.1069      0.00000

 k-point  13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0802      0.00000
      2      -0.1392      0.00000
      3      -0.1343      0.00000
      4      -0.2014      0.00000
      5       0.0324      0.00000
      6       0.0937      0.00000
      7       1.1613      0.00000
      8      -0.7919      0.00000
      9       0.2703      0.00000
     10      -0.1437      0.00000
     11       0.2852      0.00000
     12      -1.0167      0.00000
     13      -1.0270      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

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

 k-point  17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.1531      0.00000
      2      -0.2361      0.00000
      3      -0.3645      0.00000
      4       0.0520      0.00000
      5       0.1071      0.00000
      6       0.1771      0.00000
      7       1.5814      0.00000
      8       0.4950      0.00000
      9      -1.2386      0.00000
     10      -0.0036      0.00000
     11      -0.0132      0.00000
     12      -2.2550      0.00000
     13       0.5772      0.00000

 k-point  18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.1698      0.00000
      2      -0.2463      0.00000
      3      -0.5695      0.00000
      4      -0.1386      0.00000
      5       0.1010      0.00000
      6       0.3514      0.00000
      7       1.4915      0.00000
      8       0.6339      0.00000
      9      -0.9838      0.00000
     10      -0.3134      0.00000
     11      -0.7307      0.00000
     12      -0.9823      0.00000
     13       0.0834      0.00000

 k-point  19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.0785      0.00000
      2      -0.0837      0.00000
      3      -0.3555      0.00000
      4      -0.0837      0.00000
      5       0.0583      0.00000
      6       0.1629      0.00000
      7       1.0278      0.00000
      8       0.5071      0.00000
      9      -1.0232      0.00000
     10       0.1175      0.00000
     11      -0.0088      0.00000
     12      -1.6521      0.00000
     13       0.5652      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

 k-point  21 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0303      0.00000
      2      -0.4769      0.00000
      3       0.4744      0.00000
      4       0.0585      0.00000
      5      -0.0214      0.00000
      6      -0.0066      0.00000
      7      -0.6574      0.00000
      8       0.1710      0.00000
      9       0.1737      0.00000
     10       0.2003      0.00000
     11       0.3524      0.00000
     12      -0.3431      0.00000
     13       0.5556      0.00000

 k-point  22 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.1137      0.00000
      2       0.4947      0.00000
      3       0.2055      0.00000
      4      -0.5231      0.00000
      5      -0.0210      0.00000
      6      -0.0517      0.00000
      7      -0.8191      0.00000
      8      -0.5159      0.00000
      9       0.3875      0.00000
     10       0.6789      0.00000
     11      -0.4869      0.00000
     12       1.7095      0.00000
     13       0.2714      0.00000

 k-point  23 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.2055      0.00000
      2       0.4869      0.00000
      3       0.3141      0.00000
      4      -0.4428      0.00000
      5       0.0007      0.00000
      6      -0.0634      0.00000
      7      -1.0609      0.00000
      8      -0.8377      0.00000
      9       0.3769      0.00000
     10       0.8868      0.00000
     11      -0.7027      0.00000
     12       2.1751      0.00000
     13       0.5096      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       0.6899      0.00000
      4      -0.6898      0.00000
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     11       0.0001      0.00000
     12       0.5065      0.00000
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 k-point  25 :       0.0000    0.2857    0.1429
  band No.  band energies     occupation 
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     13      -0.8030      0.00000

 k-point  26 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
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     11      -0.0733      0.00000
     12       0.5570      0.00000
     13       1.1070      0.00000

 k-point  27 :       0.1429   -0.1429   -0.1429
  band No.  band energies     occupation 
      1      -0.0340      0.00000
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     10      -0.7044      0.00000
     11       0.2616      0.00000
     12      -0.9348      0.00000
     13       0.8034      0.00000

 k-point  28 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
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      3       0.6172      0.00000
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     11       1.7151      0.00000
     12      -1.3369      0.00000
     13      -0.4134      0.00000

 k-point  29 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
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      2       0.3847      0.00000
      3       0.2627      0.00000
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     10       0.6058      0.00000
     11      -0.6577      0.00000
     12       1.6596      0.00000
     13       1.1120      0.00000

 k-point  30 :       0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
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     10      -0.9321      0.00000
     11      -1.7148      0.00000
     12       1.3373      0.00000
     13       0.4139      0.00000

 k-point  31 :       0.0000   -0.4286    0.1429
  band No.  band energies     occupation 
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      2       0.3205      0.00000
      3       0.5862      0.00000
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      9       1.0006      0.00000
     10       0.8340      0.00000
     11       2.2964      0.00000
     12      -1.6848      0.00000
     13       0.6941      0.00000

 k-point  32 :       0.1429    0.0000   -0.4286
  band No.  band energies     occupation 
      1       0.1731      0.00000
      2       0.3922      0.00000
      3       0.2678      0.00000
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     11      -0.4126      0.00000
     12       1.6569      0.00000
     13       0.6638      0.00000

 k-point  33 :      -0.5714   -0.1429   -0.1429
  band No.  band energies     occupation 
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      9      -0.9997      0.00000
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     11      -2.2960      0.00000
     12       1.6851      0.00000
     13      -0.6935      0.00000

 k-point  34 :       0.0000   -0.2857    0.1429
  band No.  band energies     occupation 
      1       0.1896      0.00000
      2       0.3178      0.00000
      3       0.6232      0.00000
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     11       2.2049      0.00000
     12      -1.7957      0.00000
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 k-point  35 :       0.1429    0.0000   -0.2857
  band No.  band energies     occupation 
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      3       0.1539      0.00000
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     10       0.5305      0.00000
     11      -0.3096      0.00000
     12       1.2314      0.00000
     13       0.0764      0.00000

 k-point  36 :      -0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
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     11      -2.2045      0.00000
     12       1.7960      0.00000
     13      -1.2240      0.00000

 k-point  37 :       0.0000   -0.1429    0.1429
  band No.  band energies     occupation 
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     11       1.1667      0.00000
     12      -1.2422      0.00000
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 k-point  38 :      -0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
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     12       1.2426      0.00000
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 k-point  39 :       0.0000    0.2857    0.2857
  band No.  band energies     occupation 
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     11       0.0002      0.00000
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 k-point  40 :       0.0000    0.4286    0.2857
  band No.  band energies     occupation 
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     10       1.8187      0.00000
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     12       0.3143      0.00000
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 k-point  41 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
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     10       0.1086      0.00000
     11      -0.1970      0.00000
     12       0.8066      0.00000
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 k-point  42 :       0.1429   -0.2857   -0.2857
  band No.  band energies     occupation 
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     11       1.3643      0.00000
     12      -0.3137      0.00000
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 k-point  43 :       0.0000   -0.4286    0.2857
  band No.  band energies     occupation 
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 k-point  44 :       0.2857    0.0000   -0.4286
  band No.  band energies     occupation 
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     12       1.0173      0.00000
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 k-point  45 :      -0.7143   -0.2857   -0.2857
  band No.  band energies     occupation 
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 k-point  46 :       0.0000   -0.2857    0.2857
  band No.  band energies     occupation 
      1       0.2070      0.00000
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     12       1.5657      0.00000
     13      -2.1798      0.00000

 k-point  47 :      -0.5714   -0.2857   -0.2857
  band No.  band energies     occupation 
      1      -0.2058      0.00000
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     10      -1.5330      0.00000
     11      -0.6869      0.00000
     12      -1.5650      0.00000
     13       2.1801      0.00000

 k-point  48 :       0.0000    0.4286    0.4286
  band No.  band energies     occupation 
      1       0.0006      0.00000
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     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0004      0.00000
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 k-point  49 :       0.0000   -0.4286    0.4286
  band No.  band energies     occupation 
      1       0.0429      0.00000
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      3       0.7386      0.00000
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      9       0.5109      0.00000
     10       1.7546      0.00000
     11      -1.3052      0.00000
     12      -0.3849      0.00000
     13      -1.7061      0.00000

 k-point  50 :      -0.8571   -0.4286   -0.4286
  band No.  band energies     occupation 
      1      -0.0417      0.00000
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      3      -0.7385      0.00000
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      5       0.0123      0.00000
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      9      -0.5101      0.00000
     10      -1.7543      0.00000
     11       1.3056      0.00000
     12       0.3857      0.00000
     13       1.7066      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       0.0001      0.00000
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      5      -0.0000      0.00000
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     10       0.0003      0.00000
     11       0.0001      0.00000
     12       0.0002      0.00000
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 k-point  52 :       0.2857    0.1429    0.4286
  band No.  band energies     occupation 
      1       0.0006      0.00000
      2       0.0001      0.00000
      3       0.0000      0.00000
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      5      -0.0000      0.00000
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     10       0.0003      0.00000
     11       0.0002      0.00000
     12       0.0002      0.00000
     13       0.0002      0.00000

 k-point  53 :       0.1429    0.2857   -0.1429
  band No.  band energies     occupation 
      1       0.1543      0.00000
      2       0.2363      0.00000
      3       0.3645      0.00000
      4      -0.0519      0.00000
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      9       1.2395      0.00000
     10       0.0042      0.00000
     11       0.0136      0.00000
     12       2.2554      0.00000
     13      -0.5767      0.00000

 k-point  54 :       0.1429   -0.4286    0.2857
  band No.  band energies     occupation 
      1       0.0959      0.00000
      2       0.1818      0.00000
      3       0.4164      0.00000
      4      -0.2897      0.00000
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      9       0.3000      0.00000
     10       0.6629      0.00000
     11       0.8999      0.00000
     12      -0.6394      0.00000
     13      -0.5310      0.00000

 k-point  55 :       0.2857    0.1429   -0.4286
  band No.  band energies     occupation 
      1       0.0805      0.00000
      2       0.2790      0.00000
      3      -0.0514      0.00000
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      5      -0.0230      0.00000
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      9      -0.8694      0.00000
     10       0.8168      0.00000
     11      -1.3196      0.00000
     12       0.7487      0.00000
     13       1.6892      0.00000

 k-point  56 :       0.1429   -0.5714   -0.1429
  band No.  band energies     occupation 
      1       0.1710      0.00000
      2       0.2464      0.00000
      3       0.5696      0.00000
      4       0.1386      0.00000
      5      -0.1011      0.00000
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      8      -0.6331      0.00000
      9       0.9846      0.00000
     10       0.3139      0.00000
     11       0.7311      0.00000
     12       0.9828      0.00000
     13      -0.0828      0.00000

 k-point  57 :      -0.7143   -0.1429   -0.2857
  band No.  band energies     occupation 
      1      -0.0947      0.00000
      2      -0.1817      0.00000
      3      -0.4164      0.00000
      4       0.2897      0.00000
      5      -0.0252      0.00000
      6       0.1392      0.00000
      7       0.6603      0.00000
      8       0.2862      0.00000
      9      -0.2992      0.00000
     10      -0.6624      0.00000
     11      -0.8996      0.00000
     12       0.6399      0.00000
     13       0.5316      0.00000

 k-point  58 :       0.5714    0.7143    0.4286
  band No.  band energies     occupation 
      1      -0.0793      0.00000
      2      -0.2789      0.00000
      3       0.0514      0.00000
      4      -0.2095      0.00000
      5       0.0230      0.00000
      6       0.1948      0.00000
      7       1.0445      0.00000
      8      -1.3522      0.00000
      9       0.8703      0.00000
     10      -0.8162      0.00000
     11       1.3200      0.00000
     12      -0.7482      0.00000
     13      -1.6887      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
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     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0003      0.00000
     13       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
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      8       0.0004      0.00000
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     10       0.0002      0.00000
     11       0.0003      0.00000
     12       0.0003      0.00000
     13       0.0003      0.00000

 k-point  61 :       0.2857   -0.5714   -0.1429
  band No.  band energies     occupation 
      1       0.0797      0.00000
      2       0.0838      0.00000
      3       0.3555      0.00000
      4       0.0837      0.00000
      5      -0.0583      0.00000
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      7      -1.0273      0.00000
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      9       1.0239      0.00000
     10      -0.1171      0.00000
     11       0.0094      0.00000
     12       1.6526      0.00000
     13      -0.5646      0.00000

 k-point  62 :       0.1429   -0.2857    0.4286
  band No.  band energies     occupation 
      1       0.0974      0.00000
      2       0.1858      0.00000
      3       0.5682      0.00000
      4      -0.3007      0.00000
      5      -0.0035      0.00000
      6      -0.0244      0.00000
      7      -0.9105      0.00000
      8      -0.9196      0.00000
      9       0.9905      0.00000
     10       1.4151      0.00000
     11      -0.3868      0.00000
     12       0.5204      0.00000
     13      -1.3653      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

 k-point  64 :      -0.7143   -0.2857   -0.4286
  band No.  band energies     occupation 
      1      -0.0962      0.00000
      2      -0.1857      0.00000
      3      -0.5682      0.00000
      4       0.3007      0.00000
      5       0.0035      0.00000
      6       0.0244      0.00000
      7       0.9110      0.00000
      8       0.9203      0.00000
      9      -0.9897      0.00000
     10      -1.4147      0.00000
     11       0.3874      0.00000
     12      -0.5199      0.00000
     13       1.3658      0.00000


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


    FORLOC:  cpu time      0.0055: real time      0.0055
    FORNL :  cpu time      0.0595: real time      0.0595
    STRESS:  cpu time      0.3948: real time      0.3948
    FORCOR:  cpu time      0.0658: real time      0.0658
    OFIELD:  cpu time      0.0003: real time      0.0003
    FORLOC:  cpu time      0.0055: real time      0.0055
    FORNL :  cpu time      0.0594: real time      0.0594
    STRESS:  cpu time      0.3950: real time      0.3951
    FORCOR:  cpu time      0.0656: real time      0.0656
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0055: real time      0.0055
    FORNL :  cpu time      0.0595: real time      0.0595
    STRESS:  cpu time      0.3947: real time      0.3948
    FORCOR:  cpu time      0.0659: real time      0.0659
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0055: real time      0.0055
    FORNL :  cpu time      0.0595: real time      0.0595
    STRESS:  cpu time      0.3965: real time      0.3989
    FORCOR:  cpu time      0.0659: real time      0.0660
    OFIELD:  cpu time      0.0003: real time      0.0003

 INTERNAL STRAIN TENSOR  FOR ION    1  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
    -0.00229  0.00000  0.00000
     0.00000  0.00820 -4.70532
     0.00000 -4.70532  0.00820


 POSITION                   FORCE-CONSTANT FOR ION    1 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      1.36250      1.36250      1.36250        -5.317376     -0.000000     -0.000000
      0.00000      0.00000      0.00000         5.317376      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


 BORN EFFECTIVE CHARGE FOR ION    1 DIRECTION 1 :  -2.081  -0.000  -0.000
                   rigid augmentation           :   0.815   0.000   0.000
                   ionic contribution           :   6.000   0.000   0.000
                   Berry contribution           :  -8.897  -0.000  -0.000


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


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


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

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


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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

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


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


The dynamic configuration has the point symmetry C_2v.


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



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


   POT+DIJ:  cpu time      0.6801: real time      0.6802
    HAMIL1:  cpu time      0.3376: real time      0.3376
    LRDIAG:  cpu time      0.0093: real time      0.0093
    LRDIIS:  cpu time      1.1044: real time      1.1045
    LRDIAG:  cpu time      0.0092: real time      0.0092
 BZINTS: Fermi energy:    1.883203;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
 BZINTS: Fermi energy:    1.880476;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
    --------------------------------------------
      LOOP:  cpu time      2.1434: real time      2.1440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00837655
  -V(xc)+E(xc)   XCENC  =         0.00006003
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20322837
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21154489 eV

  energy without entropy =       -0.21154489


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


   POT+DIJ:  cpu time      0.6678: real time      0.6678
    HAMIL1:  cpu time      0.3370: real time      0.3371
    LRDIAG:  cpu time      0.0092: real time      0.0092
    LRDIIS:  cpu time      1.1665: real time      1.1693
    LRDIAG:  cpu time      0.0093: real time      0.0093
 BZINTS: Fermi energy:    1.883203;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
 BZINTS: Fermi energy:    1.880476;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      2.4060: real time      2.4091

 Broyden mixing:
  rms(total) = 0.54514E+00    rms(broyden)= 0.54503E+00
  rms(prec ) = 0.69209E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00837655
  -V(xc)+E(xc)   XCENC  =         0.00006003
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20149694
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20981346 eV

  energy without entropy =       -0.20981346


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


   POT+DIJ:  cpu time      0.6693: real time      0.6694
    HAMIL1:  cpu time      0.3355: real time      0.3355
    LRDIAG:  cpu time      0.0092: real time      0.0093
    LRDIIS:  cpu time      1.3153: real time      1.3155
    LRDIAG:  cpu time      0.0092: real time      0.0092
 BZINTS: Fermi energy:    1.883147;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
 BZINTS: Fermi energy:    1.880477;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.5544: real time      2.5555

 Broyden mixing:
  rms(total) = 0.32210E+00    rms(broyden)= 0.32209E+00
  rms(prec ) = 0.41785E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4166
  2.4166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00794152
  -V(xc)+E(xc)   XCENC  =         0.00005609
  PAW double counting   =         0.00038220       -0.00038264
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20162729
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20951317 eV

  energy without entropy =       -0.20951317


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


   POT+DIJ:  cpu time      0.6708: real time      0.6708
    HAMIL1:  cpu time      0.3368: real time      0.3369
    LRDIAG:  cpu time      0.0092: real time      0.0092
    LRDIIS:  cpu time      1.3079: real time      1.3109
    LRDIAG:  cpu time      0.0096: real time      0.0096
 BZINTS: Fermi energy:    1.883061;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
 BZINTS: Fermi energy:    1.880477;   18.000000 electrons
         Band energy:-0.638654E+02;  BLOECHL correction:    0.000000
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.5499: real time      2.5532

 Broyden mixing:
  rms(total) = 0.13998E-01    rms(broyden)= 0.13990E-01
  rms(prec ) = 0.31417E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7653
  0.9969  2.5337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00733981
  -V(xc)+E(xc)   XCENC  =         0.00005066
  PAW double counting   =         0.00211214       -0.00211307
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20180821
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20909828 eV

  energy without entropy =       -0.20909828


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


   POT+DIJ:  cpu time      0.6707: real time      0.6709
    HAMIL1:  cpu time      0.3360: real time      0.3360
    LRDIAG:  cpu time      0.0093: real time      0.0092
    LRDIIS:  cpu time      1.3649: real time      1.3651
    LRDIAG:  cpu time      0.0092: real time      0.0092
 BZINTS: Fermi energy:    1.883055;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
 BZINTS: Fermi energy:    1.880477;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.6049: real time      2.6055

 Broyden mixing:
  rms(total) = 0.82458E-02    rms(broyden)= 0.82452E-02
  rms(prec ) = 0.16457E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1512
  1.0302  2.5028  2.9207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00731914
  -V(xc)+E(xc)   XCENC  =         0.00005045
  PAW double counting   =         0.00221439       -0.00221509
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20181458
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20908398 eV

  energy without entropy =       -0.20908398


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


   POT+DIJ:  cpu time      0.6689: real time      0.6689
    HAMIL1:  cpu time      0.3355: real time      0.3356
    LRDIAG:  cpu time      0.0092: real time      0.0092
    LRDIIS:  cpu time      1.3162: real time      1.3191
    LRDIAG:  cpu time      0.0093: real time      0.0093
 BZINTS: Fermi energy:    1.883051;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
 BZINTS: Fermi energy:    1.880477;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.5550: real time      2.5581

 Broyden mixing:
  rms(total) = 0.18576E-02    rms(broyden)= 0.18575E-02
  rms(prec ) = 0.37075E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7641
  2.7137  2.4878  0.9974  0.8573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00731963
  -V(xc)+E(xc)   XCENC  =         0.00005041
  PAW double counting   =         0.00223796       -0.00223837
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.20181429
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20908391 eV

  energy without entropy =       -0.20908391

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.4524      0.00000
      3      -0.0010      0.00000
      4       0.4535      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7      -0.1900      0.00000
      8       0.0005      0.00000
      9       0.1893      0.00000
     10      -0.0000      0.00000
     11      -0.1980      0.00000
     12      -0.1443      0.00000
     13       0.3423      0.00000

 k-point   2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0297      0.00000
      2      -0.4770      0.00000
      3      -0.1422      0.00000
      4       0.6753      0.00000
      5      -0.0106      0.00000
      6      -0.0173      0.00000
      7      -0.6575      0.00000
      8       0.8226      0.00000
      9      -0.4796      0.00000
     10       0.2003      0.00000
     11       0.3523      0.00000
     12       0.9119      0.00000
     13      -0.6999      0.00000

 k-point   3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.1130      0.00000
      2       0.0656      0.00000
      3       0.6350      0.00000
      4      -0.5231      0.00000
      5      -0.0735      0.00000
      6       0.0008      0.00000
      7      -0.8192      0.00000
      8       1.0035      0.00000
      9      -1.1335      0.00000
     10       0.6791      0.00000
     11       2.4872      0.00000
     12      -1.2653      0.00000
     13       0.2711      0.00000

 k-point   4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.2048      0.00000
      2       0.2306      0.00000
      3       0.5709      0.00000
      4      -0.4429      0.00000
      5      -0.0995      0.00000
      6       0.0366      0.00000
      7      -1.0610      0.00000
      8       1.0803      0.00000
      9      -1.5428      0.00000
     10       0.8870      0.00000
     11       3.0705      0.00000
     12      -1.5989      0.00000
     13       0.5095      0.00000

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

 k-point   6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0766      0.00000
      2      -0.0155      0.00000
      3       0.1458      0.00000
      4       0.0488      0.00000
      5      -0.0533      0.00000
      6      -0.0351      0.00000
      7      -0.9691      0.00000
      8      -0.3734      0.00000
      9       0.8341      0.00000
     10       0.2630      0.00000
     11      -0.0736      0.00000
     12       0.5568      0.00000
     13       1.1067      0.00000

 k-point   7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.1620      0.00000
      2       0.3848      0.00000
      3       0.2630      0.00000
      4      -0.1162      0.00000
      5      -0.0530      0.00000
      6      -0.2263      0.00000
      7      -1.1743      0.00000
      8       0.7967      0.00000
      9      -0.6530      0.00000
     10       0.6058      0.00000
     11      -0.6580      0.00000
     12       1.6594      0.00000
     13       1.1119      0.00000

 k-point   8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.1724      0.00000
      2       0.3923      0.00000
      3       0.2681      0.00000
      4       0.0935      0.00000
      5      -0.0603      0.00000
      6      -0.2291      0.00000
      7      -1.2662      0.00000
      8       0.6279      0.00000
      9      -0.6739      0.00000
     10       0.6727      0.00000
     11      -0.4129      0.00000
     12       1.6567      0.00000
     13       0.6635      0.00000

 k-point   9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0864      0.00000
      2       0.4047      0.00000
      3       0.1543      0.00000
      4      -0.4339      0.00000
      5      -0.0459      0.00000
      6      -0.0008      0.00000
      7      -0.6411      0.00000
      8       0.4321      0.00000
      9      -0.4066      0.00000
     10       0.5305      0.00000
     11      -0.3099      0.00000
     12       1.2311      0.00000
     13       0.0760      0.00000

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

 k-point  11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2       0.0000      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7      -0.0000      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0163      0.00000
     13      -0.0000      0.00000

 k-point  12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0747      0.00000
      2       0.1017      0.00000
      3       0.1291      0.00000
      4       0.1619      0.00000
      5      -0.0253      0.00000
      6      -0.2065      0.00000
      7      -0.9811      0.00000
      8       0.8453      0.00000
      9      -0.2636      0.00000
     10       0.1083      0.00000
     11      -0.1972      0.00000
     12       0.8064      0.00000
     13       1.1070      0.00000

 k-point  13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0808      0.00000
      2       0.1393      0.00000
      3       0.1345      0.00000
      4       0.2015      0.00000
      5      -0.0324      0.00000
      6      -0.0937      0.00000
      7      -1.1609      0.00000
      8       0.7920      0.00000
      9      -0.2700      0.00000
     10       0.1439      0.00000
     11      -0.2849      0.00000
     12       1.0171      0.00000
     13       1.0271      0.00000

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

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

 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       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7      -0.0000      0.00000
      8      -0.0000      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0001      0.00000
     13      -0.0000      0.00000

 k-point  17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.1536      0.00000
      2       0.2363      0.00000
      3       0.3648      0.00000
      4      -0.0518      0.00000
      5      -0.1070      0.00000
      6      -0.1774      0.00000
      7      -1.5809      0.00000
      8      -0.4946      0.00000
      9       1.2384      0.00000
     10       0.0043      0.00000
     11       0.0132      0.00000
     12       2.2557      0.00000
     13      -0.5774      0.00000

 k-point  18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.1703      0.00000
      2       0.2466      0.00000
      3       0.5698      0.00000
      4       0.1387      0.00000
      5      -0.1012      0.00000
      6      -0.3516      0.00000
      7      -1.4910      0.00000
      8      -0.6336      0.00000
      9       0.9837      0.00000
     10       0.3138      0.00000
     11       0.7311      0.00000
     12       0.9829      0.00000
     13      -0.0835      0.00000

 k-point  19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.0790      0.00000
      2       0.0839      0.00000
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      6      -0.1629      0.00000
      7      -1.0275      0.00000
      8      -0.5067      0.00000
      9       1.0233      0.00000
     10      -0.1174      0.00000
     11       0.0092      0.00000
     12       1.6527      0.00000
     13      -0.5652      0.00000

 k-point  20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2       0.0000      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7      -0.0000      0.00000
      8      -0.0000      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000

 k-point  21 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0298      0.00000
      2       0.4771      0.00000
      3      -0.4744      0.00000
      4      -0.0584      0.00000
      5       0.0215      0.00000
      6       0.0067      0.00000
      7       0.6574      0.00000
      8      -0.1703      0.00000
      9      -0.1730      0.00000
     10      -0.2004      0.00000
     11      -0.3523      0.00000
     12       0.3434      0.00000
     13      -0.5555      0.00000

 k-point  22 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.1132      0.00000
      2      -0.4948      0.00000
      3      -0.2056      0.00000
      4       0.5232      0.00000
      5       0.0211      0.00000
      6       0.0519      0.00000
      7       0.8191      0.00000
      8       0.5164      0.00000
      9      -0.3866      0.00000
     10      -0.6791      0.00000
     11       0.4874      0.00000
     12      -1.7093      0.00000
     13      -0.2712      0.00000

 k-point  23 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.2050      0.00000
      2      -0.4870      0.00000
      3      -0.3143      0.00000
      4       0.4430      0.00000
      5      -0.0006      0.00000
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      7       1.0609      0.00000
      8       0.8383      0.00000
      9      -0.3760      0.00000
     10      -0.8871      0.00000
     11       0.7033      0.00000
     12      -2.1749      0.00000
     13      -0.5095      0.00000

 k-point  24 :       0.0000    0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2       0.0001      0.00000
      3      -0.6899      0.00000
      4       0.6900      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7      -0.0000      0.00000
      8      -0.7623      0.00000
      9       0.7621      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.5067      0.00000
     13       0.5067      0.00000

 k-point  25 :       0.0000    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0346      0.00000
      2      -0.0229      0.00000
      3      -0.6768      0.00000
      4       0.6636      0.00000
      5       0.0188      0.00000
      6      -0.0043      0.00000
      7       0.2586      0.00000
      8      -0.7433      0.00000
      9       0.8316      0.00000
     10      -0.7050      0.00000
     11       0.2615      0.00000
     12      -0.9351      0.00000
     13       0.8037      0.00000

 k-point  26 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
      1      -0.0767      0.00000
      2       0.0156      0.00000
      3      -0.1457      0.00000
      4      -0.0486      0.00000
      5       0.0535      0.00000
      6       0.0353      0.00000
      7       0.9690      0.00000
      8       0.3733      0.00000
      9      -0.8342      0.00000
     10      -0.2631      0.00000
     11       0.0736      0.00000
     12      -0.5569      0.00000
     13      -1.1067      0.00000

 k-point  27 :       0.1429   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.0344      0.00000
      2       0.0230      0.00000
      3       0.6769      0.00000
      4      -0.6635      0.00000
      5      -0.0187      0.00000
      6       0.0045      0.00000
      7      -0.2586      0.00000
      8       0.7431      0.00000
      9      -0.8317      0.00000
     10       0.7050      0.00000
     11      -0.2615      0.00000
     12       0.9350      0.00000
     13      -0.8037      0.00000

 k-point  28 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.1297      0.00000
      2      -0.2609      0.00000
      3      -0.6172      0.00000
      4       0.7437      0.00000
      5      -0.0286      0.00000
      6       0.0413      0.00000
      7       0.6254      0.00000
      8       1.1500      0.00000
      9      -0.8511      0.00000
     10      -0.9328      0.00000
     11      -1.7154      0.00000
     12       1.3376      0.00000
     13       0.4141      0.00000

 k-point  29 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.1622      0.00000
      2      -0.3848      0.00000
      3      -0.2628      0.00000
      4       0.1163      0.00000
      5       0.0531      0.00000
      6       0.2265      0.00000
      7       1.1743      0.00000
      8      -0.7968      0.00000
      9       0.6529      0.00000
     10      -0.6058      0.00000
     11       0.6580      0.00000
     12      -1.6594      0.00000
     13      -1.1120      0.00000

 k-point  30 :       0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1295      0.00000
      2       0.2611      0.00000
      3       0.6173      0.00000
      4      -0.7436      0.00000
      5       0.0287      0.00000
      6      -0.0412      0.00000
      7      -0.6254      0.00000
      8      -1.1501      0.00000
      9       0.8510      0.00000
     10       0.9327      0.00000
     11       1.7154      0.00000
     12      -1.3377      0.00000
     13      -0.4142      0.00000

 k-point  31 :       0.0000   -0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.2104      0.00000
      2      -0.3208      0.00000
      3      -0.5862      0.00000
      4       0.0661      0.00000
      5      -0.0256      0.00000
      6       0.2770      0.00000
      7       1.3767      0.00000
      8       1.2269      0.00000
      9      -0.9995      0.00000
     10      -0.8342      0.00000
     11      -2.2966      0.00000
     12       1.6855      0.00000
     13      -0.6939      0.00000

 k-point  32 :       0.1429    0.0000   -0.4286
  band No.  band energies     occupation 
      1      -0.1726      0.00000
      2      -0.3922      0.00000
      3      -0.2679      0.00000
      4      -0.0934      0.00000
      5       0.0605      0.00000
      6       0.2292      0.00000
      7       1.2661      0.00000
      8      -0.6280      0.00000
      9       0.6738      0.00000
     10      -0.6727      0.00000
     11       0.4129      0.00000
     12      -1.6567      0.00000
     13      -0.6636      0.00000

 k-point  33 :      -0.5714   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.2102      0.00000
      2       0.3209      0.00000
      3       0.5863      0.00000
      4      -0.0660      0.00000
      5       0.0257      0.00000
      6      -0.2769      0.00000
      7      -1.3768      0.00000
      8      -1.2270      0.00000
      9       0.9994      0.00000
     10       0.8342      0.00000
     11       2.2966      0.00000
     12      -1.6856      0.00000
     13       0.6938      0.00000

 k-point  34 :       0.0000   -0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.1891      0.00000
      2      -0.3180      0.00000
      3      -0.6232      0.00000
      4       0.4171      0.00000
      5       0.0155      0.00000
      6       0.2224      0.00000
      7       1.3640      0.00000
      8       0.9209      0.00000
      9      -1.0981      0.00000
     10      -0.6126      0.00000
     11      -2.2048      0.00000
     12       1.7963      0.00000
     13      -1.2248      0.00000

 k-point  35 :       0.1429    0.0000   -0.2857
  band No.  band energies     occupation 
      1      -0.0866      0.00000
      2      -0.4048      0.00000
      3      -0.1539      0.00000
      4       0.4341      0.00000
      5       0.0460      0.00000
      6       0.0010      0.00000
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      8      -0.4322      0.00000
      9       0.4065      0.00000
     10      -0.5305      0.00000
     11       0.3098      0.00000
     12      -1.2312      0.00000
     13      -0.0760      0.00000

 k-point  36 :      -0.4286   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1889      0.00000
      2       0.3181      0.00000
      3       0.6233      0.00000
      4      -0.4170      0.00000
      5      -0.0153      0.00000
      6      -0.2223      0.00000
      7      -1.3641      0.00000
      8      -0.9210      0.00000
      9       1.0980      0.00000
     10       0.6125      0.00000
     11       2.2048      0.00000
     12      -1.7963      0.00000
     13       1.2248      0.00000

 k-point  37 :       0.0000   -0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.1049      0.00000
      2       0.5275      0.00000
      3      -0.6574      0.00000
      4      -0.1065      0.00000
      5       0.0240      0.00000
      6       0.0887      0.00000
      7       1.3655      0.00000
      8       0.4429      0.00000
      9      -1.0793      0.00000
     10      -0.2411      0.00000
     11      -1.1665      0.00000
     12       1.2427      0.00000
     13      -1.8822      0.00000

 k-point  38 :      -0.2857   -0.1429   -0.1429
  band No.  band energies     occupation 
      1       0.1047      0.00000
      2      -0.5275      0.00000
      3       0.6575      0.00000
      4       0.1066      0.00000
      5      -0.0238      0.00000
      6      -0.0886      0.00000
      7      -1.3656      0.00000
      8      -0.4430      0.00000
      9       1.0791      0.00000
     10       0.2410      0.00000
     11       1.1665      0.00000
     12      -1.2427      0.00000
     13       1.8821      0.00000

 k-point  39 :       0.0000    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2       0.0001      0.00000
      3      -0.7156      0.00000
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      5       0.0001      0.00000
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      7      -0.0000      0.00000
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     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13       0.4547      0.00000

 k-point  40 :       0.0000    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0404      0.00000
      2      -0.1336      0.00000
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      4       0.7598      0.00000
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      8       0.8112      0.00000
      9      -0.5772      0.00000
     10      -1.8190      0.00000
     11       1.3642      0.00000
     12      -0.3141      0.00000
     13       1.0688      0.00000

 k-point  41 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.0748      0.00000
      2      -0.1016      0.00000
      3      -0.1290      0.00000
      4      -0.1618      0.00000
      5       0.0254      0.00000
      6       0.2066      0.00000
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      8      -0.8453      0.00000
      9       0.2634      0.00000
     10      -0.1084      0.00000
     11       0.1971      0.00000
     12      -0.8065      0.00000
     13      -1.1070      0.00000

 k-point  42 :       0.1429   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.0402      0.00000
      2       0.1338      0.00000
      3       0.7008      0.00000
      4      -0.7597      0.00000
      5       0.0076      0.00000
      6      -0.0377      0.00000
      7      -0.1346      0.00000
      8      -0.8113      0.00000
      9       0.5771      0.00000
     10       1.8190      0.00000
     11      -1.3642      0.00000
     12       0.3141      0.00000
     13      -1.0688      0.00000

 k-point  43 :       0.0000   -0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.1376      0.00000
      2      -0.3602      0.00000
      3      -0.6645      0.00000
      4       0.4682      0.00000
      5       0.0044      0.00000
      6       0.1128      0.00000
      7       0.9381      0.00000
      8       0.9703      0.00000
      9      -0.7314      0.00000
     10      -1.9113      0.00000
     11       0.2562      0.00000
     12      -0.1691      0.00000
     13       1.7074      0.00000

 k-point  44 :       0.2857    0.0000   -0.4286
  band No.  band energies     occupation 
      1      -0.0809      0.00000
      2      -0.1392      0.00000
      3      -0.1344      0.00000
      4      -0.2013      0.00000
      5       0.0326      0.00000
      6       0.0938      0.00000
      7       1.1609      0.00000
      8      -0.7921      0.00000
      9       0.2699      0.00000
     10      -0.1439      0.00000
     11       0.2848      0.00000
     12      -1.0172      0.00000
     13      -1.0271      0.00000

 k-point  45 :      -0.7143   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.1374      0.00000
      2       0.3604      0.00000
      3       0.6646      0.00000
      4      -0.4681      0.00000
      5      -0.0042      0.00000
      6      -0.1126      0.00000
      7      -0.9382      0.00000
      8      -0.9704      0.00000
      9       0.7313      0.00000
     10       1.9113      0.00000
     11      -0.2563      0.00000
     12       0.1691      0.00000
     13      -1.7075      0.00000

 k-point  46 :       0.0000   -0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.2065      0.00000
      2      -0.4128      0.00000
      3      -0.6431      0.00000
      4      -0.1037      0.00000
      5       0.0275      0.00000
      6       0.5906      0.00000
      7       1.6732      0.00000
      8       0.7161      0.00000
      9      -0.9476      0.00000
     10      -1.5336      0.00000
     11      -0.6880      0.00000
     12      -1.5654      0.00000
     13       2.1805      0.00000

 k-point  47 :      -0.5714   -0.2857   -0.2857
  band No.  band energies     occupation 
      1       0.2063      0.00000
      2       0.4129      0.00000
      3       0.6432      0.00000
      4       0.1038      0.00000
      5      -0.0273      0.00000
      6      -0.5905      0.00000
      7      -1.6733      0.00000
      8      -0.7162      0.00000
      9       0.9475      0.00000
     10       1.5336      0.00000
     11       0.6880      0.00000
     12       1.5653      0.00000
     13      -2.1805      0.00000

 k-point  48 :       0.0000    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2       0.0000      0.00000
      3      -0.7505      0.00000
      4       0.7506      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7      -0.0000      0.00000
      8       0.4460      0.00000
      9      -0.4461      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0001      0.00000
     13       0.9588      0.00000

 k-point  49 :       0.0000   -0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0424      0.00000
      2      -0.1619      0.00000
      3      -0.7387      0.00000
      4       0.7311      0.00000
      5       0.0125      0.00000
      6       0.0290      0.00000
      7       0.2082      0.00000
      8       0.7580      0.00000
      9      -0.5098      0.00000
     10      -1.7549      0.00000
     11       1.3055      0.00000
     12       0.3850      0.00000
     13       1.7070      0.00000

 k-point  50 :      -0.8571   -0.4286   -0.4286
  band No.  band energies     occupation 
      1       0.0422      0.00000
      2       0.1619      0.00000
      3       0.7388      0.00000
      4      -0.7310      0.00000
      5      -0.0123      0.00000
      6      -0.0288      0.00000
      7      -0.2082      0.00000
      8      -0.7581      0.00000
      9       0.5097      0.00000
     10       1.7549      0.00000
     11      -1.3056      0.00000
     12      -0.3851      0.00000
     13      -1.7071      0.00000

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

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

 k-point  53 :       0.1429    0.2857   -0.1429
  band No.  band energies     occupation 
      1      -0.1538      0.00000
      2      -0.2362      0.00000
      3      -0.3647      0.00000
      4       0.0519      0.00000
      5       0.1072      0.00000
      6       0.1775      0.00000
      7       1.5809      0.00000
      8       0.4946      0.00000
      9      -1.2386      0.00000
     10      -0.0044      0.00000
     11      -0.0132      0.00000
     12      -2.2557      0.00000
     13       0.5773      0.00000

 k-point  54 :       0.1429   -0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0954      0.00000
      2      -0.1819      0.00000
      3      -0.4164      0.00000
      4       0.2900      0.00000
      5      -0.0250      0.00000
      6       0.1392      0.00000
      7       0.6598      0.00000
      8       0.2859      0.00000
      9      -0.2994      0.00000
     10      -0.6628      0.00000
     11      -0.9002      0.00000
     12       0.6398      0.00000
     13       0.5317      0.00000

 k-point  55 :       0.2857    0.1429   -0.4286
  band No.  band energies     occupation 
      1      -0.0800      0.00000
      2      -0.2789      0.00000
      3       0.0513      0.00000
      4      -0.2095      0.00000
      5       0.0232      0.00000
      6       0.1950      0.00000
      7       1.0441      0.00000
      8      -1.3524      0.00000
      9       0.8697      0.00000
     10      -0.8165      0.00000
     11       1.3196      0.00000
     12      -0.7481      0.00000
     13      -1.6892      0.00000

 k-point  56 :       0.1429   -0.5714   -0.1429
  band No.  band energies     occupation 
      1      -0.1705      0.00000
      2      -0.2465      0.00000
      3      -0.5697      0.00000
      4      -0.1386      0.00000
      5       0.1013      0.00000
      6       0.3517      0.00000
      7       1.4910      0.00000
      8       0.6335      0.00000
      9      -0.9838      0.00000
     10      -0.3139      0.00000
     11      -0.7311      0.00000
     12      -0.9830      0.00000
     13       0.0835      0.00000

 k-point  57 :      -0.7143   -0.1429   -0.2857
  band No.  band energies     occupation 
      1       0.0952      0.00000
      2       0.1820      0.00000
      3       0.4165      0.00000
      4      -0.2899      0.00000
      5       0.0252      0.00000
      6      -0.1391      0.00000
      7      -0.6598      0.00000
      8      -0.2860      0.00000
      9       0.2993      0.00000
     10       0.6627      0.00000
     11       0.9002      0.00000
     12      -0.6399      0.00000
     13      -0.5318      0.00000

 k-point  58 :       0.5714    0.7143    0.4286
  band No.  band energies     occupation 
      1       0.0798      0.00000
      2       0.2790      0.00000
      3      -0.0512      0.00000
      4       0.2097      0.00000
      5      -0.0230      0.00000
      6      -0.1948      0.00000
      7      -1.0442      0.00000
      8       1.3523      0.00000
      9      -0.8698      0.00000
     10       0.8164      0.00000
     11      -1.3196      0.00000
     12       0.7480      0.00000
     13       1.6891      0.00000

 k-point  59 :       0.1429   -0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7      -0.0000      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000

 k-point  60 :       0.4286    0.1429   -0.4286
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7      -0.0000      0.00000
      8      -0.0001      0.00000
      9      -0.0000      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000

 k-point  61 :       0.2857   -0.5714   -0.1429
  band No.  band energies     occupation 
      1      -0.0792      0.00000
      2      -0.0838      0.00000
      3      -0.3556      0.00000
      4      -0.0837      0.00000
      5       0.0585      0.00000
      6       0.1630      0.00000
      7       1.0274      0.00000
      8       0.5066      0.00000
      9      -1.0234      0.00000
     10       0.1174      0.00000
     11      -0.0093      0.00000
     12      -1.6527      0.00000
     13       0.5651      0.00000

 k-point  62 :       0.1429   -0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.0969      0.00000
      2      -0.1860      0.00000
      3      -0.5682      0.00000
      4       0.3010      0.00000
      5       0.0036      0.00000
      6       0.0246      0.00000
      7       0.9105      0.00000
      8       0.9198      0.00000
      9      -0.9897      0.00000
     10      -1.4150      0.00000
     11       0.3866      0.00000
     12      -0.5201      0.00000
     13       1.3658      0.00000

 k-point  63 :       0.4286    0.1429   -0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7      -0.0000      0.00000
      8      -0.0000      0.00000
      9      -0.0000      0.00000
     10      -0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000

 k-point  64 :      -0.7143   -0.2857   -0.4286
  band No.  band energies     occupation 
      1       0.0967      0.00000
      2       0.1861      0.00000
      3       0.5683      0.00000
      4      -0.3009      0.00000
      5      -0.0034      0.00000
      6      -0.0244      0.00000
      7      -0.9106      0.00000
      8      -0.9199      0.00000
      9       0.9895      0.00000
     10       1.4150      0.00000
     11      -0.3867      0.00000
     12       0.5201      0.00000
     13      -1.3658      0.00000


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


    FORLOC:  cpu time      0.0055: real time      0.0055
    FORNL :  cpu time      0.0593: real time      0.0593
    STRESS:  cpu time      0.3953: real time      0.3954
    FORCOR:  cpu time      0.0659: real time      0.0659
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0058: real time      0.0058
    FORNL :  cpu time      0.0595: real time      0.0595
    STRESS:  cpu time      0.3950: real time      0.3952
    FORCOR:  cpu time      0.0659: real time      0.0659
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0055: real time      0.0056
    FORNL :  cpu time      0.0592: real time      0.0592
    STRESS:  cpu time      0.3948: real time      0.3948
    FORCOR:  cpu time      0.0658: real time      0.0658
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0055: real time      0.0055
    FORNL :  cpu time      0.0594: real time      0.0594
    STRESS:  cpu time      0.3945: real time      0.3945
    FORCOR:  cpu time      0.0658: real time      0.0658
    OFIELD:  cpu time      0.0002: real time      0.0002

 INTERNAL STRAIN TENSOR  FOR ION    2  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
    -0.00224  0.00000  0.00000
     0.00000 -0.00715  4.69138
     0.00000  4.69138 -0.00715


 POSITION                   FORCE-CONSTANT FOR ION    2 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      1.36250      1.36250      1.36250         5.360938     -0.000000     -0.000000
      0.00000      0.00000      0.00000        -5.360938      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


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


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


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

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


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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

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


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .


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



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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
           6.132217     0.000000     0.000000
           0.000000     6.132217    -0.000000
           0.000000    -0.000000     6.132217
 ------------------------------------------------------


 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    -1.75577    -0.00000
  y     0.00000     0.00000    -0.00000     0.00000    -0.00000    -1.75577
  z    -0.00000    -0.00000    -0.00000    -1.75577    -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    -0.69510    -0.00000
  y     0.00000     0.00000    -0.00000     0.00000    -0.00000    -0.69510
  z    -0.00000    -0.00000    -0.00000    -0.69510    -0.00000     0.00000
 
 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
 ---------------------------------------------------------------------------------
 ion    1
    1    -2.06282    -0.00000     0.00000
    2    -0.00000    -2.06282     0.00000
    3     0.00000     0.00000    -2.06282
 ion    2
    1     2.06282     0.00000    -0.00000
    2     0.00000     2.06282    -0.00000
    3     0.00000    -0.00000     2.06282

 INTERNAL STRAIN TENSOR FOR ION    1 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000     0.00000     0.00000     0.00000    -4.70532    -0.00000
  y     0.00000     0.00000    -0.00000     0.00000    -0.00000    -4.70532
  z    -0.00000    -0.00000     0.00000    -4.70532    -0.00000     0.00000

 INTERNAL STRAIN TENSOR FOR ION    2 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000    -0.00000    -0.00000    -0.00000     4.69138     0.00000
  y    -0.00000     0.00000     0.00000    -0.00000     0.00000     4.69138
  z     0.00000     0.00000     0.00000     4.69138     0.00000    -0.00000


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


 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z          2X          2Y          2Z 
  1X    -5.317376   -0.000000   -0.000000    5.317376    0.000000    0.000000
  1Y    -0.000000   -5.317376    0.000000    0.000000    5.317376   -0.000000
  1Z     0.000000    0.000000   -5.317376   -0.000000   -0.000000    5.317376
  2X     5.360938    0.000000   -0.000000   -5.360938   -0.000000    0.000000
  2Y     0.000000    5.360938   -0.000000   -0.000000   -5.360938    0.000000
  2Z    -0.000000   -0.000000    5.360938    0.000000    0.000000   -5.360938
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =    7.782354 THz    48.897973 2PiTHz  259.591389 cm-1    32.185216 meV
             X         Y         Z           dx          dy          dz
      1.362500  1.362500  1.362500    -0.818025    0.000000    0.000000  
      0.000000  0.000000  0.000000     0.575183   -0.000000    0.000000  
 
   2 f  =    7.782354 THz    48.897973 2PiTHz  259.591389 cm-1    32.185216 meV
             X         Y         Z           dx          dy          dz
      1.362500  1.362500  1.362500    -0.000000   -0.776246    0.258081  
      0.000000  0.000000  0.000000     0.000000    0.545807   -0.181466  
 
   3 f  =    7.782354 THz    48.897973 2PiTHz  259.591389 cm-1    32.185216 meV
             X         Y         Z           dx          dy          dz
      1.362500  1.362500  1.362500    -0.000000   -0.258081   -0.776246  
      0.000000  0.000000  0.000000     0.000000    0.181466    0.545807  
 
   4 f/i=    0.014938 THz     0.093859 2PiTHz    0.498281 cm-1     0.061779 meV
             X         Y         Z           dx          dy          dz
      1.362500  1.362500  1.362500     0.081918   -0.500784    0.270814  
      0.000000  0.000000  0.000000     0.116504   -0.712215    0.385151  
 
   5 f/i=    0.014938 THz     0.093859 2PiTHz    0.498281 cm-1     0.061779 meV
             X         Y         Z           dx          dy          dz
      1.362500  1.362500  1.362500    -0.340966    0.175953    0.428507  
      0.000000  0.000000  0.000000    -0.484921    0.250240    0.609422  
 
   6 f/i=    0.014938 THz     0.093859 2PiTHz    0.498281 cm-1     0.061779 meV
             X         Y         Z           dx          dy          dz
      1.362500  1.362500  1.362500     0.455925    0.221566    0.271803  
      0.000000  0.000000  0.000000     0.648415    0.315111    0.386558  
 


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




 MACROSCOPIC STATIC DIELECTRIC TENSOR IONIC CONTRIBUTION
 ------------------------------------------------------
           3.563547     0.000000    -0.000000
           0.000000     3.563547    -0.000000
          -0.000000    -0.000000     3.563547
 ------------------------------------------------------


 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   -163.6788      0.0000      0.0000
 YZ           0.0000      0.0000      0.0000      0.0000   -163.6788     -0.0000
 ZX           0.0000      0.0000     -0.0000      0.0000     -0.0000   -163.6788
 --------------------------------------------------------------------------------


 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     0.71864     0.00000
  y    -0.00000    -0.00000     0.00000    -0.00000     0.00000     0.71864
  z     0.00000     0.00000    -0.00000     0.71864     0.00000    -0.00000


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


     LOOP+:  cpu time    155.3957: real time    158.1924
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:    1.880476;   18.000000 electrons
         Band energy:-0.638653E+02;  BLOECHL correction:    0.000000

 total amount of memory used by VASP MPI-rank0    63583. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       7199. kBytes
   fftplans                                :       7596. kBytes
   grid                                    :      13478. kBytes
   one-center                              :         31. kBytes
   wavefun                                 :       5279. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      155.736
                            User time (sec):      153.819
                          System time (sec):        1.917
                         Elapsed time (sec):      159.411
  
                   Maximum memory used (kb):      305972.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       558198
                          Major page faults:           43
                 Voluntary context switches:         1554
