 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.16  01:42:23
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


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


 INCAR:
   ISTART = 1
   ICHARG = 0
   SYSTEM = template_dft_relaxation
   PREC = Normal
   ALGO = All
   METAGGA = R2SCAN
   LUSE_VDW = .TRUE.
   BPARAM = 11.95
   CPARAM = 0.0093
   LASPH = .TRUE.
   SYMPREC = 1e-7
   ENCUT = 600
   NELM = 200
   NELMDL = 5
   EDIFF = 1e-7
   TIME = 0.01
   EDIFFG = -0.03
   NSW = 15
   IBRION = 2
   ISIF = 3
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 2
   NCORE = 40
   LREAL = AUTO
   LWAVE = .TRUE.

 POTCAR:    PAW_PBE Cu_sv_GW 05Dec2013            
 POTCAR:    PAW_PBE Si_sv_GW 29Sep2009            
 POTCAR:    PAW_PBE Al_sv_GW 2Feb2008             
 POTCAR:    PAW_PBE P_GW 19Mar2012                
 POTCAR:    PAW_PBE O_GW 19Mar2012                
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 1 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have switched on vdW-DFT.                                           |
|     This routine was written and supplied by Jiri Klimes. We recommend      |
|     that you carefully read and cite the following publications:            |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          J. Phys.: Cond Matt. 22 022201 (2010)                              |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          Phys. Rev. B. 83, 195131 (2011)                                    |
|     and references therein.                                                 |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Cu_sv_GW 05Dec2013            
   VRHFIN =Cu: d10 p1                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =  5382.7943 eV,  395.6242 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Cu_sv_GW 05Dec2013                                                              
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.400    partial core radius                                                         
   POMASS =   63.546; ZVAL   =   19.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)                               
   ENMAX  =  391.688; ENMIN  =  293.766 eV                                                          
   RCLOC  =    1.304    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  982.892                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.025    radius for radial grids                                                     
   RDEPT  =    1.600    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -8850.2467   2.0000                                                             
     2  0  0.50     -1062.3498   2.0000                                                             
     2  1  1.50      -916.8226   6.0000                                                             
     3  0  0.50      -114.6929   2.0000                                                             
     4  0  0.50        -4.6097   1.0000                                                             
     3  1  1.50       -72.1325   6.0000                                                             
     3  1  1.50       -76.2144   0.0000                                                             
     3  2  2.50        -5.0394  10.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0   -114.6929173     23  1.330                                                                 
     0     -4.6097111     23  1.700                                                                 
     0    204.0873900     23  1.330                                                                 
     1    -72.1324964     23  1.650                                                                 
     1    -76.2143949     23  1.650                                                                 
     1    136.0582600     23  1.650                                                                 
     2     -5.0393943     23  1.900                                                                 
     2     27.2116520     23  1.900                                                                 
     2    136.0582600     23  1.900                                                                 
     3     27.2116520     23  1.900                                                                 
     3    136.0582600     23  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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=           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
  non local Contribution for L=           1  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=           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=           3  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =          11
   number of lm-projection operators is LMMAX =          41
 
 POTCAR:    PAW_PBE Si_sv_GW 29Sep2009            
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =  2779.1055 eV,  204.2585 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si_sv_GW 29Sep2009                                                              
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =   28.085; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    1.600    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  547.578; ENMIN  =  410.683 eV                                                          
   RCLOC  =    1.712    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   = 1153.827                                                                                
   RMAX   =    1.635    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.645    radius for radial grids                                                     
   RDEPT  =    1.500    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     2  1  1.50       -97.9619   0.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  0  0.50      -141.5006   0.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
     4  3  2.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     1    -95.5545942     23  1.400                                                                 
     1    -97.9619472     23  1.400                                                                 
     1     -4.0811372     23  1.400                                                                 
     0   -139.4969013     23  1.100                                                                 
     0   -141.5005904     23  1.100                                                                 
     0    -10.8127223     23  1.400                                                                 
     2     -1.3605826     23  1.600                                                                 
     2     81.6349560     23  1.600                                                                 
     3     -1.3605826     23  1.600                                                                 
  local pseudopotential read in
  kinetic energy density of atom read in
  atomic valenz-charges 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
  non local Contribution for L=           1  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=           0  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=           2  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           9
   number of lm-projection operators is LMMAX =          29
 
 POTCAR:    PAW_PBE Al_sv_GW 2Feb2008             
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =  2216.7599 eV,  162.9273 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Al_sv_GW 2Feb2008                                                               
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =   26.982; ZVAL   =   11.000    mass and valenz                                          
   RCORE  =    1.700    outmost cutoff radius                                                       
   RWIGS  =    2.000; RWIGS  =    1.058    wigner-seitz radius (au A)                               
   ENMAX  =  411.109; ENMIN  =  308.331 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  707.732                                                                                
   RMAX   =    1.734    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.730    radius for radial grids                                                     
   RDEPT  =    1.600    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1511.1048   2.0000                                                             
     2  0  0.50      -108.1629   2.0000                                                             
     2  0  0.50      -106.1254   0.0000                                                             
     3  0  0.50        -7.7528   2.0000                                                             
     2  1  1.50       -69.6402   6.0000                                                             
     2  1  1.50       -68.0291   0.0000                                                             
     3  1  1.50        -2.7121   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
     4  3  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0   -108.1629450     23  1.300                                                                 
     0   -106.1254428     23  1.300                                                                 
     0     -7.7528455     23  1.700                                                                 
     1    -69.6401625     23  1.600                                                                 
     1    -68.0291300     23  1.600                                                                 
     1     -2.7120682     23  1.700                                                                 
     2     -5.4423304     23  1.700                                                                 
     2     81.6349560     23  1.700                                                                 
     3     13.6058260     23  1.700                                                                 
  local pseudopotential read in
  kinetic energy density of atom 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=           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
  non local Contribution for L=           1  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=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 POTCAR:    PAW_PBE P_GW 19Mar2012                
   VRHFIN =P : s2p3                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   176.0430 eV,   12.9388 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE P_GW 19Mar2012                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.400    partial core radius                                                         
   POMASS =   30.974; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    2.000    outmost cutoff radius                                                       
   RWIGS  =    1.900; RWIGS  =    1.005    wigner-seitz radius (au A)                               
   ENMAX  =  255.040; ENMIN  =  191.280 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  499.732                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.047    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.059    radius for radial grids                                                     
   RDEPT  =    1.900    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    7 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2084.0982   2.0000                                                             
     2  0  0.50      -173.9859   2.0000                                                             
     2  1  1.50      -124.4865   6.0000                                                             
     3  0  0.50       -13.9692   2.0000                                                             
     3  1  0.50        -5.5067   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.9691528     23  1.900                                                                 
     0    102.0436950     23  1.900                                                                 
     1     -5.5066939     23  1.900                                                                 
     1    102.0436950     23  1.900                                                                 
     2     -8.1634956     23  2.000                                                                 
     2     81.6349560     23  2.000                                                                 
     3     27.2116520     23  2.000                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE O_GW 19Mar2012                
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O_GW 19Mar2012                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.800    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.600    outmost cutoff radius                                                       
   RWIGS  =    1.600; RWIGS  =    0.847    wigner-seitz radius (au A)                               
   ENMAX  =  434.431; ENMIN  =  325.824 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   = 1139.609                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.629    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.652    radius for radial grids                                                     
   RDEPT  =    1.200    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    5 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
     4  3  2.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615316     23  1.150                                                                 
     0    -25.3221142     23  1.150                                                                 
     0    244.9048680     23  1.300                                                                 
     1     -9.0304908     23  1.500                                                                 
     1     -6.9258396     23  1.500                                                                 
     1    122.4524340     23  1.500                                                                 
     2     13.6058260     23  1.500                                                                 
     2    190.4815640     23  1.600                                                                 
     3     54.4233040     23  1.400                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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=           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
  non local Contribution for L=           1  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=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 12.50, 25.00] = [ 43.76,175.03] Ry 
 Optimized for a Real-space Cutoff    1.31 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    12.501     1.929    0.62E-05    0.29E-05    0.96E-07
   0     10    12.501    14.662    0.26E-04    0.92E-06    0.15E-06
   0     10    12.501     1.372    0.25E-04    0.44E-05    0.48E-06
   1      9    12.501    11.888    0.42E-04    0.13E-03    0.34E-06
   1      9    12.501    14.079    0.31E-04    0.12E-03    0.60E-06
   1      9    12.501     3.753    0.89E-04    0.17E-04    0.70E-06
   2      9    12.501    18.366    0.31E-03    0.36E-03    0.47E-06
   2      9    12.501     8.394    0.16E-03    0.24E-03    0.33E-06
   2      9    12.501     7.524    0.35E-03    0.39E-03    0.51E-06
   3      8    12.501     8.922    0.33E-03    0.18E-03    0.57E-06
   3      8    12.501     2.546    0.27E-03    0.18E-03    0.48E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 23.62
 optimisation between [QCUT,QGAM] = [ 12.52, 25.04] = [ 43.89,175.56] Ry 
 Optimized for a Real-space Cutoff    1.27 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   1      9    12.519    64.264    0.17E-03    0.13E-03    0.94E-06
   1      9    12.519    75.113    0.16E-03    0.13E-03    0.92E-06
   1      9    12.519    30.192    0.12E-03    0.12E-03    0.81E-06
   0     10    12.519    27.387    0.33E-03    0.36E-03    0.19E-05
   0     10    12.519    29.978    0.32E-03    0.35E-03    0.19E-05
   0     10    12.519     9.946    0.13E-03    0.14E-03    0.80E-06
   2      9    12.519     4.598    0.55E-04    0.21E-03    0.36E-06
   2      9    12.519     2.650    0.41E-04    0.17E-03    0.35E-06
   3      8    12.519     3.542    0.74E-04    0.11E-04    0.20E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 22.11
 optimisation between [QCUT,QGAM] = [ 12.38, 24.98] = [ 42.93,174.79] Ry 
 Optimized for a Real-space Cutoff    1.16 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    12.381   251.275    0.65E-04    0.33E-03    0.51E-06
   0      9    12.381   237.878    0.65E-04    0.33E-03    0.51E-06
   0      9    12.381    52.300    0.66E-04    0.34E-03    0.52E-06
   1      8    12.381    94.890    0.27E-03    0.74E-04    0.53E-06
   1      8    12.381    80.208    0.26E-03    0.68E-04    0.52E-06
   1      8    12.381    35.961    0.27E-03    0.12E-03    0.56E-06
   2      8    12.381     3.190    0.31E-03    0.83E-04    0.30E-06
   2      8    12.381     1.966    0.26E-03    0.12E-03    0.23E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 18.90
 optimisation between [QCUT,QGAM] = [ 12.47, 24.94] = [ 43.56,174.24] Ry 
 Optimized for a Real-space Cutoff    1.20 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    12.472     8.355    0.38E-04    0.60E-04    0.46E-07
   0      9    12.472     1.401    0.68E-04    0.14E-03    0.11E-06
   1      8    12.472     4.747    0.19E-03    0.15E-03    0.72E-07
   1      8    12.472     2.025    0.21E-03    0.18E-03    0.84E-07
   2      8    12.472     3.169    0.26E-03    0.41E-04    0.58E-07
   2      8    12.472     3.441    0.12E-03    0.48E-04    0.10E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 23.62
 optimisation between [QCUT,QGAM] = [ 12.52, 25.04] = [ 43.89,175.56] Ry 
 Optimized for a Real-space Cutoff    1.35 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    12.519   116.464    0.13E-03    0.15E-03    0.46E-05
   0     10    12.519   116.329    0.13E-03    0.15E-03    0.44E-05
   0     10    12.519     0.942    0.35E-04    0.90E-04    0.23E-05
   1     10    12.519   133.003    0.28E-03    0.77E-04    0.26E-05
   1     10    12.519   116.443    0.28E-03    0.76E-04    0.26E-05
   1     10    12.519     2.481    0.45E-03    0.95E-04    0.45E-05
   2      9    12.519     2.237    0.21E-04    0.33E-04    0.21E-06
   2      9    12.519     2.497    0.16E-03    0.12E-03    0.32E-06
  PAW_PBE Cu_sv_GW 05Dec2013            :
 energy of atom  1       EATOM=-5382.7943
 kinetic energy error for atom=    0.0624 (will be added to EATOM!!)
  PAW_PBE Si_sv_GW 29Sep2009            :
 energy of atom  2       EATOM=-2779.1055
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE Al_sv_GW 2Feb2008             :
 energy of atom  3       EATOM=-2216.7599
 kinetic energy error for atom=    0.0374 (will be added to EATOM!!)
  PAW_PBE P_GW 19Mar2012                :
 energy of atom  4       EATOM= -176.0430
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
  PAW_PBE O_GW 19Mar2012                :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0188 (will be added to EATOM!!)
 
 
 POSCAR: output of label_atoms.sh on [CONTCAR_SAP
  positions in direct lattice
  velocities in cartesian coordinates

 METAGGA = R2SCAN                                      LMAXTAU =  6    LMIXTAU =  F

 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 4.1, (05/19/21)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR: output of label_atoms.sh on [CONTCAR_SAP
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.472  0.334  0.381- 103 1.80  48 1.97  96 2.10   5 2.85
   2  0.122  0.441  0.545-  94 1.60  59 1.61  41 1.62  77 1.67
   3  0.994  0.234  0.094-  56 1.56  74 1.57  92 1.60  38 1.76
   4  0.547  0.655  0.565-  95 1.60  60 1.61  78 1.61  42 1.65
   5  0.488  0.333  0.584-  79 1.70  48 1.90  71 1.93   1 2.85
   6  0.332  0.885  0.767-  57 1.58  75 1.61  93 1.64  39 1.64
   7  0.886  0.559  0.222-  83 1.60  69 1.61  55 1.63 109 1.63
   8  0.668  0.122  0.227-  47 1.59  85 1.59 106 1.61  73 1.72
   9  0.993  0.763  0.908-  72 1.59  80 1.61 105 1.62  46 1.63
  10  0.200  0.981  0.905-  57 1.68  46 1.74  82 1.77  98 1.77
  11  0.758  0.746  0.902-  80 1.66  44 1.77  62 1.77  97 1.78
  12  0.002  0.784  0.126-  69 1.70 105 1.72  90 1.75  45 1.84
  13  0.231  0.244  0.092-  74 1.68 108 1.73  54 1.73  67 1.75
  14  0.998  0.224  0.879-  92 1.70  53 1.73  89 1.74  58 1.76
  15  0.886  0.346  0.233-  56 1.70  83 1.71  47 1.74  99 1.81
  16  0.449  0.136  0.222-  85 1.70  64 1.73  49 1.76  96 1.88
  17  0.321  0.437  0.785-  66 1.71  87 1.72  40 1.73 102 1.75
  18  0.682  0.102  0.436- 106 1.70  70 1.75  91 1.76  43 1.78
  19  0.343  0.895  0.549-  93 1.69  86 1.75  51 1.79  61 1.79
  20  0.673  0.570  0.230-  55 1.68  88 1.73  63 1.77 100 1.82
  21  0.556  0.893  0.783-  75 1.66  68 1.75 107 1.75  50 1.76
  22  0.122  0.673  0.760-  72 1.68  39 1.72  76 1.78 101 1.80
  23  0.891  0.545  0.447- 109 1.67  65 1.75  52 1.78  84 1.78
  24  0.099  0.436  0.771-  76 1.49  58 1.51  40 1.53  94 1.58
  25  0.464  0.127  0.453-  61 1.51  43 1.52  96 1.56  79 1.57
  26  0.671  0.540  0.462-  84 1.50 100 1.50  60 1.56  48 1.59
  27  0.118  0.665  0.535- 101 1.50  86 1.51  65 1.52  41 1.61
  28  0.437  0.362  0.197-  67 1.51  88 1.52  49 1.55 103 1.55
  29  0.543  0.656  0.793-  50 1.51  62 1.51  87 1.51  95 1.59
  30  0.905  0.333  0.454-  99 1.50  91 1.52  52 1.53  59 1.59
  31  0.225  0.018  0.128-  90 1.51  98 1.53  54 1.53  64 1.54
  32  0.339  0.445  0.555- 102 1.49  71 1.53  77 1.55  42 1.57
  33  0.568  0.884  0.555- 107 1.50  70 1.51  51 1.51  78 1.59
  34  0.226  0.210  0.870-  82 1.50 108 1.51  53 1.53  66 1.54
  35  0.769  0.788  0.120-  45 1.50  63 1.51  97 1.52  81 1.64
  36  0.778  0.988  0.879-  89 1.49  44 1.50  68 1.50 104 1.61
  37  0.786  0.015  0.094-  73 1.50  38 1.51  81 1.56 104 1.56
  38  0.912  0.085  0.092-  37 1.51   3 1.76
  39  0.265  0.747  0.751-   6 1.64  22 1.72
  40  0.204  0.452  0.818-  24 1.53  17 1.73
  41  0.146  0.564  0.506-  27 1.61   2 1.62
  42  0.423  0.569  0.522-  32 1.57   4 1.65
  43  0.580  0.144  0.470-  25 1.52  18 1.78
  44  0.787  0.881  0.860-  36 1.50  11 1.77
  45  0.891  0.824  0.122-  35 1.50  12 1.84
  46  0.056  0.902  0.912-   9 1.63  10 1.74
  47  0.744  0.256  0.242-   8 1.59  15 1.74
  48  0.585  0.410  0.480-  26 1.59   5 1.90   1 1.97
  49  0.471  0.268  0.178-  28 1.55  16 1.76
  50  0.534  0.760  0.824-  29 1.51  21 1.76
  51  0.453  0.860  0.527-  33 1.51  19 1.79
  52  0.881  0.422  0.503-  30 1.53  23 1.78
  53  0.111  0.202  0.858-  34 1.53  14 1.73
  54  0.210  0.123  0.152-  31 1.53  13 1.73
  55  0.771  0.544  0.177-   7 1.63  20 1.68
  56  0.941  0.267  0.180-   3 1.56  15 1.70
  57  0.266  0.920  0.843-   6 1.58  10 1.68
  58  0.003  0.319  0.791-  24 1.51  14 1.76
  59  0.009  0.337  0.507-  30 1.59   2 1.61
  60  0.631  0.609  0.528-  26 1.56   4 1.61
  61  0.374  0.006  0.466-  25 1.51  19 1.79
  62  0.647  0.656  0.828-  29 1.51  11 1.77
  63  0.699  0.710  0.200-  35 1.51  20 1.77
  64  0.320  0.027  0.190-  31 1.54  16 1.73
  65  0.025  0.654  0.471-  27 1.52  23 1.75
  66  0.310  0.307  0.806-  34 1.54  17 1.71
  67  0.356  0.361  0.125-  28 1.51  13 1.75
  68  0.684  0.993  0.829-  36 1.50  21 1.75
  69  0.977  0.691  0.216-   7 1.61  12 1.70
  70  0.661  0.987  0.508-  33 1.51  18 1.75
  71  0.381  0.362  0.520-  32 1.53   5 1.93
  72  0.043  0.717  0.825-   9 1.59  22 1.68
  73  0.722  0.069  0.140-  37 1.50   8 1.72
  74  0.117  0.260  0.111-   3 1.57  13 1.68
  75  0.455  0.926  0.807-   6 1.61  21 1.66
  76  0.073  0.530  0.798-  24 1.49  22 1.78
  77  0.227  0.418  0.508-  32 1.55   2 1.67
  78  0.583  0.777  0.518-  33 1.59   4 1.61
  79  0.442  0.206  0.525-  25 1.57   5 1.70
  80  0.862  0.714  0.889-   9 1.61  11 1.66
  81  0.754  0.901  0.145-  37 1.56  35 1.64
  82  0.227  0.102  0.838-  34 1.50  10 1.77
  83  0.925  0.472  0.176-   7 1.60  15 1.71
  84  0.783  0.568  0.501-  26 1.50  23 1.78
  85  0.547  0.094  0.195-   8 1.59  16 1.70
  86  0.223  0.774  0.513-  27 1.51  19 1.75
  87  0.442  0.550  0.826-  29 1.51  17 1.72
  88  0.539  0.478  0.195-  28 1.52  20 1.73
  89  0.885  0.091  0.858-  36 1.49  14 1.74
  90  0.119  0.911  0.156-  31 1.51  12 1.75
  91  0.811  0.214  0.470-  30 1.52  18 1.76
  92  0.977  0.269  0.989-   3 1.60  14 1.70
  93  0.343  0.942  0.662-   6 1.64  19 1.69
  94  0.123  0.441  0.660-  24 1.58   2 1.60
  95  0.546  0.653  0.679-  29 1.59   4 1.60
  96  0.457  0.172  0.353-  25 1.56  16 1.88   1 2.10
  97  0.716  0.748  0.023-  35 1.52  11 1.78
  98  0.254  0.017  0.022-  31 1.53  10 1.77
  99  0.941  0.362  0.351-  30 1.50  15 1.81
 100  0.662  0.565  0.360-  26 1.50  20 1.82
 101  0.079  0.648  0.638-  27 1.50  22 1.80
 102  0.329  0.448  0.661-  32 1.49  17 1.75
 103  0.378  0.340  0.297-  28 1.55   1 1.80
 104  0.742  0.985  0.990-  37 1.56  36 1.61
 105  0.012  0.730  0.015-   9 1.62  12 1.72
 106  0.668  0.055  0.321-   8 1.61  18 1.70
 107  0.585  0.888  0.661-  33 1.50  21 1.75
 108  0.263  0.239  0.972-  34 1.51  13 1.73
 109  0.854  0.521  0.333-   7 1.63  23 1.67
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.3429034280
 B/A-ratio  =     1.7641286782
 C/A-ratio  =     1.0488458434
 COS(alpha) =     0.0065089621
 COS(beta)  =     0.0196856706
 COS(gamma) =     0.8596341293
  
  Lattice vectors:
  
 A1 = (  -6.5630599136,  11.6165179859,  -0.1258027900)
 A2 = (   0.5164793974,  23.5328445230,  -0.0640404853)
 A3 = (  -0.1905902537,   0.0572157101, -13.9932339630)


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 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The static configuration has the point symmetry C_1 .


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 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The overall configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    2244.7244

  direct lattice vectors                    reciprocal lattice vectors
    13.642599225  0.299808551  0.187565095     0.072412209  0.040902328 -0.000819025
    -6.563059914 11.616517986 -0.125802790    -0.001873737  0.085029740  0.000373191
     0.190590254 -0.057215710 13.993233963    -0.000987458  0.000216185  0.071477442

  length of vectors
    13.647182106 13.342903428 13.994648800     0.083169702  0.085051201  0.071484589

  position of ions in fractional coordinates (direct lattice)
     0.472024024  0.334219136  0.381292204
     0.122475788  0.441477857  0.545461498
     0.993992274  0.233522565  0.093746353
     0.546663364  0.655262316  0.564511572
     0.488392151  0.333042061  0.583947956
     0.331615350  0.885197336  0.767022776
     0.885859222  0.558827224  0.221526288
     0.668146438  0.122445732  0.227433085
     0.993099023  0.762746518  0.908148759
     0.200070820  0.980562385  0.905492634
     0.758453712  0.745873900  0.901709878
     0.002305696  0.783786056  0.125726788
     0.231344139  0.244079968  0.092047913
     0.997645235  0.224289428  0.879450176
     0.886224633  0.345832680  0.232562407
     0.449077213  0.136115060  0.222145890
     0.320527857  0.437287366  0.785484108
     0.682240195  0.102186845  0.436194061
     0.343274813  0.894786273  0.549467965
     0.672826591  0.570392447  0.229880897
     0.556413198  0.893490975  0.782850387
     0.121878533  0.672586844  0.760433213
     0.891258632  0.545457848  0.447226309
     0.098530542  0.435961682  0.770887567
     0.463706103  0.127239686  0.453157278
     0.670843105  0.539505638  0.462322104
     0.117841426  0.664755814  0.535190236
     0.436570578  0.361751467  0.197474540
     0.543060278  0.656271008  0.792905502
     0.905330459  0.332829338  0.453771127
     0.224512568  0.017556349  0.128218225
     0.338847548  0.444984717  0.554637963
     0.568432297  0.883638769  0.555007228
     0.226046518  0.210084397  0.869848791
     0.768573387  0.788192910  0.120217464
     0.777555384  0.987914846  0.879221828
     0.786329753  0.015336823  0.094346895
     0.911622145  0.084692153  0.091917286
     0.264851713  0.746868472  0.751379026
     0.204498585  0.451558577  0.818385055
     0.146164745  0.564052025  0.505822019
     0.423390112  0.568541021  0.522055604
     0.579828962  0.143572556  0.469821149
     0.786529350  0.881303807  0.859983531
     0.890611491  0.824091366  0.121645382
     0.055911353  0.901711815  0.911733297
     0.743845610  0.255581365  0.242120420
     0.585403219  0.409614815  0.479828659
     0.471326520  0.268321599  0.178251585
     0.534348233  0.760452933  0.824206896
     0.453084104  0.859976808  0.527099026
     0.880879357  0.422165982  0.503405483
     0.111462896  0.202171981  0.858272970
     0.209985467  0.122592171  0.151773366
     0.770737287  0.544184855  0.176803170
     0.940618024  0.266593966  0.180323293
     0.265656158  0.920203723  0.843386767
     0.002815557  0.318814073  0.790650727
     0.009367727  0.337252921  0.506618852
     0.631112104  0.609447770  0.528242930
     0.373691367  0.005969481  0.465852566
     0.646610770  0.656197985  0.827677490
     0.699128734  0.709683177  0.200016415
     0.320370754  0.026913623  0.189886068
     0.025258746  0.653675372  0.471020164
     0.310308461  0.307158560  0.806289547
     0.356398237  0.361430204  0.124847583
     0.683840320  0.992781992  0.829189331
     0.977017720  0.690684342  0.216391002
     0.660613771  0.986705951  0.507666791
     0.380704036  0.362342929  0.520387697
     0.043469791  0.716965295  0.824517326
     0.721524100  0.069193852  0.139794809
     0.117364684  0.260263094  0.110973580
     0.454741142  0.925639930  0.806585529
     0.072718066  0.529691728  0.797831213
     0.227122308  0.418284522  0.508222424
     0.582876873  0.777466662  0.518362543
     0.442262473  0.206437630  0.525058307
     0.862451562  0.714336244  0.889017857
     0.753686195  0.900610277  0.145041234
     0.226615474  0.102013927  0.838213531
     0.925367401  0.472183525  0.176413665
     0.782783469  0.567511701  0.500606277
     0.546513517  0.093698932  0.195236348
     0.222758046  0.773731200  0.513112708
     0.441590807  0.549529066  0.825577998
     0.539309831  0.478197904  0.194823527
     0.884893086  0.091488806  0.857962047
     0.118899112  0.911478009  0.156047119
     0.811145152  0.213728650  0.470462518
     0.977404948  0.268752369  0.989345274
     0.343061377  0.942243234  0.662071025
     0.122775511  0.441048818  0.659604605
     0.545668197  0.653485361  0.679169866
     0.456813087  0.172399500  0.352868372
     0.716180488  0.747604187  0.022896066
     0.253944091  0.016914395  0.022183733
     0.941147517  0.361746970  0.351439160
     0.661820500  0.565141996  0.359784686
     0.078994737  0.648229728  0.637984819
     0.328556621  0.447711236  0.660852448
     0.377770168  0.340180873  0.296700394
     0.742083478  0.984834739  0.990424099
     0.011916963  0.730318478  0.014835652
     0.668048312  0.054715134  0.321147422
     0.585044618  0.888069951  0.661031726
     0.262827784  0.239259644  0.972190297
     0.853503711  0.521271584  0.333181993

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109

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

 
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.072412209  0.040902328 -0.000819025     1.000000000  0.000000000 -0.000000000
    -0.001873737  0.085029740  0.000373191    -0.000000000  1.000000000  0.000000000
    -0.000987458  0.000216185  0.071477442    -0.000000000  0.000000000  1.000000000

  Length of vectors
     0.083169702  0.085051201  0.071484589

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    520
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   non local maximal  LDIM  =     11   non local SUM 2l+1 LMDIM =     41
   total plane-waves  NPLWV = 564480
   max r-space proj   IRMAX =   2618   max aug-charges    IRDMAX=   9471
   dimension x,y,z NGX =    84 NGY =   80 NGZ =   84
   dimension x,y,z NGXF=   168 NGYF=  160 NGZF=  168
   support grid    NGXF=   168 NGYF=  160 NGZF=  168
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.23,  9.97,  9.98 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.47, 19.94, 19.96 a.u.

 SYSTEM =  template_dft_relaxation                 
 POSCAR =  output of label_atoms.sh on [CONTCAR_SAP

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    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  =  600.0 eV  44.10 Ry    6.64 a.u.  27.26 26.65 27.95*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1153.8 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  5     # of ELM steps 
   EDIFF  = 0.1E-06   stopping-criterion for ELM
   LREAL  =      T    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   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =     15    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     15    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    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 = 0.13E+47 mass=  -0.426E-26a.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 =  63.55 28.09 26.98 30.97 16.00
  Ionic Valenz
   ZVAL   =  19.00 12.00 11.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     771.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   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 =  0.48E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.01     timestep for ELM

  volume/ion in A,a.u.               =      20.59       138.97
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.146494  2.166560 17.884171  1.314449
  Thomas-Fermi vector in A             =   2.283179
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   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

 vdW DFT:
   LUSE_VDW   =     T    switch on vdW DFT
   IVDW_NL    =     2    kernel type
   LSPIN_VDW  =     F    use spin-polarized vdW DFT
   Zab_VDW    =-.8491    correlation parameter
   PARAM1     =0.1234
   PARAM2     =1.0000
   PARAM3     =0.0000
   -- rVV10 --
   BPARAM     =11.9500
   CPARAM     = 0.0093

 Linear response parameters
   LEPSILON=     F    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
   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


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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before 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          134
 real space projection scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      600.00
  volume of cell :     2244.72
      direct lattice vectors                 reciprocal lattice vectors
    13.642599225  0.299808551  0.187565095     0.072412209  0.040902328 -0.000819025
    -6.563059914 11.616517986 -0.125802790    -0.001873737  0.085029740  0.000373191
     0.190590254 -0.057215710 13.993233963    -0.000987458  0.000216185  0.071477442

  length of vectors
    13.647182106 13.342903428 13.994648800     0.083169702  0.085051201  0.071484589


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2245.15
      direct lattice vectors                 reciprocal lattice vectors
    13.643308123  0.299392462  0.187009024     0.072409643  0.040901709 -0.000816748
    -6.563775381 11.617566041 -0.125292439    -0.001870868  0.085023537  0.000371232
     0.189999555 -0.056920568 13.994092029    -0.000984391  0.000214649  0.071472965

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.47202402  0.33421914  0.38129220
   0.12247579  0.44147786  0.54546150
   0.99399227  0.23352257  0.09374635
   0.54666336  0.65526232  0.56451157
   0.48839215  0.33304206  0.58394796
   0.33161535  0.88519734  0.76702278
   0.88585922  0.55882722  0.22152629
   0.66814644  0.12244573  0.22743308
   0.99309902  0.76274652  0.90814876
   0.20007082  0.98056238  0.90549263
   0.75845371  0.74587390  0.90170988
   0.00230570  0.78378606  0.12572679
   0.23134414  0.24407997  0.09204791
   0.99764523  0.22428943  0.87945018
   0.88622463  0.34583268  0.23256241
   0.44907721  0.13611506  0.22214589
   0.32052786  0.43728737  0.78548411
   0.68224019  0.10218684  0.43619406
   0.34327481  0.89478627  0.54946796
   0.67282659  0.57039245  0.22988090
   0.55641320  0.89349097  0.78285039
   0.12187853  0.67258684  0.76043321
   0.89125863  0.54545785  0.44722631
   0.09853054  0.43596168  0.77088757
   0.46370610  0.12723969  0.45315728
   0.67084310  0.53950564  0.46232210
   0.11784143  0.66475581  0.53519024
   0.43657058  0.36175147  0.19747454
   0.54306028  0.65627101  0.79290550
   0.90533046  0.33282934  0.45377113
   0.22451257  0.01755635  0.12821823
   0.33884755  0.44498472  0.55463796
   0.56843230  0.88363877  0.55500723
   0.22604652  0.21008440  0.86984879
   0.76857339  0.78819291  0.12021746
   0.77755538  0.98791485  0.87922183
   0.78632975  0.01533682  0.09434689
   0.91162215  0.08469215  0.09191729
   0.26485171  0.74686847  0.75137903
   0.20449859  0.45155858  0.81838506
   0.14616474  0.56405202  0.50582202
   0.42339011  0.56854102  0.52205560
   0.57982896  0.14357256  0.46982115
   0.78652935  0.88130381  0.85998353
   0.89061149  0.82409137  0.12164538
   0.05591135  0.90171181  0.91173330
   0.74384561  0.25558137  0.24212042
   0.58540322  0.40961481  0.47982866
   0.47132652  0.26832160  0.17825159
   0.53434823  0.76045293  0.82420690
   0.45308410  0.85997681  0.52709903
   0.88087936  0.42216598  0.50340548
   0.11146290  0.20217198  0.85827297
   0.20998547  0.12259217  0.15177337
   0.77073729  0.54418485  0.17680317
   0.94061802  0.26659397  0.18032329
   0.26565616  0.92020372  0.84338677
   0.00281556  0.31881407  0.79065073
   0.00936773  0.33725292  0.50661885
   0.63111210  0.60944777  0.52824293
   0.37369137  0.00596948  0.46585257
   0.64661077  0.65619799  0.82767749
   0.69912873  0.70968318  0.20001642
   0.32037075  0.02691362  0.18988607
   0.02525875  0.65367537  0.47102016
   0.31030846  0.30715856  0.80628955
   0.35639824  0.36143020  0.12484758
   0.68384032  0.99278199  0.82918933
   0.97701772  0.69068434  0.21639100
   0.66061377  0.98670595  0.50766679
   0.38070404  0.36234293  0.52038770
   0.04346979  0.71696529  0.82451733
   0.72152410  0.06919385  0.13979481
   0.11736468  0.26026309  0.11097358
   0.45474114  0.92563993  0.80658553
   0.07271807  0.52969173  0.79783121
   0.22712231  0.41828452  0.50822242
   0.58287687  0.77746666  0.51836254
   0.44226247  0.20643763  0.52505831
   0.86245156  0.71433624  0.88901786
   0.75368619  0.90061028  0.14504123
   0.22661547  0.10201393  0.83821353
   0.92536740  0.47218353  0.17641366
   0.78278347  0.56751170  0.50060628
   0.54651352  0.09369893  0.19523635
   0.22275805  0.77373120  0.51311271
   0.44159081  0.54952907  0.82557800
   0.53930983  0.47819790  0.19482353
   0.88489309  0.09148881  0.85796205
   0.11889911  0.91147801  0.15604712
   0.81114515  0.21372865  0.47046252
   0.97740495  0.26875237  0.98934527
   0.34306138  0.94224323  0.66207103
   0.12277551  0.44104882  0.65960460
   0.54566820  0.65348536  0.67916987
   0.45681309  0.17239950  0.35286837
   0.71618049  0.74760419  0.02289607
   0.25394409  0.01691440  0.02218373
   0.94114752  0.36174697  0.35143916
   0.66182050  0.56514200  0.35978469
   0.07899474  0.64822973  0.63798482
   0.32855662  0.44771124  0.66085245
   0.37777017  0.34018087  0.29670039
   0.74208348  0.98483474  0.99042410
   0.01191696  0.73031848  0.01483565
   0.66804831  0.05471513  0.32114742
   0.58504462  0.88806995  0.66103173
   0.26282778  0.23925964  0.97219030
   0.85350371  0.52127158  0.33318199
 
 position of ions in cartesian coordinates  (Angst):
   4.31880495  4.00216354  5.38200055
  -1.12259788  5.13394579  7.60020340
  12.04588278  3.00536270  1.46887512
   3.26497374  7.74346190  7.91944364
   4.58845817  3.98180224  8.22102807
  -1.13932077 10.33844614 10.68396833
   8.46002653  6.74453989  3.19572342
   8.35498193  1.60969632  3.29244130
   8.71558516  9.10623784 12.79825313
  -3.53342560 11.39889512 12.58493910
   5.62392204  8.84025651 12.66626372
  -5.08861686  9.09836254  1.66115435
   1.57176735  2.89945170  1.30073413
  12.30606379  2.85424638 12.46525926
   9.86501102  4.26976305  3.37701827
   5.27558798  1.70310999  3.17564697
   1.65259553  5.13091152 10.99657076
   8.72000550  1.36663961  6.21887461
  -1.08465199 10.46577936  7.64065355
   5.47939679  6.81454049  3.27121900
   1.87609112 10.50128007 10.94656866
  -2.60655661  7.80614867 10.57916672
   8.66444876  6.57793950  6.35669126
  -1.37010629  5.04979014 10.75084578
   5.57744220  1.59117744  6.41210378
   5.69934988  6.44184936  6.52733681
  -2.65316684  7.72685645  7.42751699
   3.61939760  4.32188137  2.79968350
   3.25272784  7.74103143 11.11461063
  10.25316609  4.11178097  6.47766308
   2.97214875  0.26391834  1.83408971
   1.80800852  5.23902836  7.76875444
   2.06129880 10.40347139  7.76179982
   1.87085026  2.45845084 12.18796687
   5.33529368  9.37960366  1.72723178
   4.29170326 11.65894302 12.32471656
  10.64490679  0.40851074  1.46577677
  11.89857444  1.25188092  1.44655408
  -1.14527123  8.71242516 10.46994131
  -0.01773754  5.26002427 11.43340302
  -1.61143545  6.56720097  7.03454194
   2.14427154  6.70153319  7.31313537
   7.05764219  1.81476971  6.66501110
   5.11015949 10.42428518 12.07060573
   6.76487906  9.83312509  1.76558692
  -4.98144501 10.43934875 12.65514649
   8.51673752  3.17812371  3.49541430
   5.38954559  4.90635302  6.77262521
   4.70308110  3.24807161  2.54896493
   2.45608643  8.94685976 11.53787790
   0.63762547 10.09561620  7.35261527
   9.34272758  5.13939118  7.15638327
   0.35735526  2.33284529 12.00548723
   2.08909433  1.47836577  2.14776372
   6.97703907  6.54249086  2.55015156
  11.11717041  3.36858160  2.66619487
  -2.25437038 10.72095411 11.73577198
  -1.90329403  3.65911590 11.02418101
  -1.98905437  3.89152659  7.04856583
   4.71084523  7.23864999  7.43353128
   5.14773045  0.15472637  6.58812443
   4.67253216  7.76923898 11.62061484
   4.91836110  8.44220809  2.84072852
   4.23024451  0.39782801  2.71382473
  -3.85574383  7.57405475  6.51359883
   2.37118486  3.61501363 11.30215990
   2.51390496  4.29826846  1.76840038
   2.97170713 11.69024838 11.60641014
   8.83730049  8.30388438  3.12437433
   2.63343499 11.63109857  7.10367791
   2.91489506  4.29352713  7.30772983
  -3.95530028  8.29449751 11.45562103
   9.41598426  1.01211226  2.08280942
  -0.08581246  3.05218842  1.54215097
   0.28254818 10.84289881 11.25558550
  -2.33227627  6.12932651 11.11124150
   0.45017448  4.89802457  7.10165414
   2.94819014  9.17654845  7.26508822
   4.77881813  2.50063893  7.40424631
   7.24728758  8.50580439 12.51213518
   4.39912294 10.67961841  2.05766186
   2.58185590  1.20502890 11.75898956
   9.55907055  5.75246784  2.58276231
   7.04999852  6.79855252  7.08052905
   6.87812332  1.24113417  2.82270716
  -1.94125119  9.02548906  7.12455026
   2.57520135  6.46877094 11.56620082
   4.25627785  5.70553729  2.76720826
  11.63531441  1.27899097 12.16012917
  -4.33025079 10.61491931  2.09123870
   9.75307986  2.69905312  6.70854694
  11.75906565  3.35839500 13.99365714
  -1.37756564 11.01055735  9.21032427
  -1.09393852  5.12252093  9.19754479
   3.28491209  7.71596126  9.52392086
   5.16790290  2.11944874  5.00176353
   4.86835606  8.89796450  0.36066978
   3.35767528  0.27135173  0.35592534
  10.53251222  4.46429641  5.04878804
   5.38846251  6.74281627  5.08758927
  -3.05508331  7.51735283  8.86073838
   1.66996267  5.26153857  9.25276535
   2.97768775  4.04800003  4.17985883
   3.84918326 11.60616561 13.87453014
  -4.62771804  8.48648171  0.11795785
   8.81602424  0.81751126  4.61231025
   2.27905916 10.45386054  9.24798386
   2.20066873  2.80253742 13.62328407
   8.28637367  6.29218520  4.75680367
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   74937

 maximum and minimum number of plane-waves per node :      1879     1866

 maximum number of plane-waves:     74937
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   26   IZMAX=   27
   IXMIN=  -27   IYMIN=  -26   IZMIN=  -27


 real space projection operators:
  total allocation   :      42657.42 KBytes
  max/ min on nodes  :       1663.66        923.17


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


 total amount of memory used by VASP MPI-rank0    54831. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6819. kBytes
   fftplans  :       1525. kBytes
   grid      :       6169. kBytes
   one-center:        484. kBytes
   wavefun   :       9834. kBytes
 
     INWAV:  cpu time      2.8254: real time      2.8336
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 53   NGZ = 55
  (NGX  =168   NGY  =160   NGZ  =168)
  gives a total of 160325 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for non-local projection operator          383
 Maximum index for augmentation-charges          336 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.135
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0031: real time      0.0032


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




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


    POTLOK:  cpu time      0.5333: real time      0.5357
    SETDIJ:  cpu time      1.7006: real time      1.7054
    TRIAL :  cpu time      3.3358: real time      3.3470
    CORREC:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      5.5782: real time      5.5970

 eigenvalue-minimisations  :  3730
 total energy-change (2. order) :-0.1000955E+04  (-0.1863104E-04)
 number of electron     770.9999811 magnetization      -0.4091228
 augmentation part      163.9602076 magnetization      -0.3641467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.54056229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69529084
  PAW double counting   =     84637.36428837   -92072.65720760
  entropy T*S    EENTRO =        -0.02734478
  eigenvalues    EBANDS =    -21653.98572844
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95502905 eV

  energy without entropy =    -1000.92768427  energy(sigma->0) =    -1000.94135666


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




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


    TRIAL :  cpu time      2.7602: real time      2.7668
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7616: real time      2.7686

 eigenvalue-minimisations  :  3030
 total energy-change (2. order) :-0.9844240E-05  (-0.9845041E-05)
 number of electron     770.9999811 magnetization      -0.4091228
 augmentation part      163.9602076 magnetization      -0.3641467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.54056229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69529084
  PAW double counting   =     84637.36428837   -92072.65720760
  entropy T*S    EENTRO =        -0.02734478
  eigenvalues    EBANDS =    -21653.98573828
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95503890 eV

  energy without entropy =    -1000.92769411  energy(sigma->0) =    -1000.94136651


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




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


    TRIAL :  cpu time      3.6727: real time      3.6814
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.6740: real time      3.6831

 eigenvalue-minimisations  :  4090
 total energy-change (2. order) :-0.9186624E-06  (-0.9168159E-06)
 number of electron     770.9999811 magnetization      -0.4091228
 augmentation part      163.9602076 magnetization      -0.3641467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.54056229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69529084
  PAW double counting   =     84637.36428837   -92072.65720760
  entropy T*S    EENTRO =        -0.02734478
  eigenvalues    EBANDS =    -21653.98573920
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95503982 eV

  energy without entropy =    -1000.92769503  energy(sigma->0) =    -1000.94136743


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




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


    TRIAL :  cpu time      2.5640: real time      2.5701
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.5655: real time      2.5719

 eigenvalue-minimisations  :  2530
 total energy-change (2. order) :-0.1028966E-06  (-0.1035109E-06)
 number of electron     770.9999811 magnetization      -0.4091228
 augmentation part      163.9602076 magnetization      -0.3641467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.54056229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69529084
  PAW double counting   =     84637.36428837   -92072.65720760
  entropy T*S    EENTRO =        -0.02734478
  eigenvalues    EBANDS =    -21653.98573931
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95503992 eV

  energy without entropy =    -1000.92769514  energy(sigma->0) =    -1000.94136753


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




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


    TRIAL :  cpu time      2.0002: real time      2.0050
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1403: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      2.1426: real time      2.1477

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1449371E-07  (-0.1626722E-07)
 number of electron     770.9999810 magnetization      -0.1970476
 augmentation part      164.0001528 magnetization      -0.2900253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.54056229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69529084
  PAW double counting   =     84637.36428837   -92072.65720760
  entropy T*S    EENTRO =        -0.02734478
  eigenvalues    EBANDS =    -21653.98573932
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95503993 eV

  energy without entropy =    -1000.92769515  energy(sigma->0) =    -1000.94136754


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




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


    POTLOK:  cpu time      0.4137: real time      0.4146
    SETDIJ:  cpu time      1.7524: real time      1.7565
    TRIAL :  cpu time      1.9251: real time      1.9319
    CORREC:  cpu time      3.1279: real time      3.1370
    CHARGE:  cpu time      0.1424: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.3626: real time      7.3844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1149965E+00  (-0.9148428E-01)
 number of electron     770.9999811 magnetization      -0.3254404
 augmentation part      163.9428861 magnetization      -0.3329567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64637.05710777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.03957492
  PAW double counting   =     84666.17154062   -92104.33436303
  entropy T*S    EENTRO =        -0.02582907
  eigenvalues    EBANDS =    -21627.82857827
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.84004346 eV

  energy without entropy =    -1000.81421440  energy(sigma->0) =    -1000.82712893


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




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


    POTLOK:  cpu time      0.4381: real time      0.4391
    SETDIJ:  cpu time      1.7548: real time      1.7596
    TRIAL :  cpu time      1.9409: real time      1.9465
    CORREC:  cpu time      3.0832: real time      3.0920
    CHARGE:  cpu time      0.1418: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.3595: real time      7.3806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9225983E-01  (-0.2124178E-01)
 number of electron     770.9999811 magnetization      -0.4029983
 augmentation part      163.9613668 magnetization      -0.3605411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64616.66534577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.59783381
  PAW double counting   =     84642.30522282   -92075.27961297
  entropy T*S    EENTRO =        -0.02452976
  eigenvalues    EBANDS =    -21653.06080696
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.93230329 eV

  energy without entropy =    -1000.90777353  energy(sigma->0) =    -1000.92003841


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




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


    POTLOK:  cpu time      0.4354: real time      0.4364
    SETDIJ:  cpu time      1.7940: real time      1.7989
    TRIAL :  cpu time      1.9169: real time      1.9225
    CORREC:  cpu time      3.0629: real time      3.0717
    CHARGE:  cpu time      0.1452: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.3551: real time      7.3764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2142429E-01  (-0.1407921E-03)
 number of electron     770.9999811 magnetization      -0.4021441
 augmentation part      163.9634258 magnetization      -0.3608782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.84455728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70158599
  PAW double counting   =     84637.06701489   -92072.27119017
  entropy T*S    EENTRO =        -0.02454570
  eigenvalues    EBANDS =    -21653.77828610
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95372758 eV

  energy without entropy =    -1000.92918188  energy(sigma->0) =    -1000.94145473


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




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


    POTLOK:  cpu time      0.4400: real time      0.4414
    SETDIJ:  cpu time      2.0145: real time      2.0199
    TRIAL :  cpu time      1.9758: real time      1.9815
    CORREC:  cpu time      3.0949: real time      3.1036
    CHARGE:  cpu time      0.1415: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      7.6677: real time      7.6897

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1350141E-03  (-0.5179762E-04)
 number of electron     770.9999811 magnetization      -0.4042015
 augmentation part      163.9621033 magnetization      -0.3621384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64614.32226638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71542644
  PAW double counting   =     84637.63200986   -92073.06224843
  entropy T*S    EENTRO =        -0.02450723
  eigenvalues    EBANDS =    -21653.08847323
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95386260 eV

  energy without entropy =    -1000.92935537  energy(sigma->0) =    -1000.94160898


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




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


    POTLOK:  cpu time      0.4129: real time      0.4139
    SETDIJ:  cpu time      1.7617: real time      1.7666
    TRIAL :  cpu time      1.9071: real time      1.9126
    CORREC:  cpu time     12.4022: real time     12.4375
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time     16.6426: real time     16.6900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4532712E-04  (-0.1142954E-05)
 number of electron     770.9999811 magnetization      -0.4034717
 augmentation part      163.9625743 magnetization      -0.3620976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.95905794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70463088
  PAW double counting   =     84637.30473197   -92072.63427671
  entropy T*S    EENTRO =        -0.02452090
  eigenvalues    EBANDS =    -21653.54166375
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95390793 eV

  energy without entropy =    -1000.92938703  energy(sigma->0) =    -1000.94164748


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




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


    POTLOK:  cpu time      0.4594: real time      0.4605
    SETDIJ:  cpu time      1.8054: real time      1.8103
    TRIAL :  cpu time      1.8997: real time      1.9052
    CORREC:  cpu time      3.1191: real time      3.1278
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.4425: real time      7.4632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2320018E-04  (-0.2658246E-04)
 number of electron     770.9999811 magnetization      -0.4051796
 augmentation part      163.9616086 magnetization      -0.3626577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64614.08576888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70731603
  PAW double counting   =     84637.55435387   -92072.94691411
  entropy T*S    EENTRO =        -0.02448886
  eigenvalues    EBANDS =    -21653.35463196
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95393113 eV

  energy without entropy =    -1000.92944227  energy(sigma->0) =    -1000.94168670


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




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


    POTLOK:  cpu time      0.4908: real time      0.4924
    SETDIJ:  cpu time      1.7848: real time      1.7893
    TRIAL :  cpu time      1.9012: real time      1.9069
    CORREC:  cpu time      3.0700: real time      3.0786
    CHARGE:  cpu time      0.1407: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.3883: real time      7.4098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2360941E-04  (-0.1880749E-04)
 number of electron     770.9999811 magnetization      -0.4046231
 augmentation part      163.9625380 magnetization      -0.3623135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.75793335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69873516
  PAW double counting   =     84637.31684781   -92072.64236022
  entropy T*S    EENTRO =        -0.02449931
  eigenvalues    EBANDS =    -21653.74099013
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95395473 eV

  energy without entropy =    -1000.92945542  energy(sigma->0) =    -1000.94170508


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




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


    POTLOK:  cpu time      0.4120: real time      0.4130
    SETDIJ:  cpu time      1.7756: real time      1.7805
    TRIAL :  cpu time      1.9009: real time      1.9065
    CORREC:  cpu time      3.0831: real time      3.0917
    CHARGE:  cpu time      0.1411: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time      7.3133: real time      7.3343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4468617E-05  (-0.1429654E-04)
 number of electron     770.9999811 magnetization      -0.4059601
 augmentation part      163.9617512 magnetization      -0.3627998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.96171739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70357895
  PAW double counting   =     84637.67741212   -92073.11936420
  entropy T*S    EENTRO =        -0.02447417
  eigenvalues    EBANDS =    -21653.42560422
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95395920 eV

  energy without entropy =    -1000.92948504  energy(sigma->0) =    -1000.94172212


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




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


    POTLOK:  cpu time      0.4144: real time      0.4154
    SETDIJ:  cpu time      1.8049: real time      1.8098
    TRIAL :  cpu time      1.9077: real time      1.9132
    CORREC:  cpu time      3.1107: real time      3.1194
    CHARGE:  cpu time      0.1686: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time      7.4072: real time      7.4280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1448384E-04  (-0.4289625E-05)
 number of electron     770.9999811 magnetization      -0.4052589
 augmentation part      163.9620157 magnetization      -0.3626887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.72057338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69765186
  PAW double counting   =     84637.40287848   -92072.77235094
  entropy T*S    EENTRO =        -0.02448737
  eigenvalues    EBANDS =    -21653.73334039
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95397369 eV

  energy without entropy =    -1000.92948632  energy(sigma->0) =    -1000.94173000


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




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


    POTLOK:  cpu time      0.4852: real time      0.4893
    SETDIJ:  cpu time      1.7565: real time      1.7607
    TRIAL :  cpu time      1.9016: real time      1.9065
    CORREC:  cpu time      3.0961: real time      3.1049
    CHARGE:  cpu time      0.1469: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.3876: real time      7.4099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1699256E-05  (-0.3718890E-05)
 number of electron     770.9999811 magnetization      -0.4060782
 augmentation part      163.9616973 magnetization      -0.3629505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.83712749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69976433
  PAW double counting   =     84637.52790106   -92072.92148530
  entropy T*S    EENTRO =        -0.02447194
  eigenvalues    EBANDS =    -21653.59477546
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95397539 eV

  energy without entropy =    -1000.92950345  energy(sigma->0) =    -1000.94173942


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




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


    POTLOK:  cpu time      0.4491: real time      0.4501
    SETDIJ:  cpu time      1.8326: real time      1.8376
    TRIAL :  cpu time      1.9200: real time      1.9256
    CORREC:  cpu time      3.1197: real time      3.1285
    CHARGE:  cpu time      0.1441: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time      7.4667: real time      7.4876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3718509E-05  (-0.9594836E-06)
 number of electron     770.9999811 magnetization      -0.4058039
 augmentation part      163.9618507 magnetization      -0.3628424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.71662649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69728291
  PAW double counting   =     84637.38163915   -92072.74624276
  entropy T*S    EENTRO =        -0.02447711
  eigenvalues    EBANDS =    -21653.74179482
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95397911 eV

  energy without entropy =    -1000.92950200  energy(sigma->0) =    -1000.94174055


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




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4240: real time      0.4254
    SETDIJ:  cpu time      1.7547: real time      1.7592
    TRIAL :  cpu time      1.9022: real time      1.9078
    CORREC:  cpu time      2.6252: real time      2.6325
    CHARGE:  cpu time      0.1420: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      6.8490: real time      6.8682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9700598E-06  ( 0.1142164E-05)
 number of electron     770.9999811 magnetization      -0.4058296
 augmentation part      163.9618503 magnetization      -0.3628459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.76737291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69848605
  PAW double counting   =     84637.43398055   -92072.81187363
  entropy T*S    EENTRO =        -0.02447662
  eigenvalues    EBANDS =    -21653.67895787
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95398008 eV

  energy without entropy =    -1000.92950345  energy(sigma->0) =    -1000.94174176


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4163: real time      0.4175
    SETDIJ:  cpu time      1.7773: real time      1.7821
    TRIAL :  cpu time      1.9148: real time      1.9203
    CORREC:  cpu time      2.6009: real time      2.6081
    CHARGE:  cpu time      0.1427: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      6.8529: real time      6.8723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5496258E-06  ( 0.1131301E-05)
 number of electron     770.9999811 magnetization      -0.4059058
 augmentation part      163.9618168 magnetization      -0.3628718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.76766941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69851179
  PAW double counting   =     84637.43142290   -92072.80904659
  entropy T*S    EENTRO =        -0.02447519
  eigenvalues    EBANDS =    -21653.67895754
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95398062 eV

  energy without entropy =    -1000.92950544  energy(sigma->0) =    -1000.94174303


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4300: real time      0.4310
    SETDIJ:  cpu time      1.7785: real time      1.7834
    TRIAL :  cpu time      1.9068: real time      1.9123
    CORREC:  cpu time     12.7566: real time     12.7923
    CHARGE:  cpu time      0.1415: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time     17.0141: real time     17.0620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3699970E-06  (-0.2348819E-06)
 number of electron     770.9999811 magnetization      -0.4057412
 augmentation part      163.9619040 magnetization      -0.3628234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.75788769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69827963
  PAW double counting   =     84637.41900198   -92072.79350858
  entropy T*S    EENTRO =        -0.02447829
  eigenvalues    EBANDS =    -21653.69162600
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95398099 eV

  energy without entropy =    -1000.92950271  energy(sigma->0) =    -1000.94174185


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4144: real time      0.4154
    SETDIJ:  cpu time      1.8082: real time      1.8132
    TRIAL :  cpu time      1.9066: real time      1.9121
    CORREC:  cpu time      3.1376: real time      3.1463
    CHARGE:  cpu time      0.1410: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time      7.4089: real time      7.4298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1040680E-05  (-0.2529706E-05)
 number of electron     770.9999811 magnetization      -0.4068159
 augmentation part      163.9615451 magnetization      -0.3632022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.79982738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69911195
  PAW double counting   =     84637.46061845   -92072.84246391
  entropy T*S    EENTRO =        -0.02445802
  eigenvalues    EBANDS =    -21653.64317769
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95398204 eV

  energy without entropy =    -1000.92952402  energy(sigma->0) =    -1000.94175303


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4158: real time      0.4170
    SETDIJ:  cpu time      1.7745: real time      1.7794
    TRIAL :  cpu time      1.9139: real time      1.9194
    CORREC:  cpu time      3.1196: real time      3.1282
    CHARGE:  cpu time      0.1429: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.3675: real time      7.3887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1791574E-05  (-0.1540938E-05)
 number of electron     770.9999811 magnetization      -0.4062548
 augmentation part      163.9617595 magnetization      -0.3630165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.68875874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69669185
  PAW double counting   =     84637.31117462   -92072.66018243
  entropy T*S    EENTRO =        -0.02446861
  eigenvalues    EBANDS =    -21653.78468595
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95398383 eV

  energy without entropy =    -1000.92951522  energy(sigma->0) =    -1000.94174952


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4599: real time      0.4610
    SETDIJ:  cpu time      1.7463: real time      1.7511
    TRIAL :  cpu time      1.8993: real time      1.9050
    CORREC:  cpu time      3.0912: real time      3.1000
    CHARGE:  cpu time      0.1490: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      7.3467: real time      7.3676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1278240E-05  (-0.1341293E-06)
 number of electron     770.9999811 magnetization      -0.4061784
 augmentation part      163.9618008 magnetization      -0.3629948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.77136012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69838701
  PAW double counting   =     84637.40783735   -92072.77569930
  entropy T*S    EENTRO =        -0.02447005
  eigenvalues    EBANDS =    -21653.68491628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95398511 eV

  energy without entropy =    -1000.92951505  energy(sigma->0) =    -1000.94175008


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4272: real time      0.4286
    SETDIJ:  cpu time      1.8197: real time      1.8245
    TRIAL :  cpu time      1.9229: real time      1.9284
    CORREC:  cpu time     12.3515: real time     12.3862
    CHARGE:  cpu time      0.1573: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time     16.6798: real time     16.7267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1248409E-06  (-0.1650108E-05)
 number of electron     770.9999811 magnetization      -0.4071451
 augmentation part      163.9616032 magnetization      -0.3633697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.78529647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69870638
  PAW double counting   =     84637.42447685   -92072.79612525
  entropy T*S    EENTRO =        -0.02445180
  eigenvalues    EBANDS =    -21653.66751154
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95398523 eV

  energy without entropy =    -1000.92953343  energy(sigma->0) =    -1000.94175933


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4188: real time      0.4198
    SETDIJ:  cpu time      1.7774: real time      1.7823
    TRIAL :  cpu time      1.9133: real time      1.9188
    CORREC:  cpu time      3.1427: real time      3.1545
    CHARGE:  cpu time      0.1412: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.3942: real time      7.4181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3104666E-05  (-0.2911926E-05)
 number of electron     770.9999811 magnetization      -0.4063118
 augmentation part      163.9618420 magnetization      -0.3630841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.68290442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69705273
  PAW double counting   =     84637.31260239   -92072.66931871
  entropy T*S    EENTRO =        -0.02446753
  eigenvalues    EBANDS =    -21653.78319715
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95398213 eV

  energy without entropy =    -1000.92951459  energy(sigma->0) =    -1000.94174836


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4144: real time      0.4157
    SETDIJ:  cpu time      1.7553: real time      1.7601
    TRIAL :  cpu time      1.8988: real time      1.9039
    CORREC:  cpu time      3.1400: real time      3.1491
    CHARGE:  cpu time      0.1441: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.3532: real time      7.3743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2395958E-05  (-0.1954793E-05)
 number of electron     770.9999811 magnetization      -0.4064522
 augmentation part      163.9617432 magnetization      -0.3631229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.79171654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69901122
  PAW double counting   =     84637.44377982   -92072.82067644
  entropy T*S    EENTRO =        -0.02446489
  eigenvalues    EBANDS =    -21653.65614988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95398452 eV

  energy without entropy =    -1000.92951964  energy(sigma->0) =    -1000.94175208


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4350: real time      0.4361
    SETDIJ:  cpu time      1.7584: real time      1.7633
    TRIAL :  cpu time      1.9085: real time      1.9140
    CORREC:  cpu time      2.5827: real time      2.5895
    CHARGE:  cpu time      0.1421: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      6.8278: real time      6.8469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1967128E-05  ( 0.1734520E-07)
 number of electron     770.9999811 magnetization      -0.4065405
 augmentation part      163.9617528 magnetization      -0.3631560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.76515578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69827112
  PAW double counting   =     84637.41820022   -92072.78629043
  entropy T*S    EENTRO =        -0.02446322
  eigenvalues    EBANDS =    -21653.69078158
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95398649 eV

  energy without entropy =    -1000.92952327  energy(sigma->0) =    -1000.94175488


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4142: real time      0.4152
    SETDIJ:  cpu time      1.7689: real time      1.7737
    TRIAL :  cpu time      1.9026: real time      1.9081
    CORREC:  cpu time      3.1874: real time      3.1964
    CHARGE:  cpu time      0.1415: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      7.4154: real time      7.4365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3037858E-06  (-0.1974320E-07)
 number of electron     770.9999811 magnetization      -0.4064929
 augmentation part      163.9617626 magnetization      -0.3631403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.76071204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69830001
  PAW double counting   =     84637.41257981   -92072.78205622
  entropy T*S    EENTRO =        -0.02446412
  eigenvalues    EBANDS =    -21653.69386997
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95398679 eV

  energy without entropy =    -1000.92952267  energy(sigma->0) =    -1000.94175473


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4357: real time      0.4368
    SETDIJ:  cpu time      1.8016: real time      1.8065
    TRIAL :  cpu time      1.9193: real time      1.9249
    CORREC:  cpu time      2.6258: real time      2.6331
    EDDIAG:  cpu time      0.5066: real time      0.5082
    CHARGE:  cpu time      0.1420: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.4317: real time      7.4531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1513399E-08  ( 0.1895043E-07)
 number of electron     770.9999811 magnetization      -0.4065902
 augmentation part      163.9617299 magnetization      -0.3631749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.74123352
  Ewald energy   TEWEN  =     -5101.82184028
  -Hartree energ DENC   =    -64613.76653558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69838179
  PAW double counting   =     84637.42025378   -92072.79049565
  entropy T*S    EENTRO =        -0.02446228
  eigenvalues    EBANDS =    -21653.68736186
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95398679 eV

  energy without entropy =    -1000.92952451  energy(sigma->0) =    -1000.94175565


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


  average scaling for gradient   0.2471


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -89.9013       2 -54.7113       3 -51.7100       4 -55.0218       5 -53.5585
       6 -50.8085       7 -50.6583       8 -52.0846       9 -50.7503      10-103.9852
      11-105.3718      12-104.2930      13-104.5530      14-105.2543      15-103.9114
      16-105.5098      17-106.0389      18-105.7300      19-105.5590      20-105.3673
      21-105.1926      22-104.4494      23-105.3924      24 -85.2550      25 -85.7122
      26 -86.2056      27 -85.2644      28 -84.3835      29 -85.6332      30 -85.2114
      31 -83.9586      32 -86.5668      33 -85.5336      34 -84.2665      35 -85.3236
      36 -85.4672      37 -86.2638      38-126.0035      39-123.0207      40-125.5298
      41-126.4820      42-127.2657      43-125.7211      44-125.4472      45-125.0420
      46-123.0838      47-123.3785      48-126.9362      49-124.8578      50-125.5437
      51-125.5758      52-125.2869      53-124.7803      54-124.2534      55-123.0390
      56-123.2296      57-122.6663      58-125.2530      59-126.4544      60-127.1955
      61-125.6053      62-125.4815      63-125.2761      64-124.3723      65-125.2918
      66-124.9144      67-124.6106      68-125.3899      69-122.7299      70-125.5504
      71-126.6030      72-122.8796      73-126.2576      74-123.5106      75-123.1425
      76-124.9724      77-127.2540      78-126.7801      79-126.4007      80-123.1622
      81-126.9314      82-124.2665      83-122.5389      84-125.8753      85-123.7407
      86-125.4147      87-125.7357      88-124.8621      89-125.4844      90-124.1808
      91-125.4830      92-123.6604      93-123.2220      94-126.6157      95-126.9652
      96-126.1848      97-125.3793      98-124.1506      99-124.8887     100-126.0606
     101-125.0593     102-126.3590     103-124.7673     104-127.0661     105-123.0214
     106-123.8196     107-125.5642     108-124.5304     109-123.2833
 
 
 
 E-fermi :  -1.1819     XC(G=0):  -6.7885     alpha+bet : -6.2649

 Fermi energy:        -1.1818533219

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9740      1.00000
      2    -140.6665      1.00000
      3    -139.5135      1.00000
      4    -138.0219      1.00000
      5    -137.6330      1.00000
      6    -136.7386      1.00000
      7    -136.6791      1.00000
      8    -136.5835      1.00000
      9    -116.8630      1.00000
     10    -106.8618      1.00000
     11    -106.5541      1.00000
     12    -106.3810      1.00000
     13    -106.3342      1.00000
     14    -106.2167      1.00000
     15    -106.1943      1.00000
     16    -106.1942      1.00000
     17    -106.0792      1.00000
     18    -106.0130      1.00000
     19    -105.3753      1.00000
     20    -105.2714      1.00000
     21    -105.1197      1.00000
     22    -104.8079      1.00000
     23    -104.7341      1.00000
     24     -95.2104      1.00000
     25     -95.1959      1.00000
     26     -95.1736      1.00000
     27     -94.9066      1.00000
     28     -94.8824      1.00000
     29     -94.8686      1.00000
     30     -93.7780      1.00000
     31     -93.7571      1.00000
     32     -93.6298      1.00000
     33     -92.3077      1.00000
     34     -92.2006      1.00000
     35     -92.1968      1.00000
     36     -91.9297      1.00000
     37     -91.8138      1.00000
     38     -91.7937      1.00000
     39     -90.9669      1.00000
     40     -90.9527      1.00000
     41     -90.9409      1.00000
     42     -90.9104      1.00000
     43     -90.8947      1.00000
     44     -90.8745      1.00000
     45     -90.8302      1.00000
     46     -90.7976      1.00000
     47     -90.7669      1.00000
     48     -72.8042      1.00000
     49     -72.7509      1.00000
     50     -72.7249      1.00000
     51     -66.6346      1.00000
     52     -66.5775      1.00000
     53     -66.5563      1.00000
     54     -66.3090      1.00000
     55     -66.2938      1.00000
     56     -66.2448      1.00000
     57     -66.1441      1.00000
     58     -66.1186      1.00000
     59     -66.1164      1.00000
     60     -66.0663      1.00000
     61     -66.0542      1.00000
     62     -66.0176      1.00000
     63     -65.9740      1.00000
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    386      -1.1635      0.29670
    387       3.1808      0.00000
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    390       4.0962      0.00000
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    478       8.4707      0.00000
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    518       9.7801      0.00000
    519       9.8540      0.00000
    520       9.8637      0.00000
 Fermi energy:        -1.1818533219

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9741      1.00000
      2    -140.6664      1.00000
      3    -139.5134      1.00000
      4    -138.0219      1.00000
      5    -137.6331      1.00000
      6    -136.7386      1.00000
      7    -136.6807      1.00000
      8    -136.5835      1.00000
      9    -117.7013      1.00000
     10    -106.8618      1.00000
     11    -106.5541      1.00000
     12    -106.3810      1.00000
     13    -106.3342      1.00000
     14    -106.2167      1.00000
     15    -106.1943      1.00000
     16    -106.1943      1.00000
     17    -106.0792      1.00000
     18    -106.0130      1.00000
     19    -105.3753      1.00000
     20    -105.2714      1.00000
     21    -105.1199      1.00000
     22    -104.8082      1.00000
     23    -104.7341      1.00000
     24     -95.2104      1.00000
     25     -95.1959      1.00000
     26     -95.1736      1.00000
     27     -94.9066      1.00000
     28     -94.8824      1.00000
     29     -94.8686      1.00000
     30     -93.7779      1.00000
     31     -93.7569      1.00000
     32     -93.6297      1.00000
     33     -92.3077      1.00000
     34     -92.2006      1.00000
     35     -92.1968      1.00000
     36     -91.9297      1.00000
     37     -91.8138      1.00000
     38     -91.7937      1.00000
     39     -90.9669      1.00000
     40     -90.9527      1.00000
     41     -90.9409      1.00000
     42     -90.9126      1.00000
     43     -90.8968      1.00000
     44     -90.8772      1.00000
     45     -90.8302      1.00000
     46     -90.7977      1.00000
     47     -90.7670      1.00000
     48     -74.1497      1.00000
     49     -73.5206      1.00000
     50     -73.0387      1.00000
     51     -66.6346      1.00000
     52     -66.5775      1.00000
     53     -66.5563      1.00000
     54     -66.3090      1.00000
     55     -66.2938      1.00000
     56     -66.2448      1.00000
     57     -66.1441      1.00000
     58     -66.1186      1.00000
     59     -66.1163      1.00000
     60     -66.0664      1.00000
     61     -66.0541      1.00000
     62     -66.0175      1.00000
     63     -65.9740      1.00000
     64     -65.9652      1.00000
     65     -65.9622      1.00000
     66     -65.9567      1.00000
     67     -65.9310      1.00000
     68     -65.9255      1.00000
     69     -65.9000      1.00000
     70     -65.8737      1.00000
     71     -65.8735      1.00000
     72     -65.8334      1.00000
     73     -65.8195      1.00000
     74     -65.7749      1.00000
     75     -65.7691      1.00000
     76     -65.7625      1.00000
     77     -65.6858      1.00000
     78     -65.1294      1.00000
     79     -65.1039      1.00000
     80     -65.0763      1.00000
     81     -65.0488      1.00000
     82     -65.0130      1.00000
     83     -64.9376      1.00000
     84     -64.8939      1.00000
     85     -64.8449      1.00000
     86     -64.8030      1.00000
     87     -64.5622      1.00000
     88     -64.5461      1.00000
     89     -64.5040      1.00000
     90     -64.5015      1.00000
     91     -64.4636      1.00000
     92     -64.4183      1.00000
     93     -26.0307      1.00000
     94     -25.8897      1.00000
     95     -25.5425      1.00000
     96     -25.1269      1.00000
     97     -24.9321      1.00000
     98     -24.9259      1.00000
     99     -24.8919      1.00000
    100     -24.8135      1.00000
    101     -24.6252      1.00000
    102     -24.4940      1.00000
    103     -24.1489      1.00000
    104     -24.0989      1.00000
    105     -23.8201      1.00000
    106     -23.7864      1.00000
    107     -23.7329      1.00000
    108     -23.4113      1.00000
    109     -23.2647      1.00000
    110     -23.2251      1.00000
    111     -23.1400      1.00000
    112     -23.0904      1.00000
    113     -23.0137      1.00000
    114     -23.0084      1.00000
    115     -22.9747      1.00000
    116     -22.9240      1.00000
    117     -22.8940      1.00000
    118     -22.7091      1.00000
    119     -22.6856      1.00000
    120     -22.6471      1.00000
    121     -22.5907      1.00000
    122     -22.4918      1.00000
    123     -22.3937      1.00000
    124     -22.3466      1.00000
    125     -22.3266      1.00000
    126     -22.1890      1.00000
    127     -22.1449      1.00000
    128     -22.1404      1.00000
    129     -22.0641      1.00000
    130     -22.0484      1.00000
    131     -22.0059      1.00000
    132     -21.9478      1.00000
    133     -21.9368      1.00000
    134     -21.9046      1.00000
    135     -21.7456      1.00000
    136     -21.7392      1.00000
    137     -21.6802      1.00000
    138     -21.4714      1.00000
    139     -21.4101      1.00000
    140     -21.3841      1.00000
    141     -21.2454      1.00000
    142     -21.2084      1.00000
    143     -21.0746      1.00000
    144     -20.8947      1.00000
    145     -20.8174      1.00000
    146     -20.7994      1.00000
    147     -20.6953      1.00000
    148     -20.6077      1.00000
    149     -20.4262      1.00000
    150     -20.4000      1.00000
    151     -20.2850      1.00000
    152     -19.9764      1.00000
    153     -19.8164      1.00000
    154     -19.7311      1.00000
    155     -19.4973      1.00000
    156     -19.3399      1.00000
    157     -19.2997      1.00000
    158     -19.2644      1.00000
    159     -19.1922      1.00000
    160     -19.0408      1.00000
    161     -18.9965      1.00000
    162     -18.9293      1.00000
    163     -18.8458      1.00000
    164     -18.7534      1.00000
    165     -14.4366      1.00000
    166     -14.3212      1.00000
    167     -13.7404      1.00000
    168     -13.0667      1.00000
    169     -12.9008      1.00000
    170     -12.7471      1.00000
    171     -12.6047      1.00000
    172     -12.4897      1.00000
    173     -12.1692      1.00000
    174     -12.0332      1.00000
    175     -11.5735      1.00000
    176     -11.3551      1.00000
    177     -11.3286      1.00000
    178     -11.0019      1.00000
    179     -10.9194      1.00000
    180     -10.7996      1.00000
    181     -10.7354      1.00000
    182     -10.5055      1.00000
    183     -10.4598      1.00000
    184     -10.3742      1.00000
    185     -10.2857      1.00000
    186     -10.2045      1.00000
    187     -10.1153      1.00000
    188     -10.0610      1.00000
    189      -9.9843      1.00000
    190      -9.9482      1.00000
    191      -9.7505      1.00000
    192      -9.6818      1.00000
    193      -9.5553      1.00000
    194      -9.5032      1.00000
    195      -9.4222      1.00000
    196      -9.3468      1.00000
    197      -9.2532      1.00000
    198      -9.1881      1.00000
    199      -9.0461      1.00000
    200      -8.9911      1.00000
    201      -8.9643      1.00000
    202      -8.9162      1.00000
    203      -8.8546      1.00000
    204      -8.8152      1.00000
    205      -8.7933      1.00000
    206      -8.6814      1.00000
    207      -8.6715      1.00000
    208      -8.6434      1.00000
    209      -8.4891      1.00000
    210      -8.4781      1.00000
    211      -8.4389      1.00000
    212      -8.4336      1.00000
    213      -8.2513      1.00000
    214      -8.1828      1.00000
    215      -8.1035      1.00000
    216      -7.9609      1.00000
    217      -7.9059      1.00000
    218      -7.8927      1.00000
    219      -7.8776      1.00000
    220      -7.7933      1.00000
    221      -7.7279      1.00000
    222      -7.6857      1.00000
    223      -7.6454      1.00000
    224      -7.6149      1.00000
    225      -7.5687      1.00000
    226      -7.5554      1.00000
    227      -7.4954      1.00000
    228      -7.4428      1.00000
    229      -7.3863      1.00000
    230      -7.2974      1.00000
    231      -7.2384      1.00000
    232      -7.1568      1.00000
    233      -7.1190      1.00000
    234      -7.0854      1.00000
    235      -7.0260      1.00000
    236      -6.8922      1.00000
    237      -6.8837      1.00000
    238      -6.7846      1.00000
    239      -6.7120      1.00000
    240      -6.6538      1.00000
    241      -6.6110      1.00000
    242      -6.5298      1.00000
    243      -6.5033      1.00000
    244      -6.4338      1.00000
    245      -6.4199      1.00000
    246      -6.4014      1.00000
    247      -6.3753      1.00000
    248      -6.3059      1.00000
    249      -6.2595      1.00000
    250      -6.2358      1.00000
    251      -6.1985      1.00000
    252      -6.1837      1.00000
    253      -6.1521      1.00000
    254      -6.1095      1.00000
    255      -6.1018      1.00000
    256      -6.0859      1.00000
    257      -6.0592      1.00000
    258      -6.0356      1.00000
    259      -5.9547      1.00000
    260      -5.9491      1.00000
    261      -5.8850      1.00000
    262      -5.8564      1.00000
    263      -5.8503      1.00000
    264      -5.8287      1.00000
    265      -5.8056      1.00000
    266      -5.7959      1.00000
    267      -5.7641      1.00000
    268      -5.7197      1.00000
    269      -5.6935      1.00000
    270      -5.6843      1.00000
    271      -5.6686      1.00000
    272      -5.6493      1.00000
    273      -5.6339      1.00000
    274      -5.5948      1.00000
    275      -5.5500      1.00000
    276      -5.5277      1.00000
    277      -5.5051      1.00000
    278      -5.4971      1.00000
    279      -5.4508      1.00000
    280      -5.4290      1.00000
    281      -5.4028      1.00000
    282      -5.3868      1.00000
    283      -5.3516      1.00000
    284      -5.3384      1.00000
    285      -5.3154      1.00000
    286      -5.2885      1.00000
    287      -5.2669      1.00000
    288      -5.2543      1.00000
    289      -5.2110      1.00000
    290      -5.2029      1.00000
    291      -5.1921      1.00000
    292      -5.1227      1.00000
    293      -5.1039      1.00000
    294      -5.0560      1.00000
    295      -4.9916      1.00000
    296      -4.9815      1.00000
    297      -4.9506      1.00000
    298      -4.8927      1.00000
    299      -4.8510      1.00000
    300      -4.8364      1.00000
    301      -4.7896      1.00000
    302      -4.7757      1.00000
    303      -4.7050      1.00000
    304      -4.6630      1.00000
    305      -4.6010      1.00000
    306      -4.5957      1.00000
    307      -4.5411      1.00000
    308      -4.5135      1.00000
    309      -4.4641      1.00000
    310      -4.4595      1.00000
    311      -4.4162      1.00000
    312      -4.4110      1.00000
    313      -4.3483      1.00000
    314      -4.3239      1.00000
    315      -4.3007      1.00000
    316      -4.2829      1.00000
    317      -4.2633      1.00000
    318      -4.2401      1.00000
    319      -4.2029      1.00000
    320      -4.1670      1.00000
    321      -4.1548      1.00000
    322      -4.1010      1.00000
    323      -4.0866      1.00000
    324      -4.0608      1.00000
    325      -4.0103      1.00000
    326      -4.0019      1.00000
    327      -3.9648      1.00000
    328      -3.9630      1.00000
    329      -3.9075      1.00000
    330      -3.8522      1.00000
    331      -3.8426      1.00000
    332      -3.8160      1.00000
    333      -3.7991      1.00000
    334      -3.7583      1.00000
    335      -3.7153      1.00000
    336      -3.6695      1.00000
    337      -3.6636      1.00000
    338      -3.6435      1.00000
    339      -3.5943      1.00000
    340      -3.5840      1.00000
    341      -3.5239      1.00000
    342      -3.5107      1.00000
    343      -3.4713      1.00000
    344      -3.4198      1.00000
    345      -3.3930      1.00000
    346      -3.3719      1.00000
    347      -3.3301      1.00000
    348      -3.3032      1.00000
    349      -3.2700      1.00000
    350      -3.2465      1.00000
    351      -3.2245      1.00000
    352      -3.1929      1.00000
    353      -3.1636      1.00000
    354      -3.1170      1.00000
    355      -3.0940      1.00000
    356      -3.0854      1.00000
    357      -3.0500      1.00000
    358      -2.9723      1.00000
    359      -2.9421      1.00000
    360      -2.8942      1.00000
    361      -2.8770      1.00000
    362      -2.8580      1.00000
    363      -2.8466      1.00000
    364      -2.7661      1.00000
    365      -2.7442      1.00000
    366      -2.7124      1.00000
    367      -2.6519      1.00000
    368      -2.6321      1.00000
    369      -2.5644      1.00000
    370      -2.5319      1.00000
    371      -2.4852      1.00000
    372      -2.4714      1.00000
    373      -2.4293      1.00000
    374      -2.3763      1.00000
    375      -2.1709      1.00000
    376      -2.0855      1.00000
    377      -2.0481      1.00000
    378      -1.9440      1.00000
    379      -1.8806      1.00000
    380      -1.8259      1.00000
    381      -1.7672      1.00000
    382      -1.7568      1.00000
    383      -1.6930      1.00000
    384      -1.6543      1.00000
    385      -1.4882      1.00000
    386      -1.2005      0.70330
    387       3.1355      0.00000
    388       3.2086      0.00000
    389       3.5055      0.00000
    390       4.0292      0.00000
    391       4.3494      0.00000
    392       4.5565      0.00000
    393       4.7383      0.00000
    394       4.8084      0.00000
    395       5.0378      0.00000
    396       5.1431      0.00000
    397       5.1936      0.00000
    398       5.2791      0.00000
    399       5.3974      0.00000
    400       5.4883      0.00000
    401       5.5795      0.00000
    402       5.6234      0.00000
    403       5.6336      0.00000
    404       5.6977      0.00000
    405       5.7899      0.00000
    406       5.8216      0.00000
    407       5.8793      0.00000
    408       5.9864      0.00000
    409       6.0007      0.00000
    410       6.0321      0.00000
    411       6.0752      0.00000
    412       6.1122      0.00000
    413       6.1354      0.00000
    414       6.1827      0.00000
    415       6.2819      0.00000
    416       6.3162      0.00000
    417       6.3191      0.00000
    418       6.3822      0.00000
    419       6.4511      0.00000
    420       6.4736      0.00000
    421       6.4814      0.00000
    422       6.5770      0.00000
    423       6.6063      0.00000
    424       6.6790      0.00000
    425       6.7316      0.00000
    426       6.8135      0.00000
    427       6.8647      0.00000
    428       6.9389      0.00000
    429       6.9877      0.00000
    430       7.0152      0.00000
    431       7.0196      0.00000
    432       7.0434      0.00000
    433       7.1064      0.00000
    434       7.1193      0.00000
    435       7.1304      0.00000
    436       7.1639      0.00000
    437       7.2025      0.00000
    438       7.2192      0.00000
    439       7.2989      0.00000
    440       7.3157      0.00000
    441       7.3598      0.00000
    442       7.3944      0.00000
    443       7.4451      0.00000
    444       7.4601      0.00000
    445       7.4807      0.00000
    446       7.4976      0.00000
    447       7.5529      0.00000
    448       7.5607      0.00000
    449       7.5944      0.00000
    450       7.6249      0.00000
    451       7.6506      0.00000
    452       7.7004      0.00000
    453       7.7238      0.00000
    454       7.7439      0.00000
    455       7.7928      0.00000
    456       7.7992      0.00000
    457       7.8582      0.00000
    458       7.8782      0.00000
    459       7.9147      0.00000
    460       7.9354      0.00000
    461       8.0040      0.00000
    462       8.0332      0.00000
    463       8.0540      0.00000
    464       8.0692      0.00000
    465       8.1009      0.00000
    466       8.1212      0.00000
    467       8.1473      0.00000
    468       8.1733      0.00000
    469       8.1962      0.00000
    470       8.2222      0.00000
    471       8.2474      0.00000
    472       8.2898      0.00000
    473       8.3049      0.00000
    474       8.3400      0.00000
    475       8.4007      0.00000
    476       8.4085      0.00000
    477       8.4554      0.00000
    478       8.4732      0.00000
    479       8.4845      0.00000
    480       8.5344      0.00000
    481       8.5778      0.00000
    482       8.5983      0.00000
    483       8.6151      0.00000
    484       8.6340      0.00000
    485       8.6822      0.00000
    486       8.7295      0.00000
    487       8.7546      0.00000
    488       8.8040      0.00000
    489       8.8444      0.00000
    490       8.8591      0.00000
    491       8.8910      0.00000
    492       8.9406      0.00000
    493       8.9457      0.00000
    494       8.9585      0.00000
    495       8.9923      0.00000
    496       9.0570      0.00000
    497       9.0754      0.00000
    498       9.1307      0.00000
    499       9.1349      0.00000
    500       9.1566      0.00000
    501       9.2056      0.00000
    502       9.2221      0.00000
    503       9.2431      0.00000
    504       9.2780      0.00000
    505       9.2850      0.00000
    506       9.3384      0.00000
    507       9.3719      0.00000
    508       9.4489      0.00000
    509       9.4654      0.00000
    510       9.5150      0.00000
    511       9.5473      0.00000
    512       9.5605      0.00000
    513       9.6127      0.00000
    514       9.6474      0.00000
    515       9.6761      0.00000
    516       9.6813      0.00000
    517       9.7672      0.00000
    518       9.7800      0.00000
    519       9.8480      0.00000
    520       9.8600      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.739  16.635 -16.651  -0.007  -0.084  -0.120  -0.005  -0.073
 16.635   3.732  -6.568   0.004   0.019   0.019   0.004   0.017
-16.651  -6.568  15.587  -0.007  -0.027  -0.033  -0.006  -0.014
 -0.007   0.004  -0.007 -75.160   0.009   0.001 -65.499   0.012
 -0.084   0.019  -0.027   0.009 -75.172   0.030   0.012 -65.511
 -0.120   0.019  -0.033   0.001   0.030 -75.148  -0.003   0.032
 -0.005   0.004  -0.006 -65.499   0.012  -0.003 -57.133   0.013
 -0.073   0.017  -0.014   0.012 -65.511   0.032   0.013 -57.145
 -0.105   0.017  -0.019  -0.003   0.032 -65.489  -0.005   0.031
 -0.013  -0.003   0.011   7.385  -0.031   0.028   3.997  -0.036
 -0.072  -0.004   0.032  -0.031   7.386  -0.041  -0.036   4.002
 -0.073   0.010   0.012   0.028  -0.041   7.378   0.033  -0.049
 -0.002  -0.018   0.010  -0.070   0.009  -0.005  -0.061   0.010
  0.021   0.014  -0.007  -0.063   0.007   0.009  -0.055   0.008
 -0.010  -0.006   0.006   0.014  -0.077   0.039   0.013  -0.066
  0.052   0.012  -0.006   0.009  -0.110  -0.084   0.010  -0.095
  0.012  -0.003   0.001   0.012  -0.011  -0.107   0.012  -0.008
 -0.027   0.007   0.045   0.059   0.004   0.013   0.052   0.002
  0.021  -0.012  -0.088   0.049   0.007   0.004   0.046   0.005
  0.008  -0.001  -0.014  -0.005   0.066  -0.027  -0.006   0.059
  0.024  -0.020  -0.176   0.004   0.085   0.073   0.002   0.074
 -0.001  -0.004  -0.031  -0.003   0.012   0.073  -0.005   0.009
  0.046   0.023  -0.007  -0.038  -0.014  -0.019  -0.033  -0.015
 -0.052  -0.024   0.042  -0.029  -0.018  -0.014  -0.025  -0.019
 -0.002   0.006   0.012   0.000  -0.049   0.012  -0.002  -0.043
 -0.078  -0.033   0.090  -0.014  -0.058  -0.062  -0.015  -0.048
 -0.007   0.000   0.026  -0.001  -0.016  -0.040  -0.003  -0.015
  0.006  -0.000  -0.019  -0.008   0.035   0.016  -0.008   0.027
  0.012  -0.001  -0.036  -0.026   0.020   0.056  -0.027   0.015
  0.008  -0.001  -0.025  -0.034   0.004   0.027  -0.029  -0.000
  0.001  -0.001  -0.004  -0.015  -0.029   0.013  -0.010  -0.025
 -0.002   0.001  -0.003   0.027   0.048   0.053   0.021   0.030
  0.001   0.002  -0.006   0.030   0.055   0.036   0.025   0.041
 -0.008   0.002   0.023   0.053   0.026  -0.015   0.041   0.020
 -0.008  -0.007  -0.001   0.028  -0.112  -0.074   0.027  -0.103
 -0.019  -0.014  -0.001   0.119  -0.089  -0.157   0.106  -0.076
 -0.014  -0.008  -0.004   0.106   0.012  -0.083   0.100   0.008
 -0.001   0.001  -0.005   0.030   0.094  -0.068   0.030   0.087
  0.007  -0.005   0.011  -0.083  -0.116  -0.177  -0.077  -0.108
  0.001  -0.010   0.011  -0.118  -0.178  -0.087  -0.105  -0.160
  0.015   0.004   0.011  -0.144  -0.084   0.048  -0.138  -0.076
 pseudopotential strength for first ion, spin component:           2
-79.774  16.798 -16.772   0.017  -0.055  -0.104   0.014  -0.050
 16.798   3.729  -6.526  -0.007   0.006   0.012  -0.006   0.006
-16.772  -6.526  15.638   0.013   0.004  -0.013   0.010   0.011
  0.017  -0.007   0.013 -75.620  -0.201   0.032 -65.897  -0.168
 -0.055   0.006   0.004  -0.201 -75.823  -0.353  -0.168 -66.065
 -0.104   0.012  -0.013   0.032  -0.353 -75.823   0.028  -0.292
  0.014  -0.006   0.010 -65.897  -0.168   0.028 -57.477  -0.141
 -0.050   0.006   0.011  -0.168 -66.065  -0.292  -0.141 -57.615
 -0.092   0.011  -0.002   0.028  -0.292 -66.064   0.024  -0.242
  0.020   0.003  -0.002   7.103  -0.113   0.017   3.765  -0.104
 -0.032   0.000   0.014  -0.113   6.975  -0.226  -0.104   3.649
 -0.050   0.011  -0.000   0.017  -0.226   6.967   0.016  -0.211
  0.035  -0.006  -0.008  -0.084   0.012   0.018  -0.071   0.012
 -0.214   0.050  -0.042  -0.064   0.015   0.012  -0.057   0.014
 -0.063   0.015  -0.020   0.000  -0.061   0.055   0.003  -0.054
 -0.374   0.100  -0.106   0.012  -0.077  -0.046   0.012  -0.070
 -0.107   0.030  -0.040   0.003   0.009  -0.089   0.006   0.008
 -0.038  -0.001   0.017   0.076   0.002  -0.016   0.065   0.000
  0.216  -0.028  -0.022   0.048  -0.005   0.002   0.043  -0.006
  0.065  -0.011  -0.012   0.013   0.044  -0.047   0.010   0.041
  0.401  -0.061  -0.076   0.002   0.044   0.025   0.000   0.041
  0.112  -0.020  -0.009   0.012  -0.011   0.049   0.009  -0.009
  0.040   0.011  -0.000  -0.053  -0.013   0.016  -0.048  -0.015
 -0.201  -0.015  -0.043  -0.022   0.002  -0.013  -0.018  -0.001
 -0.058   0.000  -0.007  -0.024  -0.017   0.033  -0.025  -0.014
 -0.392  -0.030  -0.055  -0.013  -0.003   0.005  -0.015   0.001
 -0.110  -0.003  -0.011  -0.028   0.014  -0.008  -0.028   0.011
  0.006  -0.000  -0.016   0.002  -0.012  -0.008   0.001  -0.011
  0.012   0.000  -0.032   0.012  -0.006  -0.021   0.007  -0.005
  0.009   0.000  -0.026   0.009  -0.003  -0.007   0.007  -0.005
  0.002  -0.000  -0.005   0.007   0.004  -0.008   0.007   0.002
 -0.005  -0.000   0.018  -0.007  -0.012  -0.018  -0.006  -0.015
 -0.002   0.001   0.011  -0.009  -0.017  -0.008  -0.006  -0.015
 -0.011   0.000   0.034  -0.016  -0.008   0.005  -0.014  -0.007
 -0.012  -0.006  -0.001   0.024   0.065   0.039   0.018   0.056
 -0.021  -0.013  -0.003   0.038   0.039   0.152   0.023   0.033
 -0.012  -0.011  -0.004  -0.022   0.066   0.044  -0.021   0.052
 -0.002  -0.001   0.004  -0.066  -0.006  -0.039  -0.053  -0.006
  0.003   0.008  -0.011   0.044   0.191   0.107   0.037   0.152
 -0.003   0.002  -0.014   0.008   0.122   0.144   0.011   0.102
  0.012   0.013   0.002   0.089   0.043   0.008   0.074   0.037
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.004  -0.001  -0.001  -0.001   0.001   0.001   0.002  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.002
 -0.003   0.839   0.002  -0.044   0.275   0.228   0.049  -0.295  -0.245  -0.002   0.008   0.006   0.087  -0.097   0.026  -0.155
  0.004   0.002   0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000   0.000   0.002
 -0.001  -0.044   0.000   2.938   0.249  -0.085  -1.008  -0.263   0.090   0.028   0.006  -0.002   0.024  -0.036   0.064   0.038
 -0.001   0.275  -0.000   0.249   3.445   0.885  -0.263  -1.557  -0.949   0.006   0.041   0.024   0.130   0.082   0.023  -0.018
 -0.001   0.228   0.001  -0.085   0.885   3.372   0.090  -0.949  -1.472  -0.002   0.024   0.039   0.050   0.119   0.025   0.085
  0.001   0.049  -0.000  -1.008  -0.263   0.090   1.085   0.276  -0.095  -0.028  -0.007   0.003  -0.026   0.039  -0.070  -0.042
  0.001  -0.295  -0.000  -0.263  -1.557  -0.949   0.276   1.679   1.017  -0.007  -0.043  -0.026  -0.142  -0.090  -0.024   0.021
  0.002  -0.245  -0.001   0.090  -0.949  -1.472  -0.095   1.017   1.582   0.003  -0.026  -0.040  -0.054  -0.130  -0.027  -0.091
 -0.000  -0.002   0.000   0.028   0.006  -0.002  -0.028  -0.007   0.003   0.001   0.000  -0.000   0.001  -0.002   0.003   0.002
 -0.000   0.008  -0.000   0.006   0.041   0.024  -0.007  -0.043  -0.026   0.000   0.001   0.001   0.005   0.003  -0.000  -0.002
  0.000   0.006   0.000  -0.002   0.024   0.039   0.003  -0.026  -0.040  -0.000   0.001   0.001   0.001   0.004   0.001   0.001
  0.000   0.087   0.000   0.024   0.130   0.050  -0.026  -0.142  -0.054   0.001   0.005   0.001   1.939  -0.013  -0.070  -0.141
 -0.001  -0.097   0.000  -0.036   0.082   0.119   0.039  -0.090  -0.130  -0.002   0.003   0.004  -0.013   2.021  -0.015  -0.047
 -0.000   0.026   0.000   0.064   0.023   0.025  -0.070  -0.024  -0.027   0.003  -0.000   0.001  -0.070  -0.015   1.971  -0.120
 -0.002  -0.155   0.002   0.038  -0.018   0.085  -0.042   0.021  -0.091   0.002  -0.002   0.001  -0.141  -0.047  -0.120   1.746
 -0.000  -0.010   0.001   0.074   0.024  -0.093  -0.081  -0.025   0.102   0.003   0.000  -0.004  -0.081  -0.018  -0.067  -0.145
  0.000  -0.004  -0.000  -0.039  -0.040  -0.014   0.042   0.044   0.015  -0.001  -0.001  -0.000  -0.039  -0.006   0.003   0.005
 -0.001   0.024   0.000  -0.000  -0.043  -0.045   0.000   0.047   0.048   0.000  -0.001  -0.001  -0.006  -0.041   0.000   0.007
 -0.000   0.021   0.000  -0.036   0.009   0.020   0.039  -0.010  -0.022  -0.001   0.000   0.001   0.003   0.001  -0.034   0.010
 -0.002   0.097   0.000  -0.043   0.069   0.065   0.046  -0.076  -0.071  -0.001   0.002   0.002   0.004   0.008   0.009  -0.010
 -0.000   0.029   0.000  -0.038   0.041   0.078   0.040  -0.045  -0.085  -0.001   0.001   0.002   0.005   0.006   0.007   0.013
  0.000  -0.001  -0.000  -0.005  -0.005  -0.002   0.005   0.006   0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.003   0.000  -0.000  -0.006  -0.006   0.000   0.006   0.006   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.001
  0.000   0.002   0.000  -0.004   0.001   0.003   0.005  -0.001  -0.003  -0.000   0.000   0.000   0.000   0.000   0.000   0.002
  0.000   0.012   0.000  -0.005   0.009   0.008   0.006  -0.010  -0.009  -0.000   0.000   0.000   0.001   0.001   0.002   0.004
  0.000   0.004   0.000  -0.004   0.005   0.010   0.005  -0.006  -0.011  -0.000   0.000   0.000   0.001   0.000   0.000   0.003
 -0.001   0.009   0.000  -0.010  -0.008  -0.005   0.008   0.006   0.006  -0.000  -0.000  -0.000   0.003   0.001   0.001  -0.002
 -0.003   0.017   0.000  -0.034  -0.014  -0.030   0.028   0.015   0.023  -0.001  -0.000  -0.001   0.004   0.003   0.001   0.000
 -0.002   0.013   0.000  -0.006  -0.016  -0.016   0.007   0.011   0.015  -0.000  -0.000  -0.000   0.000   0.002   0.001  -0.001
 -0.000   0.008   0.000   0.015   0.013   0.033  -0.011  -0.013  -0.029   0.000   0.000   0.001   0.003  -0.001   0.005  -0.000
  0.001  -0.021  -0.000  -0.015  -0.079  -0.053   0.013   0.069   0.054  -0.000  -0.002  -0.001  -0.004  -0.004   0.002  -0.009
  0.000  -0.029  -0.000   0.010  -0.056  -0.072  -0.008   0.054   0.065   0.000  -0.001  -0.002  -0.003  -0.004  -0.003  -0.007
  0.002  -0.025  -0.000  -0.018  -0.017  -0.014   0.014   0.016   0.013  -0.000  -0.000  -0.000  -0.003   0.001  -0.003  -0.006
 -0.000   0.000   0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.001   0.001   0.000  -0.005  -0.001  -0.004   0.001   0.001   0.002  -0.000  -0.000  -0.000  -0.001  -0.001   0.000   0.000
 -0.000   0.001   0.000  -0.001  -0.004  -0.002   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.000   0.000   0.003   0.000   0.005  -0.001  -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001   0.001
  0.000  -0.001  -0.000  -0.001  -0.010  -0.004   0.001   0.005   0.004  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.002
  0.000  -0.002  -0.000   0.002  -0.005  -0.008  -0.000   0.004   0.004   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.002
  0.000  -0.001  -0.000  -0.002  -0.001  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001  -0.056   0.001   0.048  -0.031  -0.046  -0.053   0.033   0.049   0.001  -0.001  -0.002   0.078   0.010   0.059   0.115
 -0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001
  0.001   0.048  -0.000  -0.031   0.027   0.032   0.032  -0.031  -0.037  -0.002   0.001   0.001  -0.049  -0.008  -0.039  -0.066
  0.000  -0.031   0.000   0.027  -0.036  -0.038  -0.031   0.030   0.035   0.001  -0.002  -0.002   0.048   0.015   0.041   0.086
 -0.000  -0.046   0.000   0.032  -0.038  -0.049  -0.037   0.035   0.046   0.001  -0.002  -0.003   0.063   0.012   0.049   0.105
 -0.001  -0.053   0.000   0.032  -0.031  -0.037  -0.032   0.035   0.043   0.001  -0.001  -0.001   0.054   0.009   0.043   0.072
 -0.000   0.033  -0.000  -0.031   0.030   0.035   0.035  -0.023  -0.031  -0.001   0.001   0.001  -0.052  -0.017  -0.044  -0.093
  0.000   0.049  -0.000  -0.037   0.035   0.046   0.043  -0.031  -0.041  -0.001   0.001   0.002  -0.068  -0.013  -0.053  -0.113
  0.000   0.001  -0.000  -0.002   0.001   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.001  -0.002
  0.000  -0.001   0.000   0.001  -0.002  -0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001   0.003
  0.000  -0.002   0.000   0.001  -0.002  -0.003  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.002   0.000   0.002   0.004
  0.000   0.078  -0.000  -0.049   0.048   0.063   0.054  -0.052  -0.068  -0.002   0.001   0.002  -0.092  -0.018  -0.071  -0.148
  0.000   0.010  -0.000  -0.008   0.015   0.012   0.009  -0.017  -0.013  -0.000   0.001   0.000  -0.018  -0.005  -0.015  -0.032
  0.000   0.059  -0.000  -0.039   0.041   0.049   0.043  -0.044  -0.053  -0.001   0.001   0.002  -0.071  -0.015  -0.056  -0.117
  0.000   0.115  -0.001  -0.066   0.086   0.105   0.072  -0.093  -0.113  -0.002   0.003   0.004  -0.148  -0.032  -0.117  -0.248
  0.000   0.067  -0.000  -0.045   0.050   0.053   0.049  -0.054  -0.057  -0.002   0.002   0.002  -0.081  -0.017  -0.064  -0.133
  0.000  -0.007   0.000   0.005  -0.004  -0.005  -0.005   0.004   0.005   0.000  -0.000  -0.000   0.013   0.002   0.007   0.017
  0.001  -0.002   0.000   0.002  -0.001  -0.001  -0.002   0.001   0.001   0.000  -0.000  -0.000   0.002   0.004   0.002   0.006
  0.000  -0.006   0.000   0.005  -0.004  -0.004  -0.005   0.004   0.004   0.000  -0.000  -0.000   0.008   0.002   0.011   0.015
  0.002  -0.014   0.000   0.010  -0.008  -0.010  -0.011   0.008   0.010   0.000  -0.000  -0.000   0.018   0.006   0.015   0.036
  0.001  -0.007   0.000   0.005  -0.004  -0.005  -0.005   0.004   0.005   0.000  -0.000  -0.000   0.010   0.003   0.007   0.017
 -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001  -0.001   0.000   0.001  -0.000  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001   0.000   0.001   0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001   0.001
 -0.000   0.001   0.000   0.002  -0.000   0.002   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.002
 -0.000   0.000   0.000   0.004   0.001   0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.002  -0.000  -0.001  -0.003
  0.000   0.001   0.000   0.002   0.003   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001  -0.002  -0.001
  0.000   0.000   0.000  -0.001   0.002  -0.003   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.002  -0.001
 -0.001   0.001  -0.000  -0.002   0.006   0.002   0.002   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.003  -0.006
 -0.001   0.003  -0.000  -0.004   0.003   0.007   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.004   0.000  -0.003  -0.009
 -0.001  -0.001  -0.000  -0.002  -0.000   0.002   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.003  -0.000   0.002  -0.001
 -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.001   0.001   0.003  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.001   0.004   0.002   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.003   0.003   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0063: real time      0.0063
    FORNL :  cpu time      0.2825: real time      0.2835
    STRESS:  cpu time      2.6871: real time      2.6949
    FORCOR:  cpu time      0.3973: real time      0.3990
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1019.74123  1019.74123  1019.74123
  Ewald    -721.45492  -460.05566 -3920.65713  -682.83806  -140.36614 -1727.11203
  Hartree 22430.37374 22590.01002 19593.37026  -727.40970  -167.07108 -1892.53039
  E(xc)   -4576.18209 -4576.61605 -4575.22137    -0.43590     0.40338    -0.54109
  Local  -37123.70189-37539.69923-31087.56741  1410.65070   308.74991  3639.21390
  n-local   460.11766   448.28818   435.12907     8.51292    -2.05656     4.53952
  augment  3752.28042  3752.73507  3753.14328    -0.06565    -1.12336    -6.51802
  Kinetic 14758.87545 14765.70920 14781.97990    -8.63254     1.49320   -17.09499
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04960     0.11276    -0.08216    -0.21822     0.02936    -0.04310
  in kB       0.03540     0.08048    -0.05864    -0.15576     0.02096    -0.03077
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2244.72
      direct lattice vectors                 reciprocal lattice vectors
    13.642599225  0.299808551  0.187565095     0.072412209  0.040902328 -0.000819025
    -6.563059914 11.616517986 -0.125802790    -0.001873737  0.085029740  0.000373191
     0.190590254 -0.057215710 13.993233963    -0.000987458  0.000216185  0.071477442

  length of vectors
    13.647182106 13.342903428 13.994648800     0.083169702  0.085051201  0.071484589


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.452E+03 0.656E+02 0.111E+03   -.460E+03 -.665E+02 -.121E+03   0.825E+01 0.866E+00 0.989E+01
   -.413E+02 0.278E+03 0.243E+03   0.354E+02 -.277E+03 -.241E+03   0.593E+01 -.121E+01 -.194E+01
   -.403E+02 -.244E+03 -.137E+03   0.403E+02 0.255E+03 0.139E+03   -.195E-01 -.114E+02 -.227E+01
   -.184E+03 -.303E+03 0.136E+03   0.183E+03 0.304E+03 -.136E+03   0.916E+00 -.153E+01 0.649E+00
   -.233E+03 0.139E+03 -.107E+04   0.239E+03 -.131E+03 0.110E+04   -.559E+01 -.837E+01 -.337E+02
   -.370E+02 -.295E+03 -.219E+03   0.355E+02 0.295E+03 0.222E+03   0.159E+01 0.457E+00 -.268E+01
   -.285E+03 -.202E+03 0.266E+03   0.287E+03 0.202E+03 -.267E+03   -.179E+01 -.172E+00 0.106E+01
   -.923E+00 0.402E+03 0.354E+03   -.731E+01 -.394E+03 -.342E+03   0.824E+01 -.763E+01 -.117E+02
   0.244E+02 0.341E+03 0.218E+03   -.236E+02 -.339E+03 -.217E+03   -.728E+00 -.171E+01 -.945E+00
   -.194E+03 -.170E+03 0.628E+02   0.195E+03 0.164E+03 -.682E+02   -.646E+00 0.609E+01 0.538E+01
   0.561E+02 0.297E+03 0.147E+03   -.445E+02 -.297E+03 -.148E+03   -.115E+02 -.351E+00 0.110E+01
   -.228E+03 -.841E+02 -.258E+03   0.234E+03 0.762E+02 0.258E+03   -.632E+01 0.790E+01 -.721E-01
   0.187E+02 -.254E+03 -.134E+03   -.231E+02 0.253E+03 0.133E+03   0.432E+01 0.121E+01 0.483E+00
   0.251E+03 -.292E+02 0.273E+03   -.252E+03 0.311E+02 -.266E+03   0.696E+00 -.198E+01 -.707E+01
   -.281E+03 -.134E+03 0.178E+03   0.281E+03 0.133E+03 -.186E+03   0.480E+00 0.575E+00 0.864E+01
   0.534E+01 0.384E+03 0.305E+03   -.147E+01 -.387E+03 -.312E+03   -.386E+01 0.366E+01 0.658E+01
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 -----------------------------------------------------------------------------------------------
   -.201E+02 -.822E+01 -.181E+02   0.281E-12 -.103E-11 -.126E-11   0.204E+02 0.750E+01 0.178E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.31880      4.00216      5.38200        -0.010083     -0.002295      0.012473
     -1.12260      5.13395      7.60020         0.016442     -0.004119      0.000631
     12.04588      3.00536      1.46888         0.027597      0.006299      0.006776
      3.26497      7.74346      7.91944        -0.007165      0.013410      0.008125
      4.58846      3.98180      8.22103        -0.008602      0.009259     -0.010352
     -1.13932     10.33845     10.68397         0.090156     -0.005003      0.027033
      8.46003      6.74454      3.19572         0.012173     -0.036922      0.028349
      8.35498      1.60970      3.29244         0.004338      0.011726      0.030870
      8.71559      9.10624     12.79825         0.006136      0.019414      0.025157
     -3.53343     11.39890     12.58494        -0.041197     -0.017749      0.013127
      5.62392      8.84026     12.66626        -0.002895      0.022502     -0.004732
     -5.08862      9.09836      1.66115         0.002150     -0.009429      0.002218
      1.57177      2.89945      1.30073        -0.014144      0.004727     -0.000053
     12.30606      2.85425     12.46526         0.003993      0.012765     -0.006982
      9.86501      4.26976      3.37702        -0.018632     -0.012435      0.005808
      5.27559      1.70311      3.17565         0.016682     -0.009705     -0.002879
      1.65260      5.13091     10.99657         0.007825      0.015674      0.009288
      8.72001      1.36664      6.21887         0.005091      0.009831      0.011565
     -1.08465     10.46578      7.64065         0.006991     -0.023499     -0.017193
      5.47940      6.81454      3.27122        -0.022387      0.011978      0.010674
      1.87609     10.50128     10.94657        -0.003910     -0.003464      0.004783
     -2.60656      7.80615     10.57917         0.001720      0.011032      0.004458
      8.66445      6.57794      6.35669        -0.014295      0.000782     -0.007407
     -1.37011      5.04979     10.75085         0.034180     -0.055876      0.003435
      5.57744      1.59118      6.41210         0.005914     -0.004537     -0.012258
      5.69935      6.44185      6.52734         0.018889     -0.008338      0.001851
     -2.65317      7.72686      7.42752         0.004772      0.028364     -0.014892
      3.61940      4.32188      2.79968        -0.005747     -0.013655      0.014432
      3.25273      7.74103     11.11461        -0.000754     -0.025268      0.014634
     10.25317      4.11178      6.47766        -0.014918      0.009538      0.004680
      2.97215      0.26392      1.83409         0.016279     -0.014713     -0.002830
      1.80801      5.23903      7.76875        -0.000692      0.026281     -0.003860
      2.06130     10.40347      7.76180         0.009151      0.010951     -0.023446
      1.87085      2.45845     12.18797        -0.018907      0.008904     -0.005748
      5.33529      9.37960      1.72723         0.001608      0.005159      0.013282
      4.29170     11.65894     12.32472         0.028107      0.048485     -0.001884
     10.64491      0.40851      1.46578         0.017085      0.029076     -0.005738
     11.89857      1.25188      1.44655        -0.017024     -0.017906     -0.003833
     -1.14527      8.71243     10.46994        -0.003261      0.015808     -0.006269
     -0.01774      5.26002     11.43340        -0.020607      0.000420     -0.005462
     -1.61144      6.56720      7.03454         0.001049      0.002991     -0.009825
      2.14427      6.70153      7.31314         0.001374     -0.008586      0.004461
      7.05764      1.81477      6.66501         0.026034      0.008538      0.005211
      5.11016     10.42429     12.07061         0.015046     -0.031460     -0.004678
      6.76488      9.83313      1.76559        -0.007842     -0.000083     -0.001573
     -4.98145     10.43935     12.65515         0.014450      0.007878      0.009201
      8.51674      3.17812      3.49541        -0.005857     -0.006088     -0.000571
      5.38955      4.90635      6.77263        -0.004714     -0.009340      0.010598
      4.70308      3.24807      2.54896        -0.017367      0.029754     -0.002962
      2.45609      8.94686     11.53788        -0.011569      0.010266      0.018209
      0.63763     10.09562      7.35262         0.013126     -0.003395      0.001154
      9.34273      5.13939      7.15638         0.023259     -0.008755     -0.000831
      0.35736      2.33285     12.00549        -0.028834     -0.015788     -0.016144
      2.08909      1.47837      2.14776        -0.012721      0.008528      0.002427
      6.97704      6.54249      2.55015        -0.005563     -0.005949     -0.017354
     11.11717      3.36858      2.66619        -0.006771     -0.007419     -0.004797
     -2.25437     10.72095     11.73577         0.000526     -0.011089     -0.004988
     -1.90329      3.65912     11.02418         0.009017      0.007961      0.000876
     -1.98905      3.89153      7.04857         0.011016     -0.003194     -0.011395
      4.71085      7.23865      7.43353         0.029635     -0.003340      0.009190
      5.14773      0.15473      6.58812         0.001897     -0.012750      0.001289
      4.67253      7.76924     11.62061         0.003240     -0.002246      0.003571
      4.91836      8.44221      2.84073         0.003855      0.009300     -0.006222
      4.23024      0.39783      2.71382        -0.007932      0.001523      0.006127
     -3.85574      7.57405      6.51360         0.018308      0.008025     -0.005436
      2.37118      3.61501     11.30216         0.002022     -0.014388     -0.010085
      2.51390      4.29827      1.76840        -0.000509     -0.009375     -0.011439
      2.97171     11.69025     11.60641        -0.013830      0.000022     -0.001478
      8.83730      8.30388      3.12437        -0.007534      0.014947     -0.007094
      2.63343     11.63110      7.10368        -0.006253     -0.011404      0.020929
      2.91490      4.29353      7.30773         0.022975     -0.016530      0.002402
     -3.95530      8.29450     11.45562         0.007714     -0.002444     -0.012972
      9.41598      1.01211      2.08281         0.003152      0.001198     -0.006106
     -0.08581      3.05219      1.54215        -0.011646     -0.003216      0.013665
      0.28255     10.84290     11.25559        -0.087324     -0.016471     -0.012665
     -2.33228      6.12933     11.11124        -0.021782      0.029790      0.003652
      0.45017      4.89802      7.10165        -0.002635      0.008621     -0.002091
      2.94819      9.17655      7.26509         0.006940      0.021732      0.010515
      4.77882      2.50064      7.40425        -0.009645      0.005555      0.020597
      7.24729      8.50580     12.51214        -0.001737     -0.006811     -0.005941
      4.39912     10.67962      2.05766         0.012056     -0.023369      0.008942
      2.58186      1.20503     11.75899         0.015452     -0.017844     -0.002089
      9.55907      5.75247      2.58276        -0.021314      0.024365     -0.012318
      7.05000      6.79855      7.08053        -0.012654     -0.003231      0.005975
      6.87812      1.24113      2.82271        -0.012074     -0.004273     -0.003609
     -1.94125      9.02549      7.12455        -0.004805     -0.013605     -0.003647
      2.57520      6.46877     11.56620        -0.010626     -0.024803      0.003701
      4.25628      5.70554      2.76721        -0.001050      0.012203      0.003370
     11.63531      1.27899     12.16013        -0.022389     -0.013373      0.003287
     -4.33025     10.61492      2.09124         0.007121      0.000983     -0.000637
      9.75308      2.69905      6.70855         0.001341     -0.002981     -0.002879
     11.75907      3.35840     13.99366         0.010127      0.004032     -0.025074
     -1.37757     11.01056      9.21032         0.001700      0.008074      0.004554
     -1.09394      5.12252      9.19754         0.009314      0.002068     -0.016215
      3.28491      7.71596      9.52392        -0.000503      0.001250     -0.001431
      5.16790      2.11945      5.00176        -0.000771      0.001810     -0.000336
      4.86836      8.89796      0.36067         0.004460      0.003798      0.013202
      3.35768      0.27135      0.35593         0.005316     -0.000144      0.014510
     10.53251      4.46430      5.04879         0.005422      0.004008     -0.004815
      5.38846      6.74282      5.08759        -0.000318      0.011667      0.003236
     -3.05508      7.51735      8.86074        -0.005279      0.001413     -0.017522
      1.66996      5.26154      9.25277        -0.001534      0.010816     -0.004006
      2.97769      4.04800      4.17986        -0.011057     -0.002760     -0.016525
      3.84918     11.60617     13.87453        -0.003063     -0.006582      0.005693
     -4.62772      8.48648      0.11796        -0.001580     -0.008839     -0.002627
      8.81602      0.81751      4.61231        -0.004472      0.003384     -0.015226
      2.27906     10.45386      9.24798         0.001582     -0.005822     -0.014785
      2.20067      2.80254     13.62328        -0.013114      0.004540     -0.007776
      8.28637      6.29219      4.75680        -0.001917     -0.000765     -0.020209
 -----------------------------------------------------------------------------------
    total drift:                                0.255592     -0.721170     -0.329769


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1000.95398679 eV

  energy  without entropy=    -1000.92952451  energy(sigma->0) =    -1000.94175565
 


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


    POTLOK:  cpu time      2.2529: real time      2.2590


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


 stress matrix after NEB project (eV)
      0.04960     -0.21756     -0.04310
     -0.21822      0.11276      0.03084
     -0.04162      0.02936     -0.08216
  FORCES: max atom, RMS     0.094255    0.025507
  FORCE total and by dimension    0.266304    0.090156
  Stress total and by dimension    0.349687    0.218222


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


    WAVPRE:  cpu time      9.0609: real time      9.1641
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      42657.74 KBytes
  max/ min on nodes  :       1663.23        921.98

    ORTHCH:  cpu time      0.1646: real time      0.1649
    POTLOK:  cpu time      2.2246: real time      2.2307
    EDDIAG:  cpu time      0.5158: real time      0.5175
     LOOP+:  cpu time    232.8404: real time    233.5862


--------------------------------------- Ionic step        2  -------------------------------------------




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


    TRIAL :  cpu time      2.7145: real time      2.7223
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7218: real time      2.7295

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.1467763E-01  (-0.1690226E+00)
 number of electron     770.9999811 magnetization      -0.4065902
 augmentation part      163.9617299 magnetization      -0.3631749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64611.91890912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64306301
  PAW double counting   =     84637.40691290   -92072.77435115
  entropy T*S    EENTRO =        -0.02340894
  eigenvalues    EBANDS =    -21654.28220573
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.93930916 eV

  energy without entropy =    -1000.91590023  energy(sigma->0) =    -1000.92760470


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




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


    TRIAL :  cpu time      3.3752: real time      3.3844
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.3767: real time      3.3861

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.1265203E-01  (-0.1265203E-01)
 number of electron     770.9999811 magnetization      -0.4065902
 augmentation part      163.9617299 magnetization      -0.3631749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64611.91890912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64306301
  PAW double counting   =     84637.40691290   -92072.77435115
  entropy T*S    EENTRO =        -0.02341000
  eigenvalues    EBANDS =    -21654.29485670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95196119 eV

  energy without entropy =    -1000.92855119  energy(sigma->0) =    -1000.94025619


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




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


    TRIAL :  cpu time      3.3443: real time      3.3536
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3458: real time      3.3555

 eigenvalue-minimisations  :  3780
 total energy-change (2. order) :-0.4729913E-03  (-0.4729914E-03)
 number of electron     770.9999811 magnetization      -0.4065902
 augmentation part      163.9617299 magnetization      -0.3631749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64611.91890912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64306301
  PAW double counting   =     84637.40691290   -92072.77435115
  entropy T*S    EENTRO =        -0.02340998
  eigenvalues    EBANDS =    -21654.29532971
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95243418 eV

  energy without entropy =    -1000.92902420  energy(sigma->0) =    -1000.94072919


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




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


    TRIAL :  cpu time      3.4448: real time      3.4544
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.4462: real time      3.4562

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.4090399E-04  (-0.4090344E-04)
 number of electron     770.9999811 magnetization      -0.4065902
 augmentation part      163.9617299 magnetization      -0.3631749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64611.91890912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64306301
  PAW double counting   =     84637.40691290   -92072.77435115
  entropy T*S    EENTRO =        -0.02340997
  eigenvalues    EBANDS =    -21654.29537062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95247509 eV

  energy without entropy =    -1000.92906511  energy(sigma->0) =    -1000.94077010


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




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


    TRIAL :  cpu time      3.2661: real time      3.2750
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1414: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time      3.4093: real time      3.4187

 eigenvalue-minimisations  :  3710
 total energy-change (2. order) :-0.5815891E-05  (-0.5816142E-05)
 number of electron     770.9999820 magnetization      -0.4586216
 augmentation part      163.9494343 magnetization      -0.3815788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64611.91890912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64306301
  PAW double counting   =     84637.40691290   -92072.77435115
  entropy T*S    EENTRO =        -0.02340997
  eigenvalues    EBANDS =    -21654.29537643
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95248090 eV

  energy without entropy =    -1000.92907093  energy(sigma->0) =    -1000.94077592


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




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


    POTLOK:  cpu time      0.4371: real time      0.4385
    SETDIJ:  cpu time      1.8180: real time      1.8230
    TRIAL :  cpu time      1.9497: real time      1.9554
    CORREC:  cpu time      3.0673: real time      3.0759
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.4132: real time      7.4345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9861424E-02  (-0.5028263E-02)
 number of electron     770.9999820 magnetization      -0.4291734
 augmentation part      163.9629706 magnetization      -0.3717758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64607.02315911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.63671175
  PAW double counting   =     84627.01662555   -92061.59257589
  entropy T*S    EENTRO =        -0.02402289
  eigenvalues    EBANDS =    -21659.96640167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.94261948 eV

  energy without entropy =    -1000.91859659  energy(sigma->0) =    -1000.93060803


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




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


    POTLOK:  cpu time      0.4164: real time      0.4174
    SETDIJ:  cpu time      1.7801: real time      1.7850
    TRIAL :  cpu time      1.9221: real time      1.9277
    CORREC:  cpu time      3.0714: real time      3.0800
    CHARGE:  cpu time      0.1606: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      7.3513: real time      7.3722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5394870E-02  (-0.1583789E-02)
 number of electron     770.9999820 magnetization      -0.4054653
 augmentation part      163.9597987 magnetization      -0.3633770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64611.71790447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.73762920
  PAW double counting   =     84632.59370970   -92068.39725693
  entropy T*S    EENTRO =        -0.02448348
  eigenvalues    EBANDS =    -21654.14975883
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.94801435 eV

  energy without entropy =    -1000.92353086  energy(sigma->0) =    -1000.93577261


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




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


    POTLOK:  cpu time      0.4516: real time      0.4531
    SETDIJ:  cpu time      1.7668: real time      1.7714
    TRIAL :  cpu time      1.9126: real time      1.9181
    CORREC:  cpu time      3.1088: real time      3.1176
    CHARGE:  cpu time      0.1479: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.3886: real time      7.4099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1599014E-02  (-0.9718401E-04)
 number of electron     770.9999820 magnetization      -0.4062040
 augmentation part      163.9575487 magnetization      -0.3634255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.95811319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71860892
  PAW double counting   =     84634.69029813   -92070.05305051
  entropy T*S    EENTRO =        -0.02446957
  eigenvalues    EBANDS =    -21653.33246310
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.94961336 eV

  energy without entropy =    -1000.92514379  energy(sigma->0) =    -1000.93737858


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




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


    POTLOK:  cpu time      0.4448: real time      0.4459
    SETDIJ:  cpu time      1.7566: real time      1.7614
    TRIAL :  cpu time      1.9037: real time      1.9093
    CORREC:  cpu time      3.0844: real time      3.0931
    CHARGE:  cpu time      0.1448: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      7.3353: real time      7.3561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9509320E-04  (-0.3112418E-03)
 number of electron     770.9999820 magnetization      -0.4077835
 augmentation part      163.9577933 magnetization      -0.3629388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.46593081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70097236
  PAW double counting   =     84634.24103226   -92069.37568140
  entropy T*S    EENTRO =        -0.02443972
  eigenvalues    EBANDS =    -21654.03522117
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.94970846 eV

  energy without entropy =    -1000.92526873  energy(sigma->0) =    -1000.93748860


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




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


    POTLOK:  cpu time      0.4659: real time      0.4670
    SETDIJ:  cpu time      1.7534: real time      1.7582
    TRIAL :  cpu time      1.9217: real time      1.9273
    CORREC:  cpu time      3.0765: real time      3.0852
    CHARGE:  cpu time      0.1458: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.3642: real time      7.3852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3285466E-03  (-0.2294283E-03)
 number of electron     770.9999820 magnetization      -0.4046489
 augmentation part      163.9604136 magnetization      -0.3619428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.15069809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68850063
  PAW double counting   =     84634.31655603   -92069.46662938
  entropy T*S    EENTRO =        -0.02449883
  eigenvalues    EBANDS =    -21654.32291634
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95003700 eV

  energy without entropy =    -1000.92553817  energy(sigma->0) =    -1000.93778759


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




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


    POTLOK:  cpu time      0.4173: real time      0.4186
    SETDIJ:  cpu time      1.7473: real time      1.7519
    TRIAL :  cpu time      1.9091: real time      1.9146
    CORREC:  cpu time      3.0757: real time      3.0845
    CHARGE:  cpu time      0.1408: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time      7.2913: real time      7.3122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2267380E-03  (-0.1946997E-03)
 number of electron     770.9999820 magnetization      -0.4062883
 augmentation part      163.9583170 magnetization      -0.3630877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.81265831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69890039
  PAW double counting   =     84635.41545110   -92070.84370505
  entropy T*S    EENTRO =        -0.02446798
  eigenvalues    EBANDS =    -21653.39334292
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95026374 eV

  energy without entropy =    -1000.92579576  energy(sigma->0) =    -1000.93802975


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




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


    POTLOK:  cpu time      0.4207: real time      0.4217
    SETDIJ:  cpu time      1.7398: real time      1.7447
    TRIAL :  cpu time      1.9131: real time      1.9187
    CORREC:  cpu time      3.0789: real time      3.0875
    CHARGE:  cpu time      0.1400: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.2933: real time      7.3141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1977666E-03  (-0.4444592E-04)
 number of electron     770.9999820 magnetization      -0.4062898
 augmentation part      163.9572929 magnetization      -0.3633562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.35145812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67686316
  PAW double counting   =     84635.27039032   -92070.55297021
  entropy T*S    EENTRO =        -0.02446795
  eigenvalues    EBANDS =    -21653.97840855
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95046151 eV

  energy without entropy =    -1000.92599356  energy(sigma->0) =    -1000.93822753


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




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


    POTLOK:  cpu time      0.4166: real time      0.4176
    SETDIJ:  cpu time      1.7650: real time      1.7699
    TRIAL :  cpu time      1.9224: real time      1.9283
    CORREC:  cpu time      3.0516: real time      3.0602
    CHARGE:  cpu time      0.1398: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.2964: real time      7.3175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4633491E-04  (-0.6177038E-04)
 number of electron     770.9999820 magnetization      -0.4033663
 augmentation part      163.9579714 magnetization      -0.3626734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.20719681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67152871
  PAW double counting   =     84635.09446885   -92070.29417024
  entropy T*S    EENTRO =        -0.02452287
  eigenvalues    EBANDS =    -21654.20026027
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95050784 eV

  energy without entropy =    -1000.92598497  energy(sigma->0) =    -1000.93824641


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




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


    POTLOK:  cpu time      0.4182: real time      0.4196
    SETDIJ:  cpu time      1.7572: real time      1.7617
    TRIAL :  cpu time      1.9613: real time      1.9670
    CORREC:  cpu time      3.0974: real time      3.1062
    CHARGE:  cpu time      0.1430: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      7.3778: real time      7.3994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6328090E-04  (-0.6702483E-04)
 number of electron     770.9999820 magnetization      -0.4055725
 augmentation part      163.9572499 magnetization      -0.3634563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.61308048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68138725
  PAW double counting   =     84635.39352999   -92070.67269307
  entropy T*S    EENTRO =        -0.02448147
  eigenvalues    EBANDS =    -21653.72478182
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95057112 eV

  energy without entropy =    -1000.92608966  energy(sigma->0) =    -1000.93833039


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




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


    POTLOK:  cpu time      0.4169: real time      0.4179
    SETDIJ:  cpu time      1.7736: real time      1.7785
    TRIAL :  cpu time      1.9078: real time      1.9135
    CORREC:  cpu time      3.1722: real time      3.1810
    CHARGE:  cpu time      0.1656: real time      0.1659
    --------------------------------------------
      LOOP:  cpu time      7.4370: real time      7.4583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7753866E-04  (-0.6607801E-04)
 number of electron     770.9999820 magnetization      -0.4071824
 augmentation part      163.9581586 magnetization      -0.3635701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.32030598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67771330
  PAW double counting   =     84634.76503053   -92069.98631087
  entropy T*S    EENTRO =        -0.02445110
  eigenvalues    EBANDS =    -21654.07188404
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95064866 eV

  energy without entropy =    -1000.92619757  energy(sigma->0) =    -1000.93842311


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




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


    POTLOK:  cpu time      0.5006: real time      0.5022
    SETDIJ:  cpu time      1.7443: real time      1.7488
    TRIAL :  cpu time      1.9105: real time      1.9160
    CORREC:  cpu time      3.1512: real time      3.1601
    CHARGE:  cpu time      0.1434: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.4509: real time      7.4725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6064663E-04  (-0.3664568E-04)
 number of electron     770.9999820 magnetization      -0.4050785
 augmentation part      163.9590162 magnetization      -0.3628682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.20346003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67711907
  PAW double counting   =     84634.31895572   -92069.57946496
  entropy T*S    EENTRO =        -0.02449076
  eigenvalues    EBANDS =    -21654.14899788
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95070931 eV

  energy without entropy =    -1000.92621855  energy(sigma->0) =    -1000.93846393


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




--------------------------------------- Iteration      2(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4160: real time      0.4170
    SETDIJ:  cpu time      1.7534: real time      1.7582
    TRIAL :  cpu time      1.9207: real time      1.9262
    CORREC:  cpu time      3.0794: real time      3.0880
    CHARGE:  cpu time      0.1398: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.3101: real time      7.3307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3458351E-04  (-0.1792458E-04)
 number of electron     770.9999820 magnetization      -0.4060109
 augmentation part      163.9588470 magnetization      -0.3631945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.45469354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68121765
  PAW double counting   =     84634.62780017   -92069.94038363
  entropy T*S    EENTRO =        -0.02447321
  eigenvalues    EBANDS =    -21653.84978365
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95074389 eV

  energy without entropy =    -1000.92627068  energy(sigma->0) =    -1000.93850729


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




--------------------------------------- Iteration      2(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4206: real time      0.4216
    SETDIJ:  cpu time      1.7593: real time      1.7641
    TRIAL :  cpu time      2.0199: real time      2.0258
    CORREC:  cpu time      3.1030: real time      3.1117
    CHARGE:  cpu time      0.1418: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      7.4454: real time      7.4666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1676309E-04  (-0.1519916E-04)
 number of electron     770.9999820 magnetization      -0.4054683
 augmentation part      163.9595462 magnetization      -0.3630123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.25807276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67602755
  PAW double counting   =     84634.40872149   -92069.67456266
  entropy T*S    EENTRO =        -0.02448343
  eigenvalues    EBANDS =    -21654.08799094
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95076065 eV

  energy without entropy =    -1000.92627723  energy(sigma->0) =    -1000.93851894


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




--------------------------------------- Iteration      2(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4460: real time      0.4474
    SETDIJ:  cpu time      1.7724: real time      1.7773
    TRIAL :  cpu time      1.9058: real time      1.9112
    CORREC:  cpu time      3.0791: real time      3.0879
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.3443: real time      7.3654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1398579E-04  (-0.6216451E-05)
 number of electron     770.9999820 magnetization      -0.4055440
 augmentation part      163.9598345 magnetization      -0.3630277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.31324045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67657687
  PAW double counting   =     84634.47637044   -92069.76819880
  entropy T*S    EENTRO =        -0.02448200
  eigenvalues    EBANDS =    -21654.00738914
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077464 eV

  energy without entropy =    -1000.92629264  energy(sigma->0) =    -1000.93853364


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




--------------------------------------- Iteration      2(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4315: real time      0.4325
    SETDIJ:  cpu time      1.7526: real time      1.7574
    TRIAL :  cpu time      1.9098: real time      1.9154
    CORREC:  cpu time      3.1128: real time      3.1215
    CHARGE:  cpu time      0.1416: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.3492: real time      7.3701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4438392E-05  (-0.1750763E-05)
 number of electron     770.9999820 magnetization      -0.4058434
 augmentation part      163.9597092 magnetization      -0.3631215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.32431493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67712321
  PAW double counting   =     84634.48788567   -92069.79573787
  entropy T*S    EENTRO =        -0.02447637
  eigenvalues    EBANDS =    -21653.98084304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077908 eV

  energy without entropy =    -1000.92630271  energy(sigma->0) =    -1000.93854090


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




--------------------------------------- Iteration      2(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4176: real time      0.4190
    SETDIJ:  cpu time      1.7946: real time      1.7992
    TRIAL :  cpu time      1.9179: real time      1.9235
    CORREC:  cpu time      3.0963: real time      3.1049
    CHARGE:  cpu time      0.1396: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.3669: real time      7.3879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7251656E-06  (-0.9949562E-06)
 number of electron     770.9999820 magnetization      -0.4056478
 augmentation part      163.9597543 magnetization      -0.3630512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.28483562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67639559
  PAW double counting   =     84634.44465961   -92069.74355058
  entropy T*S    EENTRO =        -0.02448005
  eigenvalues    EBANDS =    -21654.02856231
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077980 eV

  energy without entropy =    -1000.92629976  energy(sigma->0) =    -1000.93853978


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




--------------------------------------- Iteration      2(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4169: real time      0.4181
    SETDIJ:  cpu time      1.8491: real time      1.8541
    TRIAL :  cpu time      1.9513: real time      1.9571
    CORREC:  cpu time      3.1069: real time      3.1156
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.4655: real time      7.4867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5260517E-07  (-0.9330913E-06)
 number of electron     770.9999820 magnetization      -0.4057681
 augmentation part      163.9596976 magnetization      -0.3630880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.31177850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67692443
  PAW double counting   =     84634.47912122   -92069.78286896
  entropy T*S    EENTRO =        -0.02447778
  eigenvalues    EBANDS =    -21653.99728777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077975 eV

  energy without entropy =    -1000.92630197  energy(sigma->0) =    -1000.93854086


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




--------------------------------------- Iteration      2(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4198: real time      0.4208
    SETDIJ:  cpu time      1.8357: real time      1.8407
    TRIAL :  cpu time      1.9012: real time      1.9067
    CORREC:  cpu time      3.0678: real time      3.0765
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.3657: real time      7.3865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1762819E-06  (-0.7164788E-06)
 number of electron     770.9999820 magnetization      -0.4056900
 augmentation part      163.9597085 magnetization      -0.3630590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29552389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67662454
  PAW double counting   =     84634.46267849   -92069.76249587
  entropy T*S    EENTRO =        -0.02447925
  eigenvalues    EBANDS =    -21654.01717529
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077993 eV

  energy without entropy =    -1000.92630067  energy(sigma->0) =    -1000.93854030


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




--------------------------------------- Iteration      2(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4181: real time      0.4195
    SETDIJ:  cpu time      1.7405: real time      1.7453
    TRIAL :  cpu time      1.9003: real time      1.9054
    CORREC:  cpu time      3.0742: real time      3.0830
    CHARGE:  cpu time      0.1425: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.2768: real time      7.2974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2459274E-08  (-0.6829718E-06)
 number of electron     770.9999820 magnetization      -0.4057418
 augmentation part      163.9596809 magnetization      -0.3630744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.30584187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67682179
  PAW double counting   =     84634.47733032   -92069.77868750
  entropy T*S    EENTRO =        -0.02447828
  eigenvalues    EBANDS =    -21654.00551328
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077993 eV

  energy without entropy =    -1000.92630165  energy(sigma->0) =    -1000.93854079


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




--------------------------------------- Iteration      2(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4217: real time      0.4226
    SETDIJ:  cpu time      1.7499: real time      1.7547
    TRIAL :  cpu time      1.9235: real time      1.9290
    CORREC:  cpu time      3.0614: real time      3.0696
    CHARGE:  cpu time      0.1399: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.2973: real time      7.3174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1399894E-06  (-0.5626656E-06)
 number of electron     770.9999820 magnetization      -0.4057102
 augmentation part      163.9596815 magnetization      -0.3630620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29878968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67669188
  PAW double counting   =     84634.47143943   -92069.77098272
  entropy T*S    EENTRO =        -0.02447887
  eigenvalues    EBANDS =    -21654.01425058
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078007 eV

  energy without entropy =    -1000.92630120  energy(sigma->0) =    -1000.93854063


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




--------------------------------------- Iteration      2(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4201: real time      0.4211
    SETDIJ:  cpu time      1.7609: real time      1.7657
    TRIAL :  cpu time      1.9372: real time      1.9429
    CORREC:  cpu time      3.1631: real time      3.1718
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.4334: real time      7.4542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6490154E-07  (-0.5266731E-06)
 number of electron     770.9999820 magnetization      -0.4057325
 augmentation part      163.9596674 magnetization      -0.3630681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.30282011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67676575
  PAW double counting   =     84634.47846425   -92069.77844831
  entropy T*S    EENTRO =        -0.02447845
  eigenvalues    EBANDS =    -21654.00985272
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078013 eV

  energy without entropy =    -1000.92630168  energy(sigma->0) =    -1000.93854091


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




--------------------------------------- Iteration      2(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4515: real time      0.4529
    SETDIJ:  cpu time      1.7702: real time      1.7751
    TRIAL :  cpu time      1.9000: real time      1.9056
    CORREC:  cpu time      3.1024: real time      3.1110
    CHARGE:  cpu time      0.1398: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.3649: real time      7.3860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280569E-06  (-0.4551421E-06)
 number of electron     770.9999820 magnetization      -0.4057208
 augmentation part      163.9596650 magnetization      -0.3630628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29974007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67670686
  PAW double counting   =     84634.47702558   -92069.77614156
  entropy T*S    EENTRO =        -0.02447867
  eigenvalues    EBANDS =    -21654.01374249
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078026 eV

  energy without entropy =    -1000.92630159  energy(sigma->0) =    -1000.93854093


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




--------------------------------------- Iteration      2(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4178: real time      0.4188
    SETDIJ:  cpu time      1.7678: real time      1.7727
    TRIAL :  cpu time      1.9131: real time      1.9187
    CORREC:  cpu time      3.1002: real time      3.1088
    CHARGE:  cpu time      0.1598: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.3598: real time      7.3805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9496580E-07  (-0.4173626E-06)
 number of electron     770.9999820 magnetization      -0.4057300
 augmentation part      163.9596576 magnetization      -0.3630649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.30114580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67672911
  PAW double counting   =     84634.48075012   -92069.77990860
  entropy T*S    EENTRO =        -0.02447850
  eigenvalues    EBANDS =    -21654.01231639
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078036 eV

  energy without entropy =    -1000.92630186  energy(sigma->0) =    -1000.93854111


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




--------------------------------------- Iteration      2(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4551: real time      0.4565
    SETDIJ:  cpu time      1.7547: real time      1.7592
    TRIAL :  cpu time      2.0260: real time      2.0319
    CORREC:  cpu time      3.1620: real time      3.1712
    CHARGE:  cpu time      0.1434: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.5418: real time      7.5638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9802170E-07  (-0.3732711E-06)
 number of electron     770.9999820 magnetization      -0.4057271
 augmentation part      163.9596545 magnetization      -0.3630630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29986925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67670226
  PAW double counting   =     84634.48116080   -92069.77990210
  entropy T*S    EENTRO =        -0.02447855
  eigenvalues    EBANDS =    -21654.01398354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078046 eV

  energy without entropy =    -1000.92630190  energy(sigma->0) =    -1000.93854118


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




--------------------------------------- Iteration      2(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4888: real time      0.4899
    SETDIJ:  cpu time      1.8179: real time      1.8229
    TRIAL :  cpu time      2.0177: real time      2.0235
    CORREC:  cpu time      3.2455: real time      3.2545
    CHARGE:  cpu time      0.1448: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.7159: real time      7.7375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6788468E-07  (-0.3495113E-06)
 number of electron     770.9999820 magnetization      -0.4057305
 augmentation part      163.9596503 magnetization      -0.3630633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.30018824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67670466
  PAW double counting   =     84634.48328888   -92069.78194590
  entropy T*S    EENTRO =        -0.02447849
  eigenvalues    EBANDS =    -21654.01375125
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078052 eV

  energy without entropy =    -1000.92630203  energy(sigma->0) =    -1000.93854128


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




--------------------------------------- Iteration      2(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4589
    SETDIJ:  cpu time      1.7674: real time      1.7723
    TRIAL :  cpu time      1.8990: real time      1.9047
    CORREC:  cpu time      3.0600: real time      3.0685
    CHARGE:  cpu time      0.1406: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.3255: real time      7.3466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6063783E-07  (-0.3293105E-06)
 number of electron     770.9999820 magnetization      -0.4057308
 augmentation part      163.9596476 magnetization      -0.3630626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29973115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67669325
  PAW double counting   =     84634.48436075   -92069.78281322
  entropy T*S    EENTRO =        -0.02447849
  eigenvalues    EBANDS =    -21654.01440160
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078058 eV

  energy without entropy =    -1000.92630210  energy(sigma->0) =    -1000.93854134


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




--------------------------------------- Iteration      2(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4196: real time      0.4206
    SETDIJ:  cpu time      1.7870: real time      1.7919
    TRIAL :  cpu time      1.9110: real time      1.9166
    CORREC:  cpu time      3.0665: real time      3.0750
    CHARGE:  cpu time      0.1411: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time      7.3260: real time      7.3468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4839967E-07  (-0.3159339E-06)
 number of electron     770.9999820 magnetization      -0.4057324
 augmentation part      163.9596451 magnetization      -0.3630623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29968854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67668995
  PAW double counting   =     84634.48580594   -92069.78415663
  entropy T*S    EENTRO =        -0.02447846
  eigenvalues    EBANDS =    -21654.01454274
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078063 eV

  energy without entropy =    -1000.92630218  energy(sigma->0) =    -1000.93854140


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




--------------------------------------- Iteration      2(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4252: real time      0.4266
    SETDIJ:  cpu time      1.7879: real time      1.7924
    TRIAL :  cpu time      1.9281: real time      1.9337
    CORREC:  cpu time      3.1528: real time      3.1617
    CHARGE:  cpu time      0.1420: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.4370: real time      7.4583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4129834E-07  (-0.3032737E-06)
 number of electron     770.9999820 magnetization      -0.4057334
 augmentation part      163.9596432 magnetization      -0.3630619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29949869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67668454
  PAW double counting   =     84634.48697926   -92069.78521685
  entropy T*S    EENTRO =        -0.02447844
  eigenvalues    EBANDS =    -21654.01484036
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078067 eV

  energy without entropy =    -1000.92630224  energy(sigma->0) =    -1000.93854146


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




--------------------------------------- Iteration      2(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4489: real time      0.4500
    SETDIJ:  cpu time      1.7792: real time      1.7840
    TRIAL :  cpu time      1.9286: real time      1.9343
    CORREC:  cpu time      3.1606: real time      3.1694
    CHARGE:  cpu time      0.1404: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.4587: real time      7.4798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3189780E-07  (-0.2909439E-06)
 number of electron     770.9999820 magnetization      -0.4057347
 augmentation part      163.9596416 magnetization      -0.3630617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29940190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67668182
  PAW double counting   =     84634.48817024   -92069.78632834
  entropy T*S    EENTRO =        -0.02447841
  eigenvalues    EBANDS =    -21654.01501396
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078071 eV

  energy without entropy =    -1000.92630229  energy(sigma->0) =    -1000.93854150


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




--------------------------------------- Iteration      2(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4526: real time      0.4540
    SETDIJ:  cpu time      1.7682: real time      1.7728
    TRIAL :  cpu time      1.9073: real time      1.9129
    CORREC:  cpu time      3.0747: real time      3.0833
    CHARGE:  cpu time      0.1399: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.3436: real time      7.3645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2204615E-07  (-0.2781644E-06)
 number of electron     770.9999820 magnetization      -0.4057358
 augmentation part      163.9596404 magnetization      -0.3630613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29929123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67667957
  PAW double counting   =     84634.48926049   -92069.78734676
  entropy T*S    EENTRO =        -0.02447839
  eigenvalues    EBANDS =    -21654.01519427
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078073 eV

  energy without entropy =    -1000.92630234  energy(sigma->0) =    -1000.93854153


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




--------------------------------------- Iteration      2(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4195: real time      0.4207
    SETDIJ:  cpu time      1.7454: real time      1.7502
    TRIAL :  cpu time      1.9321: real time      1.9377
    CORREC:  cpu time      3.1075: real time      3.1162
    CHARGE:  cpu time      0.1405: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      7.3458: real time      7.3669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1298031E-07  (-0.2655439E-06)
 number of electron     770.9999820 magnetization      -0.4057369
 augmentation part      163.9596395 magnetization      -0.3630611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29920649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67667848
  PAW double counting   =     84634.49029879   -92069.78832640
  entropy T*S    EENTRO =        -0.02447837
  eigenvalues    EBANDS =    -21654.01533660
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078074 eV

  energy without entropy =    -1000.92630237  energy(sigma->0) =    -1000.93854156


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




--------------------------------------- Iteration      2(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4267: real time      0.4277
    SETDIJ:  cpu time      1.7425: real time      1.7473
    TRIAL :  cpu time      1.9349: real time      1.9405
    CORREC:  cpu time      3.1328: real time      3.1416
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.3779: real time      7.3985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4089088E-08  (-0.2505428E-06)
 number of electron     770.9999820 magnetization      -0.4057380
 augmentation part      163.9596388 magnetization      -0.3630608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29912970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67667807
  PAW double counting   =     84634.49126800   -92069.78924380
  entropy T*S    EENTRO =        -0.02447835
  eigenvalues    EBANDS =    -21654.01546482
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078074 eV

  energy without entropy =    -1000.92630240  energy(sigma->0) =    -1000.93854157


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




--------------------------------------- Iteration      2(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4205: real time      0.4219
    SETDIJ:  cpu time      1.7855: real time      1.7902
    TRIAL :  cpu time      1.9227: real time      1.9281
    CORREC:  cpu time      3.2017: real time      3.2110
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.4710: real time      7.4923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1203443E-07  (-0.2389607E-06)
 number of electron     770.9999820 magnetization      -0.4057391
 augmentation part      163.9596382 magnetization      -0.3630606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29906611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67667840
  PAW double counting   =     84634.49216138   -92069.79009115
  entropy T*S    EENTRO =        -0.02447833
  eigenvalues    EBANDS =    -21654.01557478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078073 eV

  energy without entropy =    -1000.92630240  energy(sigma->0) =    -1000.93854157


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




--------------------------------------- Iteration      2(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4206: real time      0.4216
    SETDIJ:  cpu time      1.7740: real time      1.7788
    TRIAL :  cpu time      1.9012: real time      1.9067
    CORREC:  cpu time      3.1359: real time      3.1446
    CHARGE:  cpu time      0.1412: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.3736: real time      7.3944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2433080E-07  (-0.2288693E-06)
 number of electron     770.9999820 magnetization      -0.4057401
 augmentation part      163.9596379 magnetization      -0.3630603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29901241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67667942
  PAW double counting   =     84634.49298221   -92069.79087029
  entropy T*S    EENTRO =        -0.02447831
  eigenvalues    EBANDS =    -21654.01567119
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078071 eV

  energy without entropy =    -1000.92630240  energy(sigma->0) =    -1000.93854155


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




--------------------------------------- Iteration      2(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4227: real time      0.4241
    SETDIJ:  cpu time      1.7644: real time      1.7689
    TRIAL :  cpu time      1.9307: real time      1.9363
    CORREC:  cpu time      3.1345: real time      3.1432
    CHARGE:  cpu time      0.1400: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.3929: real time      7.4144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3760215E-07  (-0.2198300E-06)
 number of electron     770.9999820 magnetization      -0.4057411
 augmentation part      163.9596377 magnetization      -0.3630602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29896629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67668110
  PAW double counting   =     84634.49373133   -92069.79158125
  entropy T*S    EENTRO =        -0.02447829
  eigenvalues    EBANDS =    -21654.01575712
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078067 eV

  energy without entropy =    -1000.92630238  energy(sigma->0) =    -1000.93854153


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




--------------------------------------- Iteration      2(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4246: real time      0.4256
    SETDIJ:  cpu time      1.7628: real time      1.7676
    TRIAL :  cpu time      1.9584: real time      1.9640
    CORREC:  cpu time      3.1655: real time      3.1743
    CHARGE:  cpu time      0.1404: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.4524: real time      7.4735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5066977E-07  (-0.2117038E-06)
 number of electron     770.9999820 magnetization      -0.4057420
 augmentation part      163.9596376 magnetization      -0.3630600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29892654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67668335
  PAW double counting   =     84634.49441298   -92069.79222755
  entropy T*S    EENTRO =        -0.02447827
  eigenvalues    EBANDS =    -21654.01583445
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078062 eV

  energy without entropy =    -1000.92630235  energy(sigma->0) =    -1000.93854148


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




--------------------------------------- Iteration      2(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4200: real time      0.4212
    SETDIJ:  cpu time      1.7663: real time      1.7710
    TRIAL :  cpu time      1.9249: real time      1.9304
    CORREC:  cpu time      3.1550: real time      3.1637
    CHARGE:  cpu time      0.1400: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.4073: real time      7.4281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6174378E-07  (-0.2038223E-06)
 number of electron     770.9999820 magnetization      -0.4057429
 augmentation part      163.9596376 magnetization      -0.3630598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29889206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67668613
  PAW double counting   =     84634.49503261   -92069.79281440
  entropy T*S    EENTRO =        -0.02447826
  eigenvalues    EBANDS =    -21654.01590444
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078056 eV

  energy without entropy =    -1000.92630230  energy(sigma->0) =    -1000.93854143


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




--------------------------------------- Iteration      2(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4199: real time      0.4211
    SETDIJ:  cpu time      1.7713: real time      1.7762
    TRIAL :  cpu time      1.9016: real time      1.9072
    CORREC:  cpu time      3.0897: real time      3.0983
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.3232: real time      7.3442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7179915E-07  (-0.1962896E-06)
 number of electron     770.9999820 magnetization      -0.4057438
 augmentation part      163.9596377 magnetization      -0.3630596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29886113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67668932
  PAW double counting   =     84634.49559052   -92069.79334214
  entropy T*S    EENTRO =        -0.02447824
  eigenvalues    EBANDS =    -21654.01596866
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078049 eV

  energy without entropy =    -1000.92630225  energy(sigma->0) =    -1000.93854137


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




--------------------------------------- Iteration      2(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4194: real time      0.4204
    SETDIJ:  cpu time      1.7739: real time      1.7788
    TRIAL :  cpu time      1.9194: real time      1.9250
    CORREC:  cpu time      3.1199: real time      3.1286
    CHARGE:  cpu time      0.1411: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.3745: real time      7.3980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8121424E-07  (-0.1904617E-06)
 number of electron     770.9999820 magnetization      -0.4057446
 augmentation part      163.9596379 magnetization      -0.3630594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29883189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67669284
  PAW double counting   =     84634.49609479   -92069.79381879
  entropy T*S    EENTRO =        -0.02447823
  eigenvalues    EBANDS =    -21654.01602898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078041 eV

  energy without entropy =    -1000.92630218  energy(sigma->0) =    -1000.93854129


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




--------------------------------------- Iteration      2(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4352: real time      0.4366
    SETDIJ:  cpu time      1.8150: real time      1.8198
    TRIAL :  cpu time      1.9255: real time      1.9310
    CORREC:  cpu time      3.1694: real time      3.1786
    CHARGE:  cpu time      0.1452: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.4913: real time      7.5127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8779170E-07  (-0.1846877E-06)
 number of electron     770.9999820 magnetization      -0.4057454
 augmentation part      163.9596381 magnetization      -0.3630593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29880575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67669674
  PAW double counting   =     84634.49655215   -92069.79425123
  entropy T*S    EENTRO =        -0.02447821
  eigenvalues    EBANDS =    -21654.01608387
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078032 eV

  energy without entropy =    -1000.92630211  energy(sigma->0) =    -1000.93854121


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




--------------------------------------- Iteration      2(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4265: real time      0.4276
    SETDIJ:  cpu time      1.8083: real time      1.8133
    TRIAL :  cpu time      1.9370: real time      1.9426
    CORREC:  cpu time      3.1766: real time      3.1853
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.4892: real time      7.5101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9374344E-07  (-0.1786998E-06)
 number of electron     770.9999820 magnetization      -0.4057461
 augmentation part      163.9596384 magnetization      -0.3630591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29877950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67670087
  PAW double counting   =     84634.49696007   -92069.79463613
  entropy T*S    EENTRO =        -0.02447820
  eigenvalues    EBANDS =    -21654.01613720
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078022 eV

  energy without entropy =    -1000.92630203  energy(sigma->0) =    -1000.93854113


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




--------------------------------------- Iteration      2(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4216: real time      0.4230
    SETDIJ:  cpu time      1.7677: real time      1.7724
    TRIAL :  cpu time      1.9342: real time      1.9392
    CORREC:  cpu time      3.1219: real time      3.1307
    CHARGE:  cpu time      0.1423: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.3885: real time      7.4095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9806536E-07  (-0.1730010E-06)
 number of electron     770.9999820 magnetization      -0.4057469
 augmentation part      163.9596388 magnetization      -0.3630590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29875333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67670523
  PAW double counting   =     84634.49731720   -92069.79497289
  entropy T*S    EENTRO =        -0.02447818
  eigenvalues    EBANDS =    -21654.01618801
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078013 eV

  energy without entropy =    -1000.92630194  energy(sigma->0) =    -1000.93854103


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




--------------------------------------- Iteration      2(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4268: real time      0.4278
    SETDIJ:  cpu time      1.7672: real time      1.7720
    TRIAL :  cpu time      1.9211: real time      1.9265
    CORREC:  cpu time      3.1346: real time      3.1433
    CHARGE:  cpu time      0.1398: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.3901: real time      7.4110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1012377E-06  (-0.1670417E-06)
 number of electron     770.9999820 magnetization      -0.4057476
 augmentation part      163.9596392 magnetization      -0.3630588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29872734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67670977
  PAW double counting   =     84634.49763129   -92069.79526921
  entropy T*S    EENTRO =        -0.02447817
  eigenvalues    EBANDS =    -21654.01623622
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95078002 eV

  energy without entropy =    -1000.92630186  energy(sigma->0) =    -1000.93854094


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




--------------------------------------- Iteration      2(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4232: real time      0.4244
    SETDIJ:  cpu time      1.7588: real time      1.7635
    TRIAL :  cpu time      1.9088: real time      1.9144
    CORREC:  cpu time      3.1137: real time      3.1224
    CHARGE:  cpu time      0.1392: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.3448: real time      7.3657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1025765E-06  (-0.1598433E-06)
 number of electron     770.9999820 magnetization      -0.4057483
 augmentation part      163.9596396 magnetization      -0.3630587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29870202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67671448
  PAW double counting   =     84634.49790941   -92069.79553261
  entropy T*S    EENTRO =        -0.02447816
  eigenvalues    EBANDS =    -21654.01628089
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077992 eV

  energy without entropy =    -1000.92630177  energy(sigma->0) =    -1000.93854084


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




--------------------------------------- Iteration      2(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4214: real time      0.4227
    SETDIJ:  cpu time      1.8039: real time      1.8088
    TRIAL :  cpu time      1.9143: real time      1.9200
    CORREC:  cpu time      3.2031: real time      3.2120
    CHARGE:  cpu time      0.1443: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      7.4876: real time      7.5094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1009175E-06  (-0.1524001E-06)
 number of electron     770.9999820 magnetization      -0.4057491
 augmentation part      163.9596402 magnetization      -0.3630585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29867453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67671922
  PAW double counting   =     84634.49815667   -92069.79576805
  entropy T*S    EENTRO =        -0.02447814
  eigenvalues    EBANDS =    -21654.01632485
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077982 eV

  energy without entropy =    -1000.92630168  energy(sigma->0) =    -1000.93854075


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




--------------------------------------- Iteration      2(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4339: real time      0.4350
    SETDIJ:  cpu time      1.7796: real time      1.7845
    TRIAL :  cpu time      1.9197: real time      1.9253
    CORREC:  cpu time      3.1516: real time      3.1604
    CHARGE:  cpu time      0.1405: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      7.4267: real time      7.4475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9700307E-07  (-0.1456359E-06)
 number of electron     770.9999820 magnetization      -0.4057498
 augmentation part      163.9596407 magnetization      -0.3630583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29864419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67672398
  PAW double counting   =     84634.49837454   -92069.79597673
  entropy T*S    EENTRO =        -0.02447813
  eigenvalues    EBANDS =    -21654.01636905
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077972 eV

  energy without entropy =    -1000.92630160  energy(sigma->0) =    -1000.93854066


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




--------------------------------------- Iteration      2(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4238: real time      0.4252
    SETDIJ:  cpu time      1.7627: real time      1.7675
    TRIAL :  cpu time      1.9157: real time      1.9211
    CORREC:  cpu time      3.1401: real time      3.1493
    CHARGE:  cpu time      0.1394: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.3828: real time      7.4042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9282667E-07  (-0.1399809E-06)
 number of electron     770.9999820 magnetization      -0.4057505
 augmentation part      163.9596413 magnetization      -0.3630581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29861020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67672868
  PAW double counting   =     84634.49857087   -92069.79616594
  entropy T*S    EENTRO =        -0.02447812
  eigenvalues    EBANDS =    -21654.01641478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077963 eV

  energy without entropy =    -1000.92630152  energy(sigma->0) =    -1000.93854057


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




--------------------------------------- Iteration      2(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4244: real time      0.4254
    SETDIJ:  cpu time      1.7898: real time      1.7947
    TRIAL :  cpu time      1.9139: real time      1.9194
    CORREC:  cpu time      3.1529: real time      3.1617
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.4212: real time      7.4423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8713687E-07  (-0.1351523E-06)
 number of electron     770.9999820 magnetization      -0.4057512
 augmentation part      163.9596418 magnetization      -0.3630579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29857214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67673344
  PAW double counting   =     84634.49874377   -92069.79633304
  entropy T*S    EENTRO =        -0.02447810
  eigenvalues    EBANDS =    -21654.01646333
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077954 eV

  energy without entropy =    -1000.92630144  energy(sigma->0) =    -1000.93854049


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




--------------------------------------- Iteration      2(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4215: real time      0.4229
    SETDIJ:  cpu time      1.7375: real time      1.7420
    TRIAL :  cpu time      1.9091: real time      1.9146
    CORREC:  cpu time      3.2611: real time      3.2707
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.4823: real time      7.5042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8163624E-07  (-0.1308891E-06)
 number of electron     770.9999820 magnetization      -0.4057519
 augmentation part      163.9596424 magnetization      -0.3630578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29852968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67673819
  PAW double counting   =     84634.49889736   -92069.79648181
  entropy T*S    EENTRO =        -0.02447809
  eigenvalues    EBANDS =    -21654.01651529
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077946 eV

  energy without entropy =    -1000.92630137  energy(sigma->0) =    -1000.93854042


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




--------------------------------------- Iteration      2(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4305: real time      0.4315
    SETDIJ:  cpu time      1.7463: real time      1.7511
    TRIAL :  cpu time      1.9111: real time      1.9168
    CORREC:  cpu time      3.1207: real time      3.1294
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.3491: real time      7.3698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7588824E-07  (-0.1272480E-06)
 number of electron     770.9999820 magnetization      -0.4057526
 augmentation part      163.9596430 magnetization      -0.3630576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29848301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67674295
  PAW double counting   =     84634.49903182   -92069.79661212
  entropy T*S    EENTRO =        -0.02447808
  eigenvalues    EBANDS =    -21654.01657081
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077939 eV

  energy without entropy =    -1000.92630131  energy(sigma->0) =    -1000.93854035


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




--------------------------------------- Iteration      2(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4217: real time      0.4229
    SETDIJ:  cpu time      1.7765: real time      1.7813
    TRIAL :  cpu time      1.9251: real time      1.9305
    CORREC:  cpu time      3.1917: real time      3.2006
    CHARGE:  cpu time      0.1402: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.4561: real time      7.4774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6951450E-07  (-0.1241492E-06)
 number of electron     770.9999820 magnetization      -0.4057533
 augmentation part      163.9596436 magnetization      -0.3630574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29843314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67674777
  PAW double counting   =     84634.49914844   -92069.79672502
  entropy T*S    EENTRO =        -0.02447806
  eigenvalues    EBANDS =    -21654.01662917
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077932 eV

  energy without entropy =    -1000.92630126  energy(sigma->0) =    -1000.93854029


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




--------------------------------------- Iteration      2(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4308: real time      0.4318
    SETDIJ:  cpu time      1.8339: real time      1.8388
    TRIAL :  cpu time      1.9138: real time      1.9193
    CORREC:  cpu time      3.1312: real time      3.1399
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.4504: real time      7.4714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6308255E-07  (-0.1212874E-06)
 number of electron     770.9999820 magnetization      -0.4057540
 augmentation part      163.9596442 magnetization      -0.3630572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29838125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67675272
  PAW double counting   =     84634.49925015   -92069.79682350
  entropy T*S    EENTRO =        -0.02447805
  eigenvalues    EBANDS =    -21654.01668919
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077925 eV

  energy without entropy =    -1000.92630121  energy(sigma->0) =    -1000.93854023


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




--------------------------------------- Iteration      2(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4227: real time      0.4239
    SETDIJ:  cpu time      1.7827: real time      1.7874
    TRIAL :  cpu time      1.9184: real time      1.9239
    CORREC:  cpu time      3.1742: real time      3.1830
    CHARGE:  cpu time      0.1562: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      7.4553: real time      7.4761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5631591E-07  (-0.1188469E-06)
 number of electron     770.9999820 magnetization      -0.4057548
 augmentation part      163.9596448 magnetization      -0.3630570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29832716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67675777
  PAW double counting   =     84634.49933824   -92069.79690865
  entropy T*S    EENTRO =        -0.02447803
  eigenvalues    EBANDS =    -21654.01675121
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077920 eV

  energy without entropy =    -1000.92630116  energy(sigma->0) =    -1000.93854018


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




--------------------------------------- Iteration      2(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4345: real time      0.4358
    SETDIJ:  cpu time      1.8055: real time      1.8104
    TRIAL :  cpu time      1.9328: real time      1.9385
    CORREC:  cpu time      3.0621: real time      3.0707
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.3787: real time      7.3997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4998583E-07  (-0.1168366E-06)
 number of electron     770.9999820 magnetization      -0.4057555
 augmentation part      163.9596455 magnetization      -0.3630569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29827108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67676295
  PAW double counting   =     84634.49941333   -92069.79698108
  entropy T*S    EENTRO =        -0.02447802
  eigenvalues    EBANDS =    -21654.01681511
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077915 eV

  energy without entropy =    -1000.92630113  energy(sigma->0) =    -1000.93854014


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




--------------------------------------- Iteration      2(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4227: real time      0.4237
    SETDIJ:  cpu time      1.7438: real time      1.7485
    TRIAL :  cpu time      1.9050: real time      1.9109
    CORREC:  cpu time      3.1659: real time      3.1747
    CHARGE:  cpu time      0.1415: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      7.3795: real time      7.4010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4343747E-07  (-0.1149009E-06)
 number of electron     770.9999820 magnetization      -0.4057562
 augmentation part      163.9596461 magnetization      -0.3630567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29821335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67676827
  PAW double counting   =     84634.49947891   -92069.79704423
  entropy T*S    EENTRO =        -0.02447801
  eigenvalues    EBANDS =    -21654.01688056
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077910 eV

  energy without entropy =    -1000.92630110  energy(sigma->0) =    -1000.93854010


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




--------------------------------------- Iteration      2(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4265: real time      0.4279
    SETDIJ:  cpu time      1.7363: real time      1.7410
    TRIAL :  cpu time      1.9286: real time      1.9341
    CORREC:  cpu time      3.1263: real time      3.1353
    CHARGE:  cpu time      0.1404: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.3589: real time      7.3802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3734021E-07  (-0.1136394E-06)
 number of electron     770.9999820 magnetization      -0.4057570
 augmentation part      163.9596468 magnetization      -0.3630565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29815499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67677377
  PAW double counting   =     84634.49953522   -92069.79709838
  entropy T*S    EENTRO =        -0.02447799
  eigenvalues    EBANDS =    -21654.01694656
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077907 eV

  energy without entropy =    -1000.92630107  energy(sigma->0) =    -1000.93854007


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




--------------------------------------- Iteration      2(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4236: real time      0.4246
    SETDIJ:  cpu time      1.7569: real time      1.7616
    TRIAL :  cpu time      1.9007: real time      1.9063
    CORREC:  cpu time      3.1046: real time      3.1132
    CHARGE:  cpu time      0.1545: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      7.3410: real time      7.3619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3022433E-07  (-0.1122718E-06)
 number of electron     770.9999820 magnetization      -0.4057577
 augmentation part      163.9596476 magnetization      -0.3630563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29809355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67677942
  PAW double counting   =     84634.49958328   -92069.79714450
  entropy T*S    EENTRO =        -0.02447798
  eigenvalues    EBANDS =    -21654.01701556
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077904 eV

  energy without entropy =    -1000.92630106  energy(sigma->0) =    -1000.93854005


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




--------------------------------------- Iteration      2(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4662: real time      0.4677
    SETDIJ:  cpu time      1.7634: real time      1.7680
    TRIAL :  cpu time      1.9097: real time      1.9152
    CORREC:  cpu time      3.0936: real time      3.1022
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.3738: real time      7.3946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2339948E-07  (-0.1112956E-06)
 number of electron     770.9999820 magnetization      -0.4057585
 augmentation part      163.9596483 magnetization      -0.3630561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29802979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67678519
  PAW double counting   =     84634.49962509   -92069.79718457
  entropy T*S    EENTRO =        -0.02447796
  eigenvalues    EBANDS =    -21654.01708683
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077901 eV

  energy without entropy =    -1000.92630105  energy(sigma->0) =    -1000.93854003


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




--------------------------------------- Iteration      2(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4236: real time      0.4249
    SETDIJ:  cpu time      1.7936: real time      1.7985
    TRIAL :  cpu time      1.9030: real time      1.9086
    CORREC:  cpu time      3.1743: real time      3.1831
    CHARGE:  cpu time      0.1421: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.4372: real time      7.4587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1638546E-07  (-0.1102687E-06)
 number of electron     770.9999820 magnetization      -0.4057593
 augmentation part      163.9596490 magnetization      -0.3630559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29796443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67679110
  PAW double counting   =     84634.49966461   -92069.79722250
  entropy T*S    EENTRO =        -0.02447795
  eigenvalues    EBANDS =    -21654.01715969
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077900 eV

  energy without entropy =    -1000.92630105  energy(sigma->0) =    -1000.93854002


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




--------------------------------------- Iteration      2(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4273: real time      0.4283
    SETDIJ:  cpu time      1.7641: real time      1.7689
    TRIAL :  cpu time      1.9166: real time      1.9223
    CORREC:  cpu time      3.1047: real time      3.1183
    CHARGE:  cpu time      0.1531: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      7.3666: real time      7.3927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9895302E-08  (-0.1093781E-06)
 number of electron     770.9999820 magnetization      -0.4057602
 augmentation part      163.9596498 magnetization      -0.3630556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29789686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67679712
  PAW double counting   =     84634.49970370   -92069.79726035
  entropy T*S    EENTRO =        -0.02447793
  eigenvalues    EBANDS =    -21654.01723452
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077899 eV

  energy without entropy =    -1000.92630105  energy(sigma->0) =    -1000.93854002


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




--------------------------------------- Iteration      2(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4274: real time      0.4288
    SETDIJ:  cpu time      1.7656: real time      1.7703
    TRIAL :  cpu time      1.9052: real time      1.9106
    CORREC:  cpu time      3.1348: real time      3.1439
    CHARGE:  cpu time      0.1441: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time      7.3779: real time      7.3992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3157766E-08  (-0.1086700E-06)
 number of electron     770.9999820 magnetization      -0.4057610
 augmentation part      163.9596506 magnetization      -0.3630554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29782739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67680323
  PAW double counting   =     84634.49974469   -92069.79730045
  entropy T*S    EENTRO =        -0.02447792
  eigenvalues    EBANDS =    -21654.01731100
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077898 eV

  energy without entropy =    -1000.92630107  energy(sigma->0) =    -1000.93854003


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




--------------------------------------- Iteration      2(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4675: real time      0.4686
    SETDIJ:  cpu time      1.7603: real time      1.7651
    TRIAL :  cpu time      1.9276: real time      1.9332
    CORREC:  cpu time      3.1327: real time      3.1414
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.4469: real time      7.4676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3245077E-08  (-0.1073905E-06)
 number of electron     770.9999820 magnetization      -0.4057619
 augmentation part      163.9596514 magnetization      -0.3630552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29775556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67680944
  PAW double counting   =     84634.49978631   -92069.79734146
  entropy T*S    EENTRO =        -0.02447790
  eigenvalues    EBANDS =    -21654.01738967
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077899 eV

  energy without entropy =    -1000.92630109  energy(sigma->0) =    -1000.93854004


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




--------------------------------------- Iteration      2(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4317: real time      0.4331
    SETDIJ:  cpu time      1.7531: real time      1.7577
    TRIAL :  cpu time      1.9025: real time      1.9081
    CORREC:  cpu time      3.0977: real time      3.1063
    CHARGE:  cpu time      0.1408: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      7.3269: real time      7.3479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8585630E-08  (-0.1058478E-06)
 number of electron     770.9999820 magnetization      -0.4057628
 augmentation part      163.9596522 magnetization      -0.3630550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29768097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67681563
  PAW double counting   =     84634.49983572   -92069.79739024
  entropy T*S    EENTRO =        -0.02447788
  eigenvalues    EBANDS =    -21654.01747110
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077900 eV

  energy without entropy =    -1000.92630111  energy(sigma->0) =    -1000.93854005


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




--------------------------------------- Iteration      2(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4243: real time      0.4256
    SETDIJ:  cpu time      1.7833: real time      1.7882
    TRIAL :  cpu time      1.9129: real time      1.9185
    CORREC:  cpu time      3.1035: real time      3.1123
    CHARGE:  cpu time      0.1591: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.3842: real time      7.4054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1357694E-07  (-0.1041827E-06)
 number of electron     770.9999820 magnetization      -0.4057637
 augmentation part      163.9596530 magnetization      -0.3630548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29760447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67682177
  PAW double counting   =     84634.49989086   -92069.79744483
  entropy T*S    EENTRO =        -0.02447787
  eigenvalues    EBANDS =    -21654.01755433
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077901 eV

  energy without entropy =    -1000.92630114  energy(sigma->0) =    -1000.93854008


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




--------------------------------------- Iteration      2(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4417: real time      0.4427
    SETDIJ:  cpu time      1.7519: real time      1.7567
    TRIAL :  cpu time      1.9008: real time      1.9063
    CORREC:  cpu time      3.1466: real time      3.1555
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.3924: real time      7.4133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1776789E-07  (-0.1024342E-06)
 number of electron     770.9999820 magnetization      -0.4057646
 augmentation part      163.9596538 magnetization      -0.3630546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29752628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67682787
  PAW double counting   =     84634.49995168   -92069.79750524
  entropy T*S    EENTRO =        -0.02447785
  eigenvalues    EBANDS =    -21654.01763906
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077903 eV

  energy without entropy =    -1000.92630118  energy(sigma->0) =    -1000.93854010


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




--------------------------------------- Iteration      2(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4642: real time      0.4657
    SETDIJ:  cpu time      1.7592: real time      1.7641
    TRIAL :  cpu time      1.9076: real time      1.9129
    CORREC:  cpu time      3.0618: real time      3.0706
    CHARGE:  cpu time      0.1455: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.3397: real time      7.3606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2150773E-07  (-0.1006755E-06)
 number of electron     770.9999820 magnetization      -0.4057655
 augmentation part      163.9596547 magnetization      -0.3630544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29744740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67683393
  PAW double counting   =     84634.50001842   -92069.79757178
  entropy T*S    EENTRO =        -0.02447783
  eigenvalues    EBANDS =    -21654.01772424
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077905 eV

  energy without entropy =    -1000.92630122  energy(sigma->0) =    -1000.93854013


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




--------------------------------------- Iteration      2(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4256: real time      0.4266
    SETDIJ:  cpu time      1.7443: real time      1.7491
    TRIAL :  cpu time      1.9038: real time      1.9094
    CORREC:  cpu time      3.0730: real time      3.0816
    EDDIAG:  cpu time      0.5050: real time      0.5062
    CHARGE:  cpu time      0.1389: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.7917: real time      7.8136

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2456363E-07  (-0.9886656E-07)
 number of electron     770.9999820 magnetization      -0.4057664
 augmentation part      163.9596555 magnetization      -0.3630542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70504721
  Ewald energy   TEWEN  =     -5102.97229894
  -Hartree energ DENC   =    -64612.29736796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67683989
  PAW double counting   =     84634.50009220   -92069.79764562
  entropy T*S    EENTRO =        -0.02447782
  eigenvalues    EBANDS =    -21654.01780962
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95077907 eV

  energy without entropy =    -1000.92630126  energy(sigma->0) =    -1000.93854017


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


  average scaling for gradient   0.7901


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -89.9013       2 -54.7042       3 -51.7272       4 -55.0337       5 -53.5475
       6 -50.7786       7 -50.6540       8 -52.0912       9 -50.7475      10-103.9723
      11-105.3603      12-104.2855      13-104.5549      14-105.2726      15-103.9273
      16-105.5160      17-106.0552      18-105.7426      19-105.5558      20-105.3577
      21-105.2129      22-104.4259      23-105.4123      24 -85.2608      25 -85.7186
      26 -86.2058      27 -85.2529      28 -84.3776      29 -85.6455      30 -85.2165
      31 -83.9544      32 -86.5737      33 -85.5324      34 -84.2743      35 -85.3054
      36 -85.4760      37 -86.2608      38-126.0220      39-123.0044      40-125.5508
      41-126.4636      42-127.2822      43-125.7259      44-125.4374      45-125.0294
      46-123.0873      47-123.3959      48-126.9371      49-124.8573      50-125.5430
      51-125.5758      52-125.3011      53-124.7967      54-124.2395      55-123.0208
      56-123.2387      57-122.6294      58-125.2837      59-126.4478      60-127.1861
      61-125.6069      62-125.4851      63-125.2669      64-124.3762      65-125.2884
      66-124.9243      67-124.6035      68-125.3877      69-122.7174      70-125.5645
      71-126.5992      72-122.8626      73-126.2518      74-123.5316      75-123.1641
      76-124.9363      77-127.2573      78-126.7862      79-126.3919      80-123.1497
      81-126.9111      82-124.2549      83-122.5463      84-125.8887      85-123.7447
      86-125.4230      87-125.7582      88-124.8489      89-125.5232      90-124.1783
      91-125.4917      92-123.6737      93-123.1932      94-126.6153      95-126.9718
      96-126.1926      97-125.3598      98-124.1491      99-124.8923     100-126.0600
     101-125.0401     102-126.3642     103-124.7684     104-127.0632     105-123.0214
     106-123.8331     107-125.5577     108-124.5377     109-123.3022
 
 
 
 E-fermi :  -1.1850     XC(G=0):  -6.7885     alpha+bet : -6.2647

 Fermi energy:        -1.1849844452

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9863      1.00000
      2    -140.6592      1.00000
      3    -139.5023      1.00000
      4    -138.0282      1.00000
      5    -137.6502      1.00000
      6    -136.7081      1.00000
      7    -136.6765      1.00000
      8    -136.5790      1.00000
      9    -116.8628      1.00000
     10    -106.8781      1.00000
     11    -106.5667      1.00000
     12    -106.3778      1.00000
     13    -106.3404      1.00000
     14    -106.2365      1.00000
     15    -106.1847      1.00000
     16    -106.1825      1.00000
     17    -106.0976      1.00000
     18    -106.0335      1.00000
     19    -105.3772      1.00000
     20    -105.2479      1.00000
     21    -105.1121      1.00000
     22    -104.7952      1.00000
     23    -104.7502      1.00000
     24     -95.2229      1.00000
     25     -95.2083      1.00000
     26     -95.1858      1.00000
     27     -94.8994      1.00000
     28     -94.8751      1.00000
     29     -94.8614      1.00000
     30     -93.7668      1.00000
     31     -93.7458      1.00000
     32     -93.6185      1.00000
     33     -92.3141      1.00000
     34     -92.2068      1.00000
     35     -92.2033      1.00000
     36     -91.9473      1.00000
     37     -91.8310      1.00000
     38     -91.8108      1.00000
     39     -90.9357      1.00000
     40     -90.9216      1.00000
     41     -90.9103      1.00000
     42     -90.9079      1.00000
     43     -90.8922      1.00000
     44     -90.8720      1.00000
     45     -90.8255      1.00000
     46     -90.7932      1.00000
     47     -90.7624      1.00000
     48     -72.8040      1.00000
     49     -72.7509      1.00000
     50     -72.7247      1.00000
     51     -66.6509      1.00000
     52     -66.5939      1.00000
     53     -66.5725      1.00000
     54     -66.3215      1.00000
     55     -66.3065      1.00000
     56     -66.2575      1.00000
     57     -66.1411      1.00000
     58     -66.1227      1.00000
     59     -66.1157      1.00000
     60     -66.0627      1.00000
     61     -66.0604      1.00000
     62     -66.0238      1.00000
     63     -65.9940      1.00000
     64     -65.9765      1.00000
     65     -65.9557      1.00000
     66     -65.9505      1.00000
     67     -65.9199      1.00000
     68     -65.9195      1.00000
     69     -65.9158      1.00000
     70     -65.8638      1.00000
     71     -65.8619      1.00000
     72     -65.8520      1.00000
     73     -65.8379      1.00000
     74     -65.7956      1.00000
     75     -65.7872      1.00000
     76     -65.7831      1.00000
     77     -65.7062      1.00000
     78     -65.1313      1.00000
     79     -65.1055      1.00000
     80     -65.0784      1.00000
     81     -65.0253      1.00000
     82     -64.9893      1.00000
     83     -64.9143      1.00000
     84     -64.8861      1.00000
     85     -64.8368      1.00000
     86     -64.7950      1.00000
     87     -64.5492      1.00000
     88     -64.5332      1.00000
     89     -64.5199      1.00000
     90     -64.4876      1.00000
     91     -64.4797      1.00000
     92     -64.4343      1.00000
     93     -26.0352      1.00000
     94     -25.8831      1.00000
     95     -25.5371      1.00000
     96     -25.1317      1.00000
     97     -24.9287      1.00000
     98     -24.9208      1.00000
     99     -24.8840      1.00000
    100     -24.8071      1.00000
    101     -24.6271      1.00000
    102     -24.4906      1.00000
    103     -24.1511      1.00000
    104     -24.1068      1.00000
    105     -23.8066      1.00000
    106     -23.7545      1.00000
    107     -23.7246      1.00000
    108     -23.4070      1.00000
    109     -23.2633      1.00000
    110     -23.2240      1.00000
    111     -23.1408      1.00000
    112     -23.0929      1.00000
    113     -23.0160      1.00000
    114     -23.0116      1.00000
    115     -22.9822      1.00000
    116     -22.9197      1.00000
    117     -22.8869      1.00000
    118     -22.7085      1.00000
    119     -22.6762      1.00000
    120     -22.6479      1.00000
    121     -22.5843      1.00000
    122     -22.4598      1.00000
    123     -22.3996      1.00000
    124     -22.3497      1.00000
    125     -22.3260      1.00000
    126     -22.2072      1.00000
    127     -22.1494      1.00000
    128     -22.1432      1.00000
    129     -22.0591      1.00000
    130     -22.0547      1.00000
    131     -22.0322      1.00000
    132     -21.9453      1.00000
    133     -21.9269      1.00000
    134     -21.8934      1.00000
    135     -21.7345      1.00000
    136     -21.7214      1.00000
    137     -21.6832      1.00000
    138     -21.4619      1.00000
    139     -21.3862      1.00000
    140     -21.3784      1.00000
    141     -21.2424      1.00000
    142     -21.1056      1.00000
    143     -21.0336      1.00000
    144     -20.8993      1.00000
    145     -20.8232      1.00000
    146     -20.7976      1.00000
    147     -20.7027      1.00000
    148     -20.6203      1.00000
    149     -20.4480      1.00000
    150     -20.4057      1.00000
    151     -20.3580      1.00000
    152     -19.9839      1.00000
    153     -19.8292      1.00000
    154     -19.7497      1.00000
    155     -19.5117      1.00000
    156     -19.3505      1.00000
    157     -19.3294      1.00000
    158     -19.2951      1.00000
    159     -19.2138      1.00000
    160     -19.1074      1.00000
    161     -19.0274      1.00000
    162     -18.9661      1.00000
    163     -18.8642      1.00000
    164     -18.8349      1.00000
    165     -14.4378      1.00000
    166     -14.3125      1.00000
    167     -13.7371      1.00000
    168     -13.0634      1.00000
    169     -12.9000      1.00000
    170     -12.7351      1.00000
    171     -12.6057      1.00000
    172     -12.4907      1.00000
    173     -12.1658      1.00000
    174     -12.0296      1.00000
    175     -11.5743      1.00000
    176     -11.3526      1.00000
    177     -11.3306      1.00000
    178     -10.9925      1.00000
    179     -10.9176      1.00000
    180     -10.8011      1.00000
    181     -10.7369      1.00000
    182     -10.5090      1.00000
    183     -10.4589      1.00000
    184     -10.3792      1.00000
    185     -10.2801      1.00000
    186     -10.1999      1.00000
    187     -10.1160      1.00000
    188     -10.0624      1.00000
    189      -9.9824      1.00000
    190      -9.9331      1.00000
    191      -9.7421      1.00000
    192      -9.6808      1.00000
    193      -9.5484      1.00000
    194      -9.4958      1.00000
    195      -9.4173      1.00000
    196      -9.3474      1.00000
    197      -9.2571      1.00000
    198      -9.1891      1.00000
    199      -9.0487      1.00000
    200      -8.9920      1.00000
    201      -8.9612      1.00000
    202      -8.9164      1.00000
    203      -8.8556      1.00000
    204      -8.8084      1.00000
    205      -8.7929      1.00000
    206      -8.6732      1.00000
    207      -8.6633      1.00000
    208      -8.6458      1.00000
    209      -8.4783      1.00000
    210      -8.4724      1.00000
    211      -8.4396      1.00000
    212      -8.4301      1.00000
    213      -8.2389      1.00000
    214      -8.1731      1.00000
    215      -8.0532      1.00000
    216      -7.9645      1.00000
    217      -7.9066      1.00000
    218      -7.8893      1.00000
    219      -7.8605      1.00000
    220      -7.7947      1.00000
    221      -7.7251      1.00000
    222      -7.6820      1.00000
    223      -7.6373      1.00000
    224      -7.6006      1.00000
    225      -7.5626      1.00000
    226      -7.5340      1.00000
    227      -7.4942      1.00000
    228      -7.4430      1.00000
    229      -7.3899      1.00000
    230      -7.3046      1.00000
    231      -7.2109      1.00000
    232      -7.1447      1.00000
    233      -7.0865      1.00000
    234      -7.0304      1.00000
    235      -6.9929      1.00000
    236      -6.8950      1.00000
    237      -6.8808      1.00000
    238      -6.7845      1.00000
    239      -6.7125      1.00000
    240      -6.6488      1.00000
    241      -6.6002      1.00000
    242      -6.5312      1.00000
    243      -6.4976      1.00000
    244      -6.4337      1.00000
    245      -6.4062      1.00000
    246      -6.3872      1.00000
    247      -6.3676      1.00000
    248      -6.2977      1.00000
    249      -6.2614      1.00000
    250      -6.2280      1.00000
    251      -6.1871      1.00000
    252      -6.1739      1.00000
    253      -6.1500      1.00000
    254      -6.1068      1.00000
    255      -6.0882      1.00000
    256      -6.0773      1.00000
    257      -6.0630      1.00000
    258      -6.0317      1.00000
    259      -5.9570      1.00000
    260      -5.9338      1.00000
    261      -5.8778      1.00000
    262      -5.8587      1.00000
    263      -5.8397      1.00000
    264      -5.8156      1.00000
    265      -5.8084      1.00000
    266      -5.7745      1.00000
    267      -5.7308      1.00000
    268      -5.7186      1.00000
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    386      -1.1661      0.29712
    387       3.1834      0.00000
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    395       5.0398      0.00000
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    411       6.0746      0.00000
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    413       6.1370      0.00000
    414       6.1810      0.00000
    415       6.2841      0.00000
    416       6.3200      0.00000
    417       6.3216      0.00000
    418       6.3851      0.00000
    419       6.4524      0.00000
    420       6.4760      0.00000
    421       6.4851      0.00000
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    430       7.0155      0.00000
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    446       7.5041      0.00000
    447       7.5521      0.00000
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    449       7.5906      0.00000
    450       7.6301      0.00000
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    452       7.7020      0.00000
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    454       7.7440      0.00000
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    475       8.3997      0.00000
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    477       8.4554      0.00000
    478       8.4717      0.00000
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    480       8.5362      0.00000
    481       8.5778      0.00000
    482       8.5979      0.00000
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    519       9.8515      0.00000
    520       9.8655      0.00000
 Fermi energy:        -1.1849844452

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9864      1.00000
      2    -140.6591      1.00000
      3    -139.5022      1.00000
      4    -138.0282      1.00000
      5    -137.6503      1.00000
      6    -136.7081      1.00000
      7    -136.6781      1.00000
      8    -136.5790      1.00000
      9    -117.7011      1.00000
     10    -106.8781      1.00000
     11    -106.5667      1.00000
     12    -106.3778      1.00000
     13    -106.3404      1.00000
     14    -106.2365      1.00000
     15    -106.1847      1.00000
     16    -106.1825      1.00000
     17    -106.0976      1.00000
     18    -106.0335      1.00000
     19    -105.3772      1.00000
     20    -105.2480      1.00000
     21    -105.1124      1.00000
     22    -104.7955      1.00000
     23    -104.7502      1.00000
     24     -95.2229      1.00000
     25     -95.2083      1.00000
     26     -95.1858      1.00000
     27     -94.8994      1.00000
     28     -94.8751      1.00000
     29     -94.8614      1.00000
     30     -93.7667      1.00000
     31     -93.7457      1.00000
     32     -93.6184      1.00000
     33     -92.3141      1.00000
     34     -92.2068      1.00000
     35     -92.2033      1.00000
     36     -91.9473      1.00000
     37     -91.8310      1.00000
     38     -91.8108      1.00000
     39     -90.9357      1.00000
     40     -90.9216      1.00000
     41     -90.9103      1.00000
     42     -90.9101      1.00000
     43     -90.8943      1.00000
     44     -90.8747      1.00000
     45     -90.8256      1.00000
     46     -90.7932      1.00000
     47     -90.7625      1.00000
     48     -74.1497      1.00000
     49     -73.5201      1.00000
     50     -73.0387      1.00000
     51     -66.6509      1.00000
     52     -66.5939      1.00000
     53     -66.5725      1.00000
     54     -66.3215      1.00000
     55     -66.3065      1.00000
     56     -66.2575      1.00000
     57     -66.1411      1.00000
     58     -66.1226      1.00000
     59     -66.1158      1.00000
     60     -66.0627      1.00000
     61     -66.0604      1.00000
     62     -66.0237      1.00000
     63     -65.9940      1.00000
     64     -65.9765      1.00000
     65     -65.9556      1.00000
     66     -65.9505      1.00000
     67     -65.9199      1.00000
     68     -65.9196      1.00000
     69     -65.9159      1.00000
     70     -65.8638      1.00000
     71     -65.8619      1.00000
     72     -65.8520      1.00000
     73     -65.8379      1.00000
     74     -65.7956      1.00000
     75     -65.7872      1.00000
     76     -65.7831      1.00000
     77     -65.7062      1.00000
     78     -65.1313      1.00000
     79     -65.1055      1.00000
     80     -65.0784      1.00000
     81     -65.0253      1.00000
     82     -64.9893      1.00000
     83     -64.9144      1.00000
     84     -64.8863      1.00000
     85     -64.8373      1.00000
     86     -64.7954      1.00000
     87     -64.5496      1.00000
     88     -64.5336      1.00000
     89     -64.5199      1.00000
     90     -64.4882      1.00000
     91     -64.4797      1.00000
     92     -64.4343      1.00000
     93     -26.0371      1.00000
     94     -25.8831      1.00000
     95     -25.5414      1.00000
     96     -25.1326      1.00000
     97     -24.9314      1.00000
     98     -24.9233      1.00000
     99     -24.8918      1.00000
    100     -24.8072      1.00000
    101     -24.6271      1.00000
    102     -24.4906      1.00000
    103     -24.1513      1.00000
    104     -24.1077      1.00000
    105     -23.8185      1.00000
    106     -23.7840      1.00000
    107     -23.7332      1.00000
    108     -23.4120      1.00000
    109     -23.2684      1.00000
    110     -23.2214      1.00000
    111     -23.1419      1.00000
    112     -23.0946      1.00000
    113     -23.0164      1.00000
    114     -23.0117      1.00000
    115     -22.9823      1.00000
    116     -22.9211      1.00000
    117     -22.8946      1.00000
    118     -22.7134      1.00000
    119     -22.6828      1.00000
    120     -22.6511      1.00000
    121     -22.5844      1.00000
    122     -22.4958      1.00000
    123     -22.4034      1.00000
    124     -22.3509      1.00000
    125     -22.3266      1.00000
    126     -22.2073      1.00000
    127     -22.1499      1.00000
    128     -22.1442      1.00000
    129     -22.0593      1.00000
    130     -22.0547      1.00000
    131     -22.0322      1.00000
    132     -21.9454      1.00000
    133     -21.9272      1.00000
    134     -21.8933      1.00000
    135     -21.7346      1.00000
    136     -21.7213      1.00000
    137     -21.6832      1.00000
    138     -21.4715      1.00000
    139     -21.4006      1.00000
    140     -21.3895      1.00000
    141     -21.2516      1.00000
    142     -21.2108      1.00000
    143     -21.0658      1.00000
    144     -20.9006      1.00000
    145     -20.8211      1.00000
    146     -20.7960      1.00000
    147     -20.6946      1.00000
    148     -20.6196      1.00000
    149     -20.4230      1.00000
    150     -20.4034      1.00000
    151     -20.2782      1.00000
    152     -19.9850      1.00000
    153     -19.8292      1.00000
    154     -19.7498      1.00000
    155     -19.5118      1.00000
    156     -19.3496      1.00000
    157     -19.2995      1.00000
    158     -19.2465      1.00000
    159     -19.1783      1.00000
    160     -19.0249      1.00000
    161     -18.9780      1.00000
    162     -18.9123      1.00000
    163     -18.8443      1.00000
    164     -18.7506      1.00000
    165     -14.4392      1.00000
    166     -14.3126      1.00000
    167     -13.7382      1.00000
    168     -13.0669      1.00000
    169     -12.9026      1.00000
    170     -12.7354      1.00000
    171     -12.6076      1.00000
    172     -12.4923      1.00000
    173     -12.1659      1.00000
    174     -12.0296      1.00000
    175     -11.5767      1.00000
    176     -11.3581      1.00000
    177     -11.3314      1.00000
    178     -11.0003      1.00000
    179     -10.9228      1.00000
    180     -10.8049      1.00000
    181     -10.7371      1.00000
    182     -10.5094      1.00000
    183     -10.4595      1.00000
    184     -10.3809      1.00000
    185     -10.2851      1.00000
    186     -10.2036      1.00000
    187     -10.1183      1.00000
    188     -10.0632      1.00000
    189      -9.9843      1.00000
    190      -9.9463      1.00000
    191      -9.7515      1.00000
    192      -9.6848      1.00000
    193      -9.5548      1.00000
    194      -9.5022      1.00000
    195      -9.4213      1.00000
    196      -9.3509      1.00000
    197      -9.2582      1.00000
    198      -9.1910      1.00000
    199      -9.0496      1.00000
    200      -8.9940      1.00000
    201      -8.9638      1.00000
    202      -8.9181      1.00000
    203      -8.8567      1.00000
    204      -8.8113      1.00000
    205      -8.7951      1.00000
    206      -8.6761      1.00000
    207      -8.6731      1.00000
    208      -8.6472      1.00000
    209      -8.4928      1.00000
    210      -8.4784      1.00000
    211      -8.4413      1.00000
    212      -8.4364      1.00000
    213      -8.2495      1.00000
    214      -8.1782      1.00000
    215      -8.1034      1.00000
    216      -7.9664      1.00000
    217      -7.9029      1.00000
    218      -7.8954      1.00000
    219      -7.8781      1.00000
    220      -7.7964      1.00000
    221      -7.7264      1.00000
    222      -7.6782      1.00000
    223      -7.6477      1.00000
    224      -7.6093      1.00000
    225      -7.5674      1.00000
    226      -7.5542      1.00000
    227      -7.4951      1.00000
    228      -7.4439      1.00000
    229      -7.3919      1.00000
    230      -7.3048      1.00000
    231      -7.2332      1.00000
    232      -7.1570      1.00000
    233      -7.1145      1.00000
    234      -7.0878      1.00000
    235      -7.0229      1.00000
    236      -6.8956      1.00000
    237      -6.8835      1.00000
    238      -6.7911      1.00000
    239      -6.7173      1.00000
    240      -6.6545      1.00000
    241      -6.6139      1.00000
    242      -6.5322      1.00000
    243      -6.5047      1.00000
    244      -6.4361      1.00000
    245      -6.4214      1.00000
    246      -6.4028      1.00000
    247      -6.3767      1.00000
    248      -6.3077      1.00000
    249      -6.2647      1.00000
    250      -6.2359      1.00000
    251      -6.2018      1.00000
    252      -6.1871      1.00000
    253      -6.1568      1.00000
    254      -6.1069      1.00000
    255      -6.1022      1.00000
    256      -6.0884      1.00000
    257      -6.0653      1.00000
    258      -6.0372      1.00000
    259      -5.9525      1.00000
    260      -5.9479      1.00000
    261      -5.8824      1.00000
    262      -5.8532      1.00000
    263      -5.8474      1.00000
    264      -5.8299      1.00000
    265      -5.8032      1.00000
    266      -5.7987      1.00000
    267      -5.7672      1.00000
    268      -5.7241      1.00000
    269      -5.6925      1.00000
    270      -5.6795      1.00000
    271      -5.6674      1.00000
    272      -5.6439      1.00000
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    274      -5.5936      1.00000
    275      -5.5477      1.00000
    276      -5.5318      1.00000
    277      -5.5067      1.00000
    278      -5.4888      1.00000
    279      -5.4487      1.00000
    280      -5.4294      1.00000
    281      -5.3988      1.00000
    282      -5.3866      1.00000
    283      -5.3600      1.00000
    284      -5.3373      1.00000
    285      -5.3187      1.00000
    286      -5.2856      1.00000
    287      -5.2684      1.00000
    288      -5.2577      1.00000
    289      -5.2110      1.00000
    290      -5.2010      1.00000
    291      -5.1913      1.00000
    292      -5.1233      1.00000
    293      -5.1045      1.00000
    294      -5.0583      1.00000
    295      -4.9918      1.00000
    296      -4.9827      1.00000
    297      -4.9530      1.00000
    298      -4.8943      1.00000
    299      -4.8558      1.00000
    300      -4.8367      1.00000
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    303      -4.7031      1.00000
    304      -4.6669      1.00000
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    308      -4.5195      1.00000
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    310      -4.4628      1.00000
    311      -4.4162      1.00000
    312      -4.4108      1.00000
    313      -4.3495      1.00000
    314      -4.3244      1.00000
    315      -4.3050      1.00000
    316      -4.2871      1.00000
    317      -4.2623      1.00000
    318      -4.2386      1.00000
    319      -4.1998      1.00000
    320      -4.1629      1.00000
    321      -4.1588      1.00000
    322      -4.1007      1.00000
    323      -4.0912      1.00000
    324      -4.0644      1.00000
    325      -4.0175      1.00000
    326      -3.9901      1.00000
    327      -3.9708      1.00000
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    329      -3.9062      1.00000
    330      -3.8572      1.00000
    331      -3.8436      1.00000
    332      -3.8143      1.00000
    333      -3.8028      1.00000
    334      -3.7617      1.00000
    335      -3.7167      1.00000
    336      -3.6721      1.00000
    337      -3.6549      1.00000
    338      -3.6407      1.00000
    339      -3.5938      1.00000
    340      -3.5827      1.00000
    341      -3.5257      1.00000
    342      -3.5094      1.00000
    343      -3.4779      1.00000
    344      -3.4217      1.00000
    345      -3.3879      1.00000
    346      -3.3662      1.00000
    347      -3.3301      1.00000
    348      -3.2993      1.00000
    349      -3.2713      1.00000
    350      -3.2470      1.00000
    351      -3.2201      1.00000
    352      -3.1983      1.00000
    353      -3.1617      1.00000
    354      -3.1232      1.00000
    355      -3.0927      1.00000
    356      -3.0887      1.00000
    357      -3.0483      1.00000
    358      -2.9713      1.00000
    359      -2.9420      1.00000
    360      -2.8888      1.00000
    361      -2.8842      1.00000
    362      -2.8629      1.00000
    363      -2.8500      1.00000
    364      -2.7672      1.00000
    365      -2.7393      1.00000
    366      -2.7088      1.00000
    367      -2.6476      1.00000
    368      -2.6305      1.00000
    369      -2.5652      1.00000
    370      -2.5298      1.00000
    371      -2.4882      1.00000
    372      -2.4674      1.00000
    373      -2.4314      1.00000
    374      -2.3750      1.00000
    375      -2.1799      1.00000
    376      -2.0976      1.00000
    377      -2.0374      1.00000
    378      -1.9384      1.00000
    379      -1.8650      1.00000
    380      -1.8166      1.00000
    381      -1.7656      1.00000
    382      -1.7469      1.00000
    383      -1.6745      1.00000
    384      -1.6271      1.00000
    385      -1.4806      1.00000
    386      -1.2037      0.70288
    387       3.1373      0.00000
    388       3.2159      0.00000
    389       3.5099      0.00000
    390       4.0276      0.00000
    391       4.3488      0.00000
    392       4.5525      0.00000
    393       4.7350      0.00000
    394       4.8067      0.00000
    395       5.0368      0.00000
    396       5.1424      0.00000
    397       5.1930      0.00000
    398       5.2769      0.00000
    399       5.3899      0.00000
    400       5.4864      0.00000
    401       5.5787      0.00000
    402       5.6209      0.00000
    403       5.6310      0.00000
    404       5.6944      0.00000
    405       5.7905      0.00000
    406       5.8177      0.00000
    407       5.8790      0.00000
    408       5.9863      0.00000
    409       6.0014      0.00000
    410       6.0303      0.00000
    411       6.0732      0.00000
    412       6.1121      0.00000
    413       6.1353      0.00000
    414       6.1805      0.00000
    415       6.2817      0.00000
    416       6.3160      0.00000
    417       6.3172      0.00000
    418       6.3817      0.00000
    419       6.4487      0.00000
    420       6.4729      0.00000
    421       6.4822      0.00000
    422       6.5764      0.00000
    423       6.6034      0.00000
    424       6.6764      0.00000
    425       6.7306      0.00000
    426       6.8095      0.00000
    427       6.8652      0.00000
    428       6.9383      0.00000
    429       6.9857      0.00000
    430       7.0139      0.00000
    431       7.0162      0.00000
    432       7.0435      0.00000
    433       7.1030      0.00000
    434       7.1163      0.00000
    435       7.1323      0.00000
    436       7.1638      0.00000
    437       7.1985      0.00000
    438       7.2159      0.00000
    439       7.2965      0.00000
    440       7.3122      0.00000
    441       7.3533      0.00000
    442       7.3925      0.00000
    443       7.4423      0.00000
    444       7.4607      0.00000
    445       7.4775      0.00000
    446       7.4960      0.00000
    447       7.5493      0.00000
    448       7.5595      0.00000
    449       7.5899      0.00000
    450       7.6270      0.00000
    451       7.6512      0.00000
    452       7.6968      0.00000
    453       7.7242      0.00000
    454       7.7397      0.00000
    455       7.7893      0.00000
    456       7.8012      0.00000
    457       7.8574      0.00000
    458       7.8767      0.00000
    459       7.9131      0.00000
    460       7.9355      0.00000
    461       8.0029      0.00000
    462       8.0358      0.00000
    463       8.0546      0.00000
    464       8.0702      0.00000
    465       8.1001      0.00000
    466       8.1205      0.00000
    467       8.1437      0.00000
    468       8.1710      0.00000
    469       8.1958      0.00000
    470       8.2219      0.00000
    471       8.2465      0.00000
    472       8.2878      0.00000
    473       8.3045      0.00000
    474       8.3394      0.00000
    475       8.4003      0.00000
    476       8.4083      0.00000
    477       8.4555      0.00000
    478       8.4741      0.00000
    479       8.4844      0.00000
    480       8.5329      0.00000
    481       8.5769      0.00000
    482       8.5967      0.00000
    483       8.6133      0.00000
    484       8.6334      0.00000
    485       8.6818      0.00000
    486       8.7275      0.00000
    487       8.7529      0.00000
    488       8.8033      0.00000
    489       8.8402      0.00000
    490       8.8559      0.00000
    491       8.8908      0.00000
    492       8.9401      0.00000
    493       8.9477      0.00000
    494       8.9570      0.00000
    495       8.9927      0.00000
    496       9.0576      0.00000
    497       9.0745      0.00000
    498       9.1318      0.00000
    499       9.1371      0.00000
    500       9.1573      0.00000
    501       9.2031      0.00000
    502       9.2219      0.00000
    503       9.2415      0.00000
    504       9.2779      0.00000
    505       9.2850      0.00000
    506       9.3383      0.00000
    507       9.3704      0.00000
    508       9.4470      0.00000
    509       9.4635      0.00000
    510       9.5151      0.00000
    511       9.5460      0.00000
    512       9.5583      0.00000
    513       9.6115      0.00000
    514       9.6477      0.00000
    515       9.6751      0.00000
    516       9.6815      0.00000
    517       9.7644      0.00000
    518       9.7781      0.00000
    519       9.8455      0.00000
    520       9.8619      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.739  16.635 -16.651  -0.007  -0.083  -0.120  -0.005  -0.073
 16.635   3.732  -6.568   0.004   0.019   0.019   0.004   0.017
-16.651  -6.568  15.587  -0.007  -0.027  -0.033  -0.006  -0.014
 -0.007   0.004  -0.007 -75.160   0.009   0.002 -65.499   0.011
 -0.083   0.019  -0.027   0.009 -75.171   0.030   0.011 -65.511
 -0.120   0.019  -0.033   0.002   0.030 -75.148  -0.003   0.032
 -0.005   0.004  -0.006 -65.499   0.011  -0.003 -57.133   0.012
 -0.073   0.017  -0.014   0.011 -65.511   0.032   0.012 -57.145
 -0.105   0.017  -0.019  -0.003   0.032 -65.489  -0.005   0.031
 -0.013  -0.003   0.011   7.385  -0.031   0.028   3.997  -0.036
 -0.072  -0.004   0.032  -0.031   7.387  -0.041  -0.036   4.002
 -0.073   0.010   0.012   0.028  -0.041   7.378   0.033  -0.049
 -0.002  -0.018   0.010  -0.070   0.009  -0.005  -0.061   0.010
  0.021   0.014  -0.007  -0.062   0.007   0.009  -0.055   0.008
 -0.010  -0.006   0.006   0.014  -0.077   0.039   0.013  -0.065
  0.052   0.012  -0.006   0.009  -0.110  -0.084   0.010  -0.095
  0.012  -0.003   0.001   0.012  -0.011  -0.107   0.011  -0.008
 -0.027   0.007   0.045   0.059   0.004   0.013   0.052   0.002
  0.021  -0.012  -0.088   0.048   0.007   0.004   0.045   0.004
  0.008  -0.001  -0.015  -0.005   0.065  -0.027  -0.006   0.059
  0.024  -0.020  -0.176   0.004   0.085   0.073   0.002   0.074
 -0.001  -0.004  -0.031  -0.003   0.012   0.073  -0.005   0.009
  0.046   0.023  -0.007  -0.038  -0.014  -0.019  -0.033  -0.015
 -0.052  -0.024   0.042  -0.029  -0.018  -0.014  -0.025  -0.019
 -0.002   0.006   0.012   0.000  -0.048   0.012  -0.002  -0.043
 -0.078  -0.033   0.090  -0.014  -0.058  -0.062  -0.015  -0.048
 -0.007   0.000   0.026  -0.001  -0.016  -0.040  -0.003  -0.015
  0.006  -0.000  -0.019  -0.008   0.035   0.016  -0.008   0.027
  0.012  -0.001  -0.036  -0.027   0.020   0.056  -0.027   0.015
  0.008  -0.001  -0.025  -0.034   0.004   0.027  -0.029  -0.000
  0.001  -0.001  -0.004  -0.015  -0.029   0.013  -0.010  -0.025
 -0.002   0.001  -0.003   0.027   0.048   0.053   0.021   0.030
  0.001   0.002  -0.006   0.030   0.055   0.036   0.025   0.041
 -0.008   0.002   0.023   0.053   0.026  -0.015   0.041   0.020
 -0.008  -0.007  -0.001   0.028  -0.112  -0.074   0.027  -0.103
 -0.018  -0.014  -0.001   0.119  -0.089  -0.157   0.106  -0.076
 -0.014  -0.008  -0.004   0.106   0.012  -0.083   0.100   0.008
 -0.001   0.001  -0.005   0.030   0.095  -0.068   0.031   0.088
  0.007  -0.005   0.011  -0.083  -0.116  -0.178  -0.077  -0.108
  0.001  -0.010   0.011  -0.118  -0.178  -0.087  -0.105  -0.160
  0.015   0.004   0.011  -0.143  -0.084   0.048  -0.137  -0.076
 pseudopotential strength for first ion, spin component:           2
-79.774  16.798 -16.772   0.017  -0.055  -0.104   0.014  -0.050
 16.798   3.729  -6.526  -0.007   0.006   0.012  -0.006   0.006
-16.772  -6.526  15.638   0.013   0.004  -0.013   0.010   0.011
  0.017  -0.007   0.013 -75.619  -0.201   0.032 -65.896  -0.168
 -0.055   0.006   0.004  -0.201 -75.823  -0.353  -0.168 -66.065
 -0.104   0.012  -0.013   0.032  -0.353 -75.823   0.028  -0.292
  0.014  -0.006   0.010 -65.896  -0.168   0.028 -57.476  -0.141
 -0.050   0.006   0.011  -0.168 -66.065  -0.292  -0.141 -57.616
 -0.092   0.011  -0.002   0.028  -0.292 -66.065   0.024  -0.242
  0.020   0.003  -0.002   7.103  -0.113   0.017   3.766  -0.104
 -0.031  -0.000   0.014  -0.113   6.975  -0.226  -0.104   3.649
 -0.050   0.011  -0.000   0.017  -0.226   6.967   0.016  -0.210
  0.035  -0.006  -0.008  -0.083   0.012   0.018  -0.070   0.012
 -0.214   0.050  -0.042  -0.064   0.015   0.012  -0.057   0.014
 -0.063   0.015  -0.020   0.000  -0.061   0.055   0.003  -0.054
 -0.374   0.100  -0.106   0.012  -0.077  -0.045   0.012  -0.070
 -0.107   0.030  -0.040   0.003   0.009  -0.089   0.006   0.008
 -0.038  -0.001   0.017   0.075   0.002  -0.016   0.064   0.000
  0.216  -0.028  -0.022   0.047  -0.005   0.002   0.043  -0.006
  0.065  -0.011  -0.012   0.013   0.044  -0.047   0.010   0.040
  0.401  -0.061  -0.076   0.002   0.044   0.025   0.000   0.041
  0.113  -0.020  -0.009   0.012  -0.011   0.049   0.009  -0.009
  0.040   0.011  -0.000  -0.053  -0.013   0.016  -0.048  -0.015
 -0.201  -0.015  -0.043  -0.022   0.002  -0.013  -0.018  -0.001
 -0.059   0.000  -0.007  -0.024  -0.017   0.033  -0.025  -0.014
 -0.392  -0.030  -0.056  -0.013  -0.003   0.005  -0.015   0.001
 -0.111  -0.003  -0.011  -0.028   0.013  -0.008  -0.028   0.011
  0.006  -0.000  -0.016   0.002  -0.012  -0.008   0.001  -0.011
  0.012   0.000  -0.032   0.012  -0.006  -0.021   0.007  -0.005
  0.009   0.000  -0.026   0.009  -0.003  -0.007   0.007  -0.005
  0.002  -0.000  -0.005   0.007   0.004  -0.008   0.007   0.002
 -0.005  -0.000   0.018  -0.007  -0.012  -0.018  -0.006  -0.015
 -0.002   0.001   0.011  -0.009  -0.017  -0.008  -0.006  -0.015
 -0.011   0.000   0.034  -0.016  -0.008   0.005  -0.014  -0.007
 -0.012  -0.006  -0.001   0.024   0.065   0.039   0.018   0.056
 -0.020  -0.013  -0.003   0.038   0.039   0.152   0.023   0.033
 -0.012  -0.011  -0.004  -0.022   0.066   0.044  -0.021   0.052
 -0.002  -0.001   0.004  -0.066  -0.006  -0.039  -0.053  -0.006
  0.003   0.008  -0.011   0.044   0.191   0.107   0.036   0.152
 -0.003   0.002  -0.014   0.008   0.122   0.144   0.011   0.102
  0.012   0.013   0.002   0.089   0.043   0.009   0.074   0.037
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.004  -0.001  -0.001  -0.001   0.001   0.001   0.002  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.002
 -0.003   0.838   0.002  -0.044   0.273   0.227   0.049  -0.293  -0.244  -0.002   0.008   0.006   0.087  -0.097   0.026  -0.155
  0.004   0.002   0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000   0.000   0.002
 -0.001  -0.044   0.000   2.937   0.249  -0.084  -1.006  -0.263   0.089   0.028   0.006  -0.002   0.024  -0.036   0.064   0.038
 -0.001   0.273  -0.000   0.249   3.444   0.883  -0.263  -1.556  -0.947   0.006   0.041   0.024   0.130   0.082   0.023  -0.018
 -0.001   0.227   0.001  -0.084   0.883   3.369   0.089  -0.947  -1.470  -0.002   0.024   0.039   0.050   0.119   0.024   0.085
  0.001   0.049  -0.000  -1.006  -0.263   0.089   1.083   0.277  -0.094  -0.028  -0.007   0.003  -0.026   0.039  -0.070  -0.042
  0.001  -0.293  -0.000  -0.263  -1.556  -0.947   0.277   1.679   1.014  -0.007  -0.043  -0.025  -0.142  -0.090  -0.024   0.022
  0.002  -0.244  -0.001   0.089  -0.947  -1.470  -0.094   1.014   1.579   0.003  -0.026  -0.040  -0.054  -0.129  -0.026  -0.091
 -0.000  -0.002   0.000   0.028   0.006  -0.002  -0.028  -0.007   0.003   0.001   0.000  -0.000   0.001  -0.002   0.003   0.002
 -0.000   0.008  -0.000   0.006   0.041   0.024  -0.007  -0.043  -0.026   0.000   0.001   0.001   0.005   0.003  -0.000  -0.002
  0.000   0.006   0.000  -0.002   0.024   0.039   0.003  -0.025  -0.040  -0.000   0.001   0.001   0.001   0.004   0.001   0.001
  0.000   0.087   0.000   0.024   0.130   0.050  -0.026  -0.142  -0.054   0.001   0.005   0.001   1.939  -0.013  -0.070  -0.141
 -0.001  -0.097   0.000  -0.036   0.082   0.119   0.039  -0.090  -0.129  -0.002   0.003   0.004  -0.013   2.021  -0.015  -0.047
 -0.000   0.026   0.000   0.064   0.023   0.024  -0.070  -0.024  -0.026   0.003  -0.000   0.001  -0.070  -0.015   1.971  -0.120
 -0.002  -0.155   0.002   0.038  -0.018   0.085  -0.042   0.022  -0.091   0.002  -0.002   0.001  -0.141  -0.047  -0.120   1.745
 -0.000  -0.010   0.001   0.074   0.024  -0.093  -0.081  -0.025   0.102   0.003   0.000  -0.004  -0.080  -0.018  -0.067  -0.144
  0.000  -0.004  -0.000  -0.039  -0.040  -0.014   0.042   0.044   0.015  -0.001  -0.001  -0.000  -0.039  -0.006   0.003   0.005
 -0.001   0.024   0.000  -0.000  -0.043  -0.045   0.000   0.047   0.048   0.000  -0.001  -0.001  -0.006  -0.041   0.000   0.007
 -0.000   0.021   0.000  -0.036   0.009   0.020   0.039  -0.010  -0.022  -0.001   0.000   0.001   0.003   0.001  -0.034   0.010
 -0.002   0.097   0.000  -0.043   0.069   0.064   0.046  -0.076  -0.071  -0.001   0.002   0.002   0.004   0.008   0.009  -0.010
 -0.000   0.029   0.000  -0.038   0.041   0.078   0.040  -0.045  -0.085  -0.001   0.001   0.002   0.005   0.006   0.007   0.013
  0.000  -0.001  -0.000  -0.005  -0.005  -0.002   0.006   0.006   0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.003   0.000  -0.001  -0.006  -0.006   0.000   0.006   0.006   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.001
  0.000   0.002   0.000  -0.004   0.001   0.003   0.005  -0.001  -0.003  -0.000   0.000   0.000   0.000   0.000   0.000   0.002
  0.000   0.012   0.000  -0.005   0.008   0.008   0.006  -0.010  -0.009  -0.000   0.000   0.000   0.001   0.001   0.002   0.004
  0.000   0.004   0.000  -0.004   0.005   0.010   0.005  -0.006  -0.011  -0.000   0.000   0.000   0.001   0.000   0.000   0.003
 -0.001   0.009   0.000  -0.010  -0.008  -0.005   0.008   0.006   0.006  -0.000  -0.000  -0.000   0.003   0.001   0.001  -0.002
 -0.003   0.017   0.000  -0.034  -0.014  -0.030   0.028   0.015   0.023  -0.001  -0.000  -0.001   0.004   0.003   0.001   0.000
 -0.002   0.013   0.000  -0.006  -0.016  -0.016   0.007   0.011   0.015  -0.000  -0.000  -0.000   0.000   0.002   0.001  -0.001
 -0.000   0.008   0.000   0.015   0.013   0.033  -0.011  -0.013  -0.029   0.000   0.000   0.001   0.003  -0.001   0.005  -0.000
  0.001  -0.021  -0.000  -0.015  -0.078  -0.053   0.013   0.069   0.054  -0.000  -0.002  -0.001  -0.004  -0.004   0.002  -0.009
  0.000  -0.028  -0.000   0.010  -0.056  -0.072  -0.008   0.053   0.065   0.000  -0.001  -0.002  -0.003  -0.004  -0.003  -0.007
  0.002  -0.025  -0.000  -0.018  -0.017  -0.014   0.014   0.016   0.013  -0.000  -0.000  -0.000  -0.003   0.001  -0.003  -0.006
 -0.000   0.000   0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.001   0.001   0.000  -0.005  -0.001  -0.004   0.001   0.001   0.002  -0.000  -0.000  -0.000  -0.001  -0.001   0.000   0.000
 -0.000   0.001   0.000  -0.001  -0.004  -0.002   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.000   0.000   0.003   0.000   0.005  -0.001  -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001   0.001
  0.000  -0.001  -0.000  -0.001  -0.010  -0.004   0.001   0.005   0.004  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.002
  0.000  -0.002  -0.000   0.002  -0.005  -0.008  -0.000   0.004   0.004   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.002
  0.000  -0.001  -0.000  -0.002  -0.001  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001  -0.056   0.001   0.047  -0.031  -0.045  -0.053   0.033   0.049   0.001  -0.001  -0.002   0.078   0.010   0.059   0.115
 -0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001
  0.001   0.047  -0.000  -0.031   0.027   0.031   0.032  -0.031  -0.037  -0.002   0.001   0.001  -0.049  -0.008  -0.039  -0.066
  0.000  -0.031   0.000   0.027  -0.036  -0.038  -0.031   0.030   0.035   0.001  -0.002  -0.002   0.048   0.015   0.040   0.086
 -0.000  -0.045   0.000   0.031  -0.038  -0.049  -0.037   0.035   0.045   0.001  -0.002  -0.003   0.063   0.012   0.049   0.104
 -0.001  -0.053   0.000   0.032  -0.031  -0.037  -0.032   0.035   0.043   0.001  -0.001  -0.001   0.053   0.009   0.043   0.072
 -0.000   0.033  -0.000  -0.031   0.030   0.035   0.035  -0.023  -0.031  -0.001   0.001   0.001  -0.051  -0.017  -0.044  -0.093
  0.000   0.049  -0.000  -0.037   0.035   0.045   0.043  -0.031  -0.041  -0.001   0.001   0.002  -0.068  -0.013  -0.053  -0.113
  0.000   0.001  -0.000  -0.002   0.001   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.001  -0.002
  0.000  -0.001   0.000   0.001  -0.002  -0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001   0.003
  0.000  -0.002   0.000   0.001  -0.002  -0.003  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.002   0.000   0.002   0.004
  0.000   0.078  -0.000  -0.049   0.048   0.063   0.053  -0.051  -0.068  -0.002   0.001   0.002  -0.092  -0.018  -0.071  -0.148
  0.000   0.010  -0.000  -0.008   0.015   0.012   0.009  -0.017  -0.013  -0.000   0.001   0.000  -0.018  -0.005  -0.014  -0.032
  0.000   0.059  -0.000  -0.039   0.040   0.049   0.043  -0.044  -0.053  -0.001   0.001   0.002  -0.071  -0.014  -0.056  -0.117
  0.000   0.115  -0.001  -0.066   0.086   0.104   0.072  -0.093  -0.113  -0.002   0.003   0.004  -0.148  -0.032  -0.117  -0.248
  0.000   0.067  -0.000  -0.045   0.050   0.052   0.049  -0.054  -0.057  -0.002   0.002   0.002  -0.081  -0.017  -0.064  -0.133
  0.000  -0.007   0.000   0.005  -0.004  -0.005  -0.005   0.004   0.005   0.000  -0.000  -0.000   0.013   0.002   0.007   0.017
  0.001  -0.002   0.000   0.002  -0.001  -0.001  -0.002   0.001   0.001   0.000  -0.000  -0.000   0.002   0.004   0.002   0.006
  0.000  -0.006   0.000   0.005  -0.004  -0.004  -0.005   0.004   0.004   0.000  -0.000  -0.000   0.008   0.002   0.011   0.015
  0.002  -0.014   0.000   0.010  -0.008  -0.010  -0.011   0.008   0.010   0.000  -0.000  -0.000   0.018   0.006   0.015   0.036
  0.001  -0.007   0.000   0.005  -0.004  -0.005  -0.005   0.004   0.005   0.000  -0.000  -0.000   0.010   0.003   0.007   0.017
 -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001  -0.001   0.000   0.001  -0.000  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001   0.000   0.001   0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001   0.001
 -0.000   0.001   0.000   0.002  -0.000   0.002   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.002
 -0.000   0.000   0.000   0.004   0.001   0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.002  -0.000  -0.001  -0.003
  0.000   0.001   0.000   0.002   0.003   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001  -0.002  -0.001
  0.000   0.000   0.000  -0.001   0.002  -0.003   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.002  -0.001
 -0.001   0.001  -0.000  -0.002   0.006   0.002   0.002   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.003  -0.006
 -0.001   0.003  -0.000  -0.004   0.003   0.007   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.004   0.000  -0.003  -0.009
 -0.001  -0.001  -0.000  -0.002  -0.000   0.002   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.003  -0.000   0.002  -0.001
 -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.001   0.001   0.003  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.001   0.004   0.002   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.003   0.003   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0039: real time      0.0039
    FORNL :  cpu time      0.3002: real time      0.3012
    STRESS:  cpu time      2.7260: real time      2.7333
    FORCOR:  cpu time      0.3950: real time      0.3962
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1019.70505  1019.70505  1019.70505
  Ewald    -715.89180  -459.38841 -3928.03783  -667.15914  -145.82935 -1717.47441
  Hartree 22433.59409 22589.99165 19588.71155  -721.43369  -169.32388 -1886.57288
  E(xc)   -4576.16033 -4576.60149 -4575.19294    -0.45065     0.41156    -0.53470
  Local  -37132.19969-37540.10072-31075.65350  1390.00113   316.13678  3623.87112
  n-local   460.03613   448.23711   435.00205     9.07532    -2.25840     4.57636
  augment  3752.22870  3752.63559  3753.09041    -0.09136    -1.11522    -6.51231
  Kinetic 14758.75034 14765.41986 14782.19588    -8.90422     1.66707   -17.04234
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06249    -0.10136    -0.17932     1.03739    -0.31144     0.31085
  in kB       0.04460    -0.07234    -0.12799     0.74041    -0.22228     0.22186
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2244.80
      direct lattice vectors                 reciprocal lattice vectors
    13.642866295  0.298512307  0.187302102     0.072414543  0.040907292 -0.000818252
    -6.564323636 11.617728064 -0.125514463    -0.001865502  0.085025311  0.000372066
     0.190342174 -0.057055081 13.992720730    -0.000986052  0.000215104  0.071480020

  length of vectors
    13.647417061 13.344575828 13.994131587     0.083174168  0.085046588  0.071487145


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.452E+03 0.663E+02 0.111E+03   -.461E+03 -.671E+02 -.121E+03   0.823E+01 0.848E+00 0.986E+01
   -.407E+02 0.278E+03 0.243E+03   0.347E+02 -.276E+03 -.241E+03   0.594E+01 -.123E+01 -.195E+01
   -.391E+02 -.244E+03 -.137E+03   0.392E+02 0.255E+03 0.139E+03   -.117E+00 -.115E+02 -.236E+01
   -.184E+03 -.302E+03 0.137E+03   0.184E+03 0.304E+03 -.137E+03   0.890E+00 -.155E+01 0.579E+00
   -.233E+03 0.140E+03 -.107E+04   0.239E+03 -.131E+03 0.110E+04   -.558E+01 -.838E+01 -.337E+02
   -.341E+02 -.294E+03 -.219E+03   0.324E+02 0.294E+03 0.222E+03   0.141E+01 0.406E+00 -.276E+01
   -.284E+03 -.203E+03 0.266E+03   0.286E+03 0.204E+03 -.267E+03   -.178E+01 -.613E-01 0.109E+01
   -.636E+00 0.402E+03 0.355E+03   -.757E+01 -.394E+03 -.343E+03   0.817E+01 -.761E+01 -.118E+02
   0.243E+02 0.341E+03 0.219E+03   -.235E+02 -.340E+03 -.218E+03   -.736E+00 -.169E+01 -.100E+01
   -.195E+03 -.170E+03 0.634E+02   0.196E+03 0.164E+03 -.688E+02   -.530E+00 0.614E+01 0.544E+01
   0.558E+02 0.297E+03 0.146E+03   -.443E+02 -.297E+03 -.147E+03   -.115E+02 -.467E+00 0.109E+01
   -.228E+03 -.842E+02 -.258E+03   0.234E+03 0.763E+02 0.258E+03   -.632E+01 0.798E+01 -.155E+00
   0.187E+02 -.254E+03 -.134E+03   -.229E+02 0.253E+03 0.133E+03   0.422E+01 0.122E+01 0.426E+00
   0.252E+03 -.285E+02 0.273E+03   -.253E+03 0.305E+02 -.266E+03   0.591E+00 -.209E+01 -.716E+01
   -.281E+03 -.134E+03 0.179E+03   0.281E+03 0.134E+03 -.187E+03   0.492E+00 0.656E+00 0.856E+01
   0.590E+01 0.383E+03 0.306E+03   -.198E+01 -.386E+03 -.312E+03   -.396E+01 0.374E+01 0.658E+01
   -.163E+03 0.216E+02 -.318E+03   0.164E+03 -.254E+02 0.318E+03   -.564E+00 0.376E+01 0.168E-01
   -.327E+03 0.176E+03 -.263E+03   0.328E+03 -.180E+03 0.255E+03   -.401E+00 0.420E+01 0.840E+01
   0.252E+03 -.368E+02 0.298E+03   -.253E+03 0.402E+02 -.286E+03   0.737E+00 -.331E+01 -.120E+02
   0.300E+03 -.232E+03 0.179E+03   -.291E+03 0.229E+03 -.189E+03   -.895E+01 0.316E+01 0.966E+01
   -.271E+02 -.291E+03 -.244E+03   0.170E+02 0.293E+03 0.246E+03   0.101E+02 -.234E+01 -.121E+01
   0.215E+03 0.152E+03 -.144E+03   -.216E+03 -.146E+03 0.148E+03   0.263E+00 -.603E+01 -.452E+01
   -.197E+02 -.367E+03 -.320E+03   0.194E+02 0.364E+03 0.308E+03   0.300E+00 0.333E+01 0.116E+02
   0.138E+03 0.538E+02 -.867E+02   -.141E+03 -.529E+02 0.920E+02   0.266E+01 -.698E+00 -.552E+01
   0.546E+02 0.172E+03 -.917E+02   -.522E+02 -.176E+03 0.913E+02   -.247E+01 0.357E+01 0.416E+00
   -.774E+02 -.201E+03 -.111E+03   0.818E+02 0.202E+03 0.108E+03   -.463E+01 -.127E+01 0.308E+01
   0.784E+02 -.126E+03 0.115E+03   -.824E+02 0.129E+03 -.112E+03   0.421E+01 -.319E+01 -.347E+01
   0.123E+03 -.121E+03 0.207E+03   -.125E+03 0.120E+03 -.206E+03   0.254E+01 0.612E+00 -.119E+01
   -.767E+02 0.520E+02 -.125E+03   0.768E+02 -.507E+02 0.132E+03   -.114E+00 -.129E+01 -.670E+01
   -.106E+03 0.131E+03 -.114E+03   0.102E+03 -.129E+03 0.109E+03   0.430E+01 -.157E+01 0.530E+01
   -.793E+02 0.101E+03 -.107E+03   0.781E+02 -.101E+03 0.105E+03   0.117E+01 -.554E-01 0.127E+01
   0.834E+02 0.115E+03 0.101E+03   -.812E+02 -.116E+03 -.962E+02   -.225E+01 0.138E+01 -.535E+01
   -.115E+03 -.711E+02 0.895E+02   0.112E+03 0.752E+02 -.873E+02   0.320E+01 -.440E+01 -.235E+01
   -.961E+02 -.439E+01 0.104E+03   0.975E+02 0.228E+01 -.103E+03   -.140E+01 0.208E+01 -.163E+01
   0.134E+03 -.810E+01 -.928E+02   -.129E+03 0.287E+01 0.917E+02   -.576E+01 0.547E+01 0.112E+01
   0.614E+02 -.669E+02 0.911E+02   -.600E+02 0.670E+02 -.974E+02   -.159E+01 -.346E+00 0.654E+01
   0.907E+02 0.996E+02 -.472E+02   -.887E+02 -.953E+02 0.486E+02   -.222E+01 -.465E+01 -.147E+01
   -.140E+03 0.225E+03 -.120E+03   0.179E+03 -.223E+03 0.121E+03   -.392E+02 -.123E+01 -.436E+00
   -.221E+03 0.216E+03 -.894E+02   0.239E+03 -.234E+03 0.851E+02   -.188E+02 0.173E+02 0.435E+01
   0.104E+03 -.127E+03 -.332E+03   -.880E+02 0.137E+03 0.359E+03   -.161E+02 -.978E+01 -.272E+02
   -.625E+02 -.240E+03 0.352E+03   0.785E+02 0.245E+03 -.376E+03   -.160E+02 -.452E+01 0.243E+02
   0.271E+03 -.423E+02 0.348E+03   -.286E+03 0.622E+02 -.375E+03   0.152E+02 -.200E+02 0.267E+02
   -.323E+02 -.324E+02 -.270E+03   0.573E+02 0.456E+02 0.284E+03   -.251E+02 -.133E+02 -.140E+02
   -.779E+02 -.101E+03 0.277E+03   0.989E+02 0.814E+02 -.293E+03   -.212E+02 0.194E+02 0.165E+02
   0.709E+02 -.175E+03 -.166E+03   -.426E+02 0.195E+03 0.167E+03   -.284E+02 -.198E+02 -.646E+00
   0.250E+03 -.222E+03 0.128E+03   -.270E+03 0.240E+03 -.127E+03   0.199E+02 -.184E+02 -.139E+01
   0.150E+03 -.162E+03 0.104E+03   -.164E+03 0.183E+03 -.997E+02   0.143E+02 -.212E+02 -.477E+01
   -.312E+03 -.115E+03 -.258E+03   0.319E+03 0.883E+02 0.259E+03   -.763E+01 0.267E+02 -.839E+00
   -.101E+03 -.752E+02 0.431E+03   0.125E+03 0.655E+02 -.447E+03   -.242E+02 0.963E+01 0.168E+02
   0.766E+02 0.842E+02 -.339E+03   -.957E+02 -.662E+02 0.361E+03   0.192E+02 -.181E+02 -.218E+02
   -.603E+02 0.114E+03 0.264E+03   0.365E+02 -.129E+03 -.281E+03   0.238E+02 0.147E+02 0.168E+02
   0.696E+02 0.125E+03 -.402E+03   -.890E+02 -.113E+03 0.431E+03   0.194E+02 -.121E+02 -.298E+02
   -.594E+02 0.132E+03 0.217E+03   0.383E+02 -.140E+03 -.227E+03   0.212E+02 0.845E+01 0.981E+01
   0.107E+03 0.125E+03 -.316E+03   -.126E+03 -.110E+03 0.337E+03   0.200E+02 -.150E+02 -.214E+02
   0.959E+02 0.131E+03 0.458E+03   -.101E+03 -.140E+03 -.483E+03   0.513E+01 0.918E+01 0.242E+02
   -.129E+03 -.516E+02 -.189E+03   0.124E+03 0.481E+02 0.209E+03   0.418E+01 0.345E+01 -.200E+02
   -.589E+02 -.111E+03 -.165E+03   0.536E+02 0.110E+03 0.176E+03   0.523E+01 0.141E+01 -.110E+02
   0.369E+03 0.101E+03 0.173E+03   -.393E+03 -.130E+03 -.180E+03   0.248E+02 0.289E+02 0.718E+01
   -.661E+02 0.485E+03 0.268E+02   0.827E+02 -.513E+03 -.197E+02   -.166E+02 0.283E+02 -.721E+01
   -.340E+03 -.230E+03 -.555E+02   0.347E+03 0.243E+03 0.719E+02   -.722E+01 -.126E+02 -.165E+02
   0.282E+03 0.149E+03 0.175E+03   -.301E+03 -.178E+03 -.184E+03   0.185E+02 0.297E+02 0.921E+01
   -.173E+03 0.295E+03 0.417E+02   0.207E+03 -.309E+03 -.389E+02   -.345E+02 0.136E+02 -.276E+01
   0.331E+03 -.196E+03 -.132E+03   -.352E+03 0.187E+03 0.161E+03   0.206E+02 0.879E+01 -.291E+02
   -.611E+02 0.408E+03 -.550E+02   0.832E+02 -.424E+03 0.732E+02   -.221E+02 0.162E+02 -.183E+02
   0.521E+02 -.415E+03 0.917E+02   -.738E+02 0.429E+03 -.117E+03   0.217E+02 -.141E+02 0.250E+02
   -.349E+03 0.142E+03 0.487E+02   0.375E+03 -.133E+03 -.697E+02   -.265E+02 -.928E+01 0.210E+02
   0.916E+02 -.416E+03 0.137E+03   -.113E+03 0.435E+03 -.164E+03   0.218E+02 -.185E+02 0.267E+02
   0.907E+02 -.363E+03 0.205E+02   -.119E+03 0.381E+03 -.350E+02   0.283E+02 -.183E+02 0.146E+02
   -.320E+03 -.315E+03 -.245E+03   0.333E+03 0.332E+03 0.262E+03   -.130E+02 -.169E+02 -.170E+02
   -.367E+03 0.251E+02 -.746E+02   0.393E+03 -.361E+01 0.671E+02   -.257E+02 -.215E+02 0.748E+01
   0.309E+03 0.242E+03 -.238E+02   -.293E+03 -.269E+03 0.392E+01   -.167E+02 0.274E+02 0.200E+02
   0.113E+03 0.183E+03 0.163E+03   -.113E+03 -.187E+03 -.174E+03   0.459E+00 0.431E+01 0.117E+02
   0.916E+02 0.190E+03 0.212E+03   -.116E+03 -.180E+03 -.214E+03   0.242E+02 -.986E+01 0.143E+01
   -.929E+02 -.273E+03 -.257E+03   0.103E+03 0.284E+03 0.268E+03   -.975E+01 -.110E+02 -.109E+02
   -.770E+02 -.347E+03 -.380E+03   0.786E+02 0.364E+03 0.398E+03   -.133E+01 -.169E+02 -.179E+02
   0.240E+03 0.178E+03 -.295E+03   -.270E+03 -.163E+03 0.315E+03   0.305E+02 -.158E+02 -.197E+02
   -.101E+03 0.238E+03 0.362E+03   0.923E+02 -.254E+03 -.394E+03   0.846E+01 0.160E+02 0.314E+02
   -.158E+03 -.296E+03 0.366E+03   0.175E+03 0.298E+03 -.396E+03   -.165E+02 -.220E+01 0.298E+02
   0.115E+03 0.360E+03 -.315E+03   -.135E+03 -.363E+03 0.332E+03   0.200E+02 0.262E+01 -.168E+02
   0.720E+02 0.388E+03 0.254E+03   -.745E+02 -.407E+03 -.263E+03   0.250E+01 0.187E+02 0.926E+01
   0.171E+03 0.965E+02 -.272E+03   -.186E+03 -.106E+03 0.305E+03   0.155E+02 0.919E+01 -.328E+02
   -.984E+02 -.844E+02 0.363E+03   0.116E+03 0.614E+02 -.389E+03   -.182E+02 0.232E+02 0.263E+02
   -.364E+03 -.972E+02 0.466E+03   0.384E+03 0.972E+02 -.491E+03   -.194E+02 -.111E+00 0.252E+02
   -.121E+02 -.289E+03 -.388E+03   0.357E+02 0.303E+03 0.415E+03   -.236E+02 -.144E+02 -.273E+02
   0.972E+02 0.370E+03 0.387E+03   -.107E+03 -.386E+03 -.403E+03   0.964E+01 0.161E+02 0.163E+02
   0.150E+03 -.414E+02 0.333E+03   -.139E+03 0.632E+02 -.351E+03   -.106E+02 -.218E+02 0.175E+02
   -.132E+03 -.136E+02 -.392E+03   0.125E+03 -.704E+01 0.416E+03   0.737E+01 0.207E+02 -.238E+02
   0.276E+03 -.152E+03 0.332E+03   -.274E+03 0.178E+03 -.342E+03   -.121E+01 -.267E+02 0.973E+01
   0.870E+02 0.537E+02 0.308E+03   -.691E+02 -.340E+02 -.323E+03   -.178E+02 -.196E+02 0.148E+02
   -.110E+03 -.249E+02 -.338E+03   0.969E+02 0.555E+01 0.357E+03   0.127E+02 0.194E+02 -.191E+02
   -.256E+03 0.113E+03 -.297E+03   0.255E+03 -.139E+03 0.312E+03   0.123E+01 0.265E+02 -.146E+02
   0.330E+03 -.347E+03 0.133E+03   -.349E+03 0.364E+03 -.142E+03   0.192E+02 -.174E+02 0.903E+01
   0.214E+03 -.399E+03 0.606E+02   -.224E+03 0.420E+03 -.636E+02   0.956E+01 -.219E+02 0.294E+01
   0.757E+02 0.162E+03 -.179E+03   -.677E+02 -.160E+03 0.175E+03   -.803E+01 -.182E+01 0.440E+01
   -.186E+03 -.365E+02 -.232E+03   0.189E+03 0.351E+02 0.227E+03   -.229E+01 0.143E+01 0.478E+01
   0.634E+02 0.325E+03 0.417E+01   -.731E+02 -.314E+03 -.272E+02   0.975E+01 -.112E+02 0.231E+02
   0.295E+03 0.212E+03 -.846E+02   -.317E+03 -.228E+03 0.644E+02   0.216E+02 0.155E+02 0.202E+02
   -.348E+03 -.278E+02 -.609E+02   0.368E+03 0.329E+02 0.370E+02   -.196E+02 -.519E+01 0.240E+02
   -.378E+03 -.366E+02 -.207E+02   0.396E+03 0.496E+02 -.823E+01   -.177E+02 -.130E+02 0.290E+02
   0.104E+03 -.338E+03 -.320E+02   -.116E+03 0.347E+03 0.568E+01   0.113E+02 -.978E+01 0.264E+02
   0.341E+03 0.198E+01 0.438E+02   -.361E+03 -.118E+02 -.172E+02   0.196E+02 0.988E+01 -.267E+02
   -.944E+01 0.119E+03 0.138E+02   0.508E+01 -.117E+03 0.134E+02   0.438E+01 -.197E+01 -.272E+02
   0.645E+03 -.215E+02 0.119E+03   -.681E+03 0.140E+02 -.946E+02   0.361E+02 0.755E+01 -.240E+02
   0.300E+03 0.476E+02 0.995E+01   -.328E+03 -.604E+02 -.132E+02   0.284E+02 0.129E+02 0.322E+01
   -.331E+03 0.343E+03 -.105E+03   0.349E+03 -.358E+03 0.114E+03   -.172E+02 0.154E+02 -.871E+01
   -.226E+03 0.509E+03 -.348E+02   0.237E+03 -.535E+03 0.390E+02   -.112E+02 0.257E+02 -.417E+01
   -.213E+03 -.208E+03 0.634E+02   0.226E+03 0.210E+03 -.379E+02   -.129E+02 -.223E+01 -.256E+02
   -.239E+03 -.179E+03 0.998E+02   0.257E+03 0.191E+03 -.781E+02   -.179E+02 -.113E+02 -.218E+02
   0.108E+02 -.398E+02 -.955E+02   -.203E+02 0.274E+02 0.991E+02   0.953E+01 0.124E+02 -.361E+01
 -----------------------------------------------------------------------------------------------
   -.194E+02 -.768E+01 -.175E+02   0.810E-12 -.853E-13 0.568E-13   0.196E+02 0.691E+01 0.169E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.31793      4.00191      5.38238        -0.020334     -0.002063     -0.001565
     -1.12247      5.13421      7.60005        -0.030019      0.028796     -0.036569
     12.04716      3.00468      1.46896        -0.090198     -0.007972     -0.041955
      3.26381      7.74428      7.91959         0.062032     -0.004797     -0.033197
      4.58761      3.98211      8.22020        -0.000999      0.004352      0.020610
     -1.13619     10.33897     10.68505        -0.304619     -0.034672     -0.085130
      8.46009      6.74232      3.19691        -0.063576      0.139545     -0.081497
      8.35516      1.60958      3.29367        -0.039562     -0.031670     -0.086920
      8.71496      9.10696     12.79896        -0.004288     -0.052202     -0.083271
     -3.53682     11.39911     12.58534         0.105664      0.009042     -0.013516
      5.62282      8.84141     12.66559         0.024313     -0.033502      0.033293
     -5.08953      9.09887      1.66142        -0.014960      0.018158     -0.009510
      1.57082      2.89969      1.30069         0.012194     -0.014727      0.005454
     12.30602      2.85398     12.46427        -0.016202     -0.025000     -0.009002
      9.86385      4.26847      3.37705         0.014756      0.043032     -0.027758
      5.27629      1.70226      3.17532        -0.035188      0.030399     -0.006652
      1.65231      5.13191     10.99666        -0.022195     -0.046351     -0.015641
      8.72020      1.36642      6.21906         0.012657     -0.023786     -0.007513
     -1.08549     10.46537      7.63971         0.017073      0.016037      0.038609
      5.47772      6.81497      3.27160         0.027517     -0.001640     -0.011419
      1.87473     10.50160     10.94651        -0.088311      0.017864      0.003362
     -2.60748      7.80746     10.57915         0.014275      0.001629     -0.026613
      8.66320      6.57755      6.35603         0.020217      0.002736      0.008607
     -1.36917      5.04762     10.75072        -0.182734      0.271715     -0.025268
      5.57758      1.59058      6.41119         0.002926      0.010465      0.058566
      5.69964      6.44130      6.52717        -0.067433     -0.012547     -0.016994
     -2.65388      7.72896      7.42668        -0.008770     -0.091633      0.040548
      3.61873      4.32113      2.80027        -0.013162      0.074512     -0.045348
      3.25181      7.74003     11.11496        -0.019425      0.070225      0.017913
     10.25215      4.11154      6.47751         0.065226     -0.025418     -0.024765
      2.97294      0.26296      1.83383        -0.047974      0.056450      0.022979
      1.80737      5.24048      7.76832         0.041904     -0.083712     -0.013732
      2.06064     10.40442      7.76049        -0.030301     -0.057604      0.057780
      1.86952      2.45898     12.18724         0.036405     -0.098961     -0.026982
      5.33455      9.37983      1.72784        -0.011879      0.015280     -0.027615
      4.29180     11.66161     12.32425        -0.096178     -0.256085      0.005330
     10.64590      0.40893      1.46525        -0.076501     -0.121828      0.031556
     11.89787      1.24995      1.44611         0.089818      0.085528     -0.008664
     -1.14649      8.71387     10.46940         0.031275     -0.021552     -0.012922
     -0.01945      5.26046     11.43280         0.085595     -0.011982      0.027644
     -1.61218      6.56792      7.03393         0.009064     -0.009257     -0.003634
      2.14360      6.70134      7.31314         0.024236      0.044259     -0.012377
      7.05876      1.81468      6.66491        -0.036481      0.003574     -0.008283
      5.10977     10.42295     12.06999        -0.068845      0.144288     -0.000066
      6.76367      9.83298      1.76545         0.049541      0.016991      0.004224
     -4.98210     10.44089     12.65537        -0.042042     -0.009642      0.022213
      8.51627      3.17721      3.49514        -0.008215      0.026036      0.011510
      5.38884      4.90572      6.77285         0.016537      0.007080     -0.016363
      4.70199      3.24925      2.54868         0.041264     -0.050013      0.014637
      2.45451      8.94772     11.53841         0.024305     -0.078199     -0.006475
      0.63716     10.09599      7.35253        -0.007399     -0.010297     -0.020762
      9.34343      5.13842      7.15597        -0.037088      0.043677      0.005670
      0.35553      2.33232     12.00430         0.009024     -0.010035     -0.015736
      2.08834      1.47868      2.14778         0.022756     -0.039306     -0.010930
      6.97625      6.54189      2.54918        -0.001319     -0.002756      0.030302
     11.11671      3.36736      2.66570        -0.005455     -0.003548     -0.020738
     -2.25565     10.72132     11.73529        -0.006045      0.000198      0.005719
     -1.90346      3.66001     11.02391        -0.021412     -0.094921      0.013819
     -1.98907      3.89185      7.04785        -0.006610     -0.009294     -0.014239
      4.71154      7.23849      7.43371        -0.045173      0.020175      0.027779
      5.14780      0.15371      6.58785         0.019030      0.028346     -0.018322
      4.67183      7.76922     11.62038        -0.034254     -0.020716     -0.006595
      4.91779      8.44264      2.84035        -0.008578     -0.028797      0.047937
      4.22987      0.39755      2.71395         0.022445      0.013777      0.028130
     -3.85580      7.57528      6.51328        -0.047924     -0.021191     -0.049985
      2.37078      3.61442     11.30127        -0.028646      0.026495     -0.017441
      2.51349      4.29781      1.76779         0.005727      0.001230      0.004853
      2.96976     11.69070     11.60602         0.049634      0.010391      0.031709
      8.83627      8.30421      3.12386        -0.009771     -0.068727      0.031014
      2.63194     11.63097      7.10454         0.030057      0.094623     -0.052092
      2.91552      4.29276      7.30758        -0.056274      0.049013      0.017921
     -3.95603      8.29532     11.45477        -0.059677      0.033145      0.053640
      9.41621      1.01134      2.08227        -0.003139      0.016505      0.015319
     -0.08670      3.05221      1.54280         0.037235      0.009936      0.017441
      0.27709     10.84276     11.25471         0.290297      0.044690      0.068007
     -2.33418      6.13144     11.11114         0.144836     -0.186580     -0.044955
      0.44945      4.89873      7.10135         0.043047      0.005732     -0.007368
      2.94757      9.17787      7.26540         0.028063     -0.029554     -0.006239
      4.77808      2.50067      7.40491         0.036390     -0.048359     -0.039162
      7.24631      8.50537     12.51137         0.020952      0.014014      0.003172
      4.39873     10.67863      2.05808        -0.024454      0.085279     -0.010813
      2.58233      1.20413     11.75843        -0.056666      0.083154      0.029286
      9.55765      5.75304      2.58197         0.042129     -0.074695     -0.000425
      7.04876      6.79815      7.08052         0.077882     -0.003452      0.009647
      6.87752      1.24036      2.82232         0.050033      0.007907      0.013266
     -1.94253      9.02556      7.12428         0.048244      0.074204     -0.033603
      2.57391      6.46780     11.56600         0.011441      0.017678      0.016140
      4.25572      5.70604      2.76727        -0.037685     -0.035671      0.012260
     11.63414      1.27745     12.15964         0.085465      0.158958     -0.026293
     -4.33107     10.61594      2.09136        -0.003491     -0.017400      0.004660
      9.75297      2.69819      6.70801         0.003613      0.008803     -0.002002
     11.75923      3.35781     13.99176         0.025636     -0.014495      0.041063
     -1.37875     11.01175      9.21039         0.028767     -0.015847     -0.032546
     -1.09418      5.12310      9.19652         0.014219     -0.020728      0.052257
      3.28404      7.71621      9.52355        -0.010356     -0.005723      0.038498
      5.16768      2.11921      5.00150         0.006774      0.004652      0.000249
      4.86781      8.89813      0.36132         0.000845     -0.005870     -0.015103
      3.35797      0.27104      0.35655         0.011922      0.002890     -0.017019
     10.53248      4.46376      5.04823        -0.016386     -0.000757      0.003112
      5.38782      6.74326      5.08755         0.011227     -0.001421      0.027965
     -3.05629      7.51821      8.85973        -0.001334      0.008014     -0.019367
      1.66925      5.26228      9.25228        -0.000933      0.009375      0.017521
      2.97675      4.04784      4.17891        -0.017739     -0.011343      0.045698
      3.84774     11.60624     13.87439         0.012855      0.010393     -0.029257
     -4.62872      8.48693      0.11803         0.008279     -0.004897      0.027482
      8.81584      0.81693      4.61125         0.008324     -0.007964      0.065814
      2.27801     10.45400      9.24703        -0.009654     -0.001720      0.028657
      2.19956      2.80286     13.62241        -0.036417      0.009495     -0.004617
      8.28577      6.29173      4.75558        -0.001671     -0.027863      0.081990
 -----------------------------------------------------------------------------------
    total drift:                                0.174014     -0.769669     -0.538660


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1000.95077907 eV

  energy  without entropy=    -1000.92630126  energy(sigma->0) =    -1000.93854017
 
 d Force =-0.3323022E-02[-0.101E-01, 0.342E-02]  d Energy =-0.3207721E-02-0.115E-03
 d Force = 0.8555379E+00[ 0.800E+00, 0.911E+00]  d Ewald  = 0.1150459E+01-0.295E+00


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


    POTLOK:  cpu time      2.2491: real time      2.2551


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


 stress matrix after NEB project (eV)
      0.06249      1.03791      0.31085
      1.03739     -0.10136     -0.30988
      0.31238     -0.31144     -0.17932
  FORCES: max atom, RMS     0.328419    0.091002
  FORCE total and by dimension    0.950094    0.304619
  Stress total and by dimension    1.608413    1.037906
 Steepest descent step on ions:
 trial-energy change:    0.003208  1 .order    0.003404   -0.003475    0.010284
  (g-gl).g = 0.348E-02      g.g   = 0.348E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.342E-02   g(Stress)= 0.541E-04 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.26947  (harmonic =   0.25258) maximal distance =0.00117201
 next E    = -1000.954459   (d E  =  -0.00047)


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


    WAVPRE:  cpu time      0.0158: real time      0.0166
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      42656.58 KBytes
  max/ min on nodes  :       1663.63        922.77

    ORTHCH:  cpu time      0.1748: real time      0.1752
    POTLOK:  cpu time      2.2282: real time      2.2341
    EDDIAG:  cpu time      0.5127: real time      0.5143
     LOOP+:  cpu time    522.4449: real time    523.9408


--------------------------------------- Ionic step        3  -------------------------------------------




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


    TRIAL :  cpu time      2.6587: real time      2.6662
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6663: real time      2.6737

 eigenvalue-minimisations  :  2810
 total energy-change (2. order) : 0.2589450E-02  (-0.8978171E-01)
 number of electron     770.9999820 magnetization      -0.4057664
 augmentation part      163.9596555 magnetization      -0.3630542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.62418252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71500846
  PAW double counting   =     84634.50017403   -92069.79772785
  entropy T*S    EENTRO =        -0.02526451
  eigenvalues    EBANDS =    -21653.58135358
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.94818960 eV

  energy without entropy =    -1000.92292509  energy(sigma->0) =    -1000.93555734


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




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


    TRIAL :  cpu time      3.4205: real time      3.4298
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.4225: real time      3.4319

 eigenvalue-minimisations  :  3850
 total energy-change (2. order) :-0.6678390E-02  (-0.6678390E-02)
 number of electron     770.9999820 magnetization      -0.4057664
 augmentation part      163.9596555 magnetization      -0.3630542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.62418252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71500846
  PAW double counting   =     84634.50017403   -92069.79772785
  entropy T*S    EENTRO =        -0.02526502
  eigenvalues    EBANDS =    -21653.58803145
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95486799 eV

  energy without entropy =    -1000.92960297  energy(sigma->0) =    -1000.94223548


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




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


    TRIAL :  cpu time      3.3031: real time      3.3111
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.3047: real time      3.3131

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.2489219E-03  (-0.2489219E-03)
 number of electron     770.9999820 magnetization      -0.4057664
 augmentation part      163.9596555 magnetization      -0.3630542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.62418252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71500846
  PAW double counting   =     84634.50017403   -92069.79772785
  entropy T*S    EENTRO =        -0.02526501
  eigenvalues    EBANDS =    -21653.58828039
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95511691 eV

  energy without entropy =    -1000.92985190  energy(sigma->0) =    -1000.94248441


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




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


    TRIAL :  cpu time      3.4620: real time      3.4702
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.4636: real time      3.4721

 eigenvalue-minimisations  :  3980
 total energy-change (2. order) :-0.2685658E-04  (-0.2685711E-04)
 number of electron     770.9999820 magnetization      -0.4057664
 augmentation part      163.9596555 magnetization      -0.3630542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.62418252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71500846
  PAW double counting   =     84634.50017403   -92069.79772785
  entropy T*S    EENTRO =        -0.02526501
  eigenvalues    EBANDS =    -21653.58830725
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95514377 eV

  energy without entropy =    -1000.92987876  energy(sigma->0) =    -1000.94251126


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




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


    TRIAL :  cpu time      3.2492: real time      3.2569
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      3.3899: real time      3.3983

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) :-0.2750370E-05  (-0.2750046E-05)
 number of electron     770.9999813 magnetization      -0.3613216
 augmentation part      163.9711819 magnetization      -0.3473891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.62418252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71500846
  PAW double counting   =     84634.50017403   -92069.79772785
  entropy T*S    EENTRO =        -0.02526501
  eigenvalues    EBANDS =    -21653.58831000
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95514652 eV

  energy without entropy =    -1000.92988151  energy(sigma->0) =    -1000.94251401


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




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


    POTLOK:  cpu time      0.4244: real time      0.4254
    SETDIJ:  cpu time      1.7834: real time      1.7876
    TRIAL :  cpu time      1.9107: real time      1.9155
    CORREC:  cpu time      3.0759: real time      3.0845
    CHARGE:  cpu time      0.1406: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      7.3357: real time      7.3573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6524373E-02  (-0.4140445E-02)
 number of electron     770.9999813 magnetization      -0.3891942
 augmentation part      163.9586480 magnetization      -0.3566851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64617.94441328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.73252837
  PAW double counting   =     84642.89129909   -92078.90395094
  entropy T*S    EENTRO =        -0.02478296
  eigenvalues    EBANDS =    -21648.56397674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.94862215 eV

  energy without entropy =    -1000.92383919  energy(sigma->0) =    -1000.93623067


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




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


    POTLOK:  cpu time      0.4501: real time      0.4512
    SETDIJ:  cpu time      1.7605: real time      1.7654
    TRIAL :  cpu time      1.9293: real time      1.9349
    CORREC:  cpu time      3.0586: real time      3.0672
    CHARGE:  cpu time      0.1403: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.3396: real time      7.3606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4131142E-02  (-0.1165064E-02)
 number of electron     770.9999813 magnetization      -0.4070298
 augmentation part      163.9633047 magnetization      -0.3630718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.54688338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.63851212
  PAW double counting   =     84637.68730363   -92072.56896771
  entropy T*S    EENTRO =        -0.02445398
  eigenvalues    EBANDS =    -21654.00309135
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95275329 eV

  energy without entropy =    -1000.92829931  energy(sigma->0) =    -1000.94052630


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




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


    POTLOK:  cpu time      0.4269: real time      0.4280
    SETDIJ:  cpu time      1.7874: real time      1.7923
    TRIAL :  cpu time      1.9448: real time      1.9505
    CORREC:  cpu time     12.4038: real time     12.4387
    CHARGE:  cpu time      0.1406: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time     16.7046: real time     16.7518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1153424E-02  (-0.2619796E-05)
 number of electron     770.9999813 magnetization      -0.4032953
 augmentation part      163.9641428 magnetization      -0.3625408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.03059630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66896706
  PAW double counting   =     84636.52412355   -92071.97063623
  entropy T*S    EENTRO =        -0.02452420
  eigenvalues    EBANDS =    -21653.98646718
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95390671 eV

  energy without entropy =    -1000.92938251  energy(sigma->0) =    -1000.94164461


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




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


    POTLOK:  cpu time      0.4726: real time      0.4737
    SETDIJ:  cpu time      1.8093: real time      1.8142
    TRIAL :  cpu time      1.9188: real time      1.9243
    CORREC:  cpu time      3.1125: real time      3.1213
    CHARGE:  cpu time      0.1640: real time      0.1644
    --------------------------------------------
      LOOP:  cpu time      7.4778: real time      7.4991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6475448E-04  (-0.1122295E-03)
 number of electron     770.9999813 magnetization      -0.4061828
 augmentation part      163.9624212 magnetization      -0.3632880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.64669493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68334701
  PAW double counting   =     84637.08887399   -92072.63414063
  entropy T*S    EENTRO =        -0.02446997
  eigenvalues    EBANDS =    -21653.28598906
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95397146 eV

  energy without entropy =    -1000.92950150  energy(sigma->0) =    -1000.94173648


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




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


    POTLOK:  cpu time      0.4638: real time      0.4653
    SETDIJ:  cpu time      1.8274: real time      1.8322
    TRIAL :  cpu time      1.9086: real time      1.9140
    CORREC:  cpu time      3.1064: real time      3.1152
    CHARGE:  cpu time      0.1497: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.4569: real time      7.4783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1123904E-03  (-0.5113156E-04)
 number of electron     770.9999813 magnetization      -0.4062667
 augmentation part      163.9635812 magnetization      -0.3629510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.08353688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67070377
  PAW double counting   =     84636.41892826   -92071.79167878
  entropy T*S    EENTRO =        -0.02446839
  eigenvalues    EBANDS =    -21654.00918661
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95408386 eV

  energy without entropy =    -1000.92961547  energy(sigma->0) =    -1000.94184966


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




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


    POTLOK:  cpu time      0.4941: real time      0.4953
    SETDIJ:  cpu time      1.8112: real time      1.8161
    TRIAL :  cpu time      1.9306: real time      1.9362
    CORREC:  cpu time     12.2878: real time     12.3221
    CHARGE:  cpu time      0.1420: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time     16.6666: real time     16.7131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4988232E-04  (-0.9361365E-05)
 number of electron     770.9999813 magnetization      -0.4076028
 augmentation part      163.9624391 magnetization      -0.3627610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.23232574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67961655
  PAW double counting   =     84636.48443928   -92071.95019522
  entropy T*S    EENTRO =        -0.02444314
  eigenvalues    EBANDS =    -21653.77635659
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95413374 eV

  energy without entropy =    -1000.92969059  energy(sigma->0) =    -1000.94191217


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




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


    POTLOK:  cpu time      0.4247: real time      0.4261
    SETDIJ:  cpu time      1.7513: real time      1.7561
    TRIAL :  cpu time      1.9210: real time      1.9264
    CORREC:  cpu time      3.1476: real time      3.1563
    CHARGE:  cpu time      0.1757: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time      7.4214: real time      7.4424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3975551E-04  (-0.1421048E-03)
 number of electron     770.9999813 magnetization      -0.4052355
 augmentation part      163.9640016 magnetization      -0.3622781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64612.88627537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67541616
  PAW double counting   =     84635.89220172   -92071.19352982
  entropy T*S    EENTRO =        -0.02448781
  eigenvalues    EBANDS =    -21654.28269940
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95417349 eV

  energy without entropy =    -1000.92968569  energy(sigma->0) =    -1000.94192959


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4480: real time      0.4491
    SETDIJ:  cpu time      1.7819: real time      1.7861
    TRIAL :  cpu time      1.9032: real time      1.9079
    CORREC:  cpu time      3.0766: real time      3.0853
    CHARGE:  cpu time      0.1461: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.3567: real time      7.3760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1409605E-03  (-0.2224446E-04)
 number of electron     770.9999813 magnetization      -0.4067938
 augmentation part      163.9631921 magnetization      -0.3631077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.38929320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68790501
  PAW double counting   =     84636.47566457   -92071.93619781
  entropy T*S    EENTRO =        -0.02445844
  eigenvalues    EBANDS =    -21653.63306157
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95431445 eV

  energy without entropy =    -1000.92985602  energy(sigma->0) =    -1000.94208523


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




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4600: real time      0.4614
    SETDIJ:  cpu time      1.7472: real time      1.7517
    TRIAL :  cpu time      1.9065: real time      1.9120
    CORREC:  cpu time      3.1116: real time      3.1202
    CHARGE:  cpu time      0.1404: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      7.3663: real time      7.3877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2206786E-04  (-0.9046382E-05)
 number of electron     770.9999813 magnetization      -0.4064721
 augmentation part      163.9632416 magnetization      -0.3632321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.17210378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68292853
  PAW double counting   =     84636.24635596   -92071.64895935
  entropy T*S    EENTRO =        -0.02446451
  eigenvalues    EBANDS =    -21653.90325581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95433652 eV

  energy without entropy =    -1000.92987201  energy(sigma->0) =    -1000.94210427


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




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4267: real time      0.4277
    SETDIJ:  cpu time      1.7518: real time      1.7566
    TRIAL :  cpu time      1.9228: real time      1.9285
    CORREC:  cpu time      3.1161: real time      3.1249
    CHARGE:  cpu time      0.1446: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.3631: real time      7.3838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8362287E-05  (-0.9480068E-05)
 number of electron     770.9999813 magnetization      -0.4065416
 augmentation part      163.9629790 magnetization      -0.3633784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.25425601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68480544
  PAW double counting   =     84636.36040987   -92071.78212066
  entropy T*S    EENTRO =        -0.02446320
  eigenvalues    EBANDS =    -21653.80387538
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95434488 eV

  energy without entropy =    -1000.92988168  energy(sigma->0) =    -1000.94211328


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




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4561: real time      0.4572
    SETDIJ:  cpu time      1.7742: real time      1.7790
    TRIAL :  cpu time      1.9189: real time      1.9245
    CORREC:  cpu time      3.0942: real time      3.1029
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.3867: real time      7.4076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1140209E-04  (-0.7000918E-05)
 number of electron     770.9999813 magnetization      -0.4067219
 augmentation part      163.9628674 magnetization      -0.3633030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.25993386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68529558
  PAW double counting   =     84636.39662795   -92071.81067549
  entropy T*S    EENTRO =        -0.02445980
  eigenvalues    EBANDS =    -21653.80636363
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95435629 eV

  energy without entropy =    -1000.92989649  energy(sigma->0) =    -1000.94212639


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




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4672: real time      0.4687
    SETDIJ:  cpu time      1.7476: real time      1.7524
    TRIAL :  cpu time      1.9006: real time      1.9059
    CORREC:  cpu time      3.0739: real time      3.0827
    CHARGE:  cpu time      0.1410: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      7.3312: real time      7.3523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7054623E-05  (-0.6032754E-05)
 number of electron     770.9999813 magnetization      -0.4060971
 augmentation part      163.9630774 magnetization      -0.3629511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.22096982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68460309
  PAW double counting   =     84636.36161039   -92071.76311490
  entropy T*S    EENTRO =        -0.02447158
  eigenvalues    EBANDS =    -21653.85718866
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95436334 eV

  energy without entropy =    -1000.92989176  energy(sigma->0) =    -1000.94212755


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




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4508: real time      0.4518
    SETDIJ:  cpu time      1.7646: real time      1.7694
    TRIAL :  cpu time      1.9133: real time      1.9188
    CORREC:  cpu time      3.1210: real time      3.1296
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.3906: real time      7.4115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6599730E-05  (-0.4213779E-05)
 number of electron     770.9999813 magnetization      -0.4069987
 augmentation part      163.9627308 magnetization      -0.3632994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.30826550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68664722
  PAW double counting   =     84636.47874382   -92071.89749437
  entropy T*S    EENTRO =        -0.02445457
  eigenvalues    EBANDS =    -21653.75468590
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95436994 eV

  energy without entropy =    -1000.92991537  energy(sigma->0) =    -1000.94214266


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4260: real time      0.4274
    SETDIJ:  cpu time      1.7786: real time      1.7832
    TRIAL :  cpu time      1.9037: real time      1.9093
    CORREC:  cpu time      3.1105: real time      3.1192
    CHARGE:  cpu time      0.1419: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.3619: real time      7.3828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4210728E-05  (-0.6340707E-05)
 number of electron     770.9999813 magnetization      -0.4065714
 augmentation part      163.9628378 magnetization      -0.3632584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.18536515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68419540
  PAW double counting   =     84636.33883463   -92071.72960062
  entropy T*S    EENTRO =        -0.02446264
  eigenvalues    EBANDS =    -21653.90314020
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95437415 eV

  energy without entropy =    -1000.92991151  energy(sigma->0) =    -1000.94214283


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




--------------------------------------- Iteration      3(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4299: real time      0.4310
    SETDIJ:  cpu time      1.7585: real time      1.7633
    TRIAL :  cpu time      1.9145: real time      1.9203
    CORREC:  cpu time      3.1026: real time      3.1113
    CHARGE:  cpu time      0.1428: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.3491: real time      7.3704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6644826E-05  (-0.7589776E-05)
 number of electron     770.9999813 magnetization      -0.4062140
 augmentation part      163.9629214 magnetization      -0.3631855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.26326918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68594357
  PAW double counting   =     84636.44442090   -92071.85065351
  entropy T*S    EENTRO =        -0.02446938
  eigenvalues    EBANDS =    -21653.81151630
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95438080 eV

  energy without entropy =    -1000.92991142  energy(sigma->0) =    -1000.94214611


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




--------------------------------------- Iteration      3(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4506: real time      0.4516
    SETDIJ:  cpu time      1.7938: real time      1.7987
    TRIAL :  cpu time      1.9040: real time      1.9096
    CORREC:  cpu time      3.0726: real time      3.0812
    CHARGE:  cpu time      0.1411: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.3632: real time      7.3839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9203883E-05  (-0.2651747E-05)
 number of electron     770.9999813 magnetization      -0.4069905
 augmentation part      163.9626375 magnetization      -0.3634180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.33387562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68790821
  PAW double counting   =     84636.54638874   -92071.96633158
  entropy T*S    EENTRO =        -0.02445472
  eigenvalues    EBANDS =    -21653.72916674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95439000 eV

  energy without entropy =    -1000.92993528  energy(sigma->0) =    -1000.94216264


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




--------------------------------------- Iteration      3(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4526
    SETDIJ:  cpu time      1.9018: real time      1.9069
    TRIAL :  cpu time      1.9138: real time      1.9193
    CORREC:  cpu time      3.0916: real time      3.1002
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.4993: real time      7.5207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2721295E-05  (-0.4509863E-05)
 number of electron     770.9999813 magnetization      -0.4064831
 augmentation part      163.9626491 magnetization      -0.3631300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.22387916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68582528
  PAW double counting   =     84636.41827899   -92071.81361170
  entropy T*S    EENTRO =        -0.02446430
  eigenvalues    EBANDS =    -21653.86170777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95439272 eV

  energy without entropy =    -1000.92992842  energy(sigma->0) =    -1000.94216057


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




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4257: real time      0.4267
    SETDIJ:  cpu time      1.7528: real time      1.7576
    TRIAL :  cpu time      1.9237: real time      1.9292
    CORREC:  cpu time      3.1006: real time      3.1093
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.3460: real time      7.3670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5091395E-05  (-0.6312573E-05)
 number of electron     770.9999813 magnetization      -0.4061920
 augmentation part      163.9626840 magnetization      -0.3629755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.27396676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68685289
  PAW double counting   =     84636.48875890   -92071.88441679
  entropy T*S    EENTRO =        -0.02446979
  eigenvalues    EBANDS =    -21653.81231812
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95439781 eV

  energy without entropy =    -1000.92992802  energy(sigma->0) =    -1000.94216292


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




--------------------------------------- Iteration      3(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4974: real time      0.4990
    SETDIJ:  cpu time      1.8161: real time      1.8210
    TRIAL :  cpu time      1.9251: real time      1.9306
    CORREC:  cpu time      3.0942: real time      3.1031
    CHARGE:  cpu time      0.1467: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.4805: real time      7.5022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7298266E-05  (-0.6930176E-05)
 number of electron     770.9999813 magnetization      -0.4073413
 augmentation part      163.9622683 magnetization      -0.3633638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.33400664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68872966
  PAW double counting   =     84636.56968711   -92071.97489539
  entropy T*S    EENTRO =        -0.02444809
  eigenvalues    EBANDS =    -21653.74460642
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95440511 eV

  energy without entropy =    -1000.92995702  energy(sigma->0) =    -1000.94218107


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




--------------------------------------- Iteration      3(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4938: real time      0.4949
    SETDIJ:  cpu time      1.7451: real time      1.7499
    TRIAL :  cpu time      1.9094: real time      1.9149
    CORREC:  cpu time      3.0695: real time      3.0780
    CHARGE:  cpu time      0.1408: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time      7.3593: real time      7.3799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7041148E-05  (-0.5229467E-05)
 number of electron     770.9999813 magnetization      -0.4068573
 augmentation part      163.9622715 magnetization      -0.3632240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.21194739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68728441
  PAW double counting   =     84636.43550869   -92071.81485478
  entropy T*S    EENTRO =        -0.02445724
  eigenvalues    EBANDS =    -21653.89111135
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95441215 eV

  energy without entropy =    -1000.92995491  energy(sigma->0) =    -1000.94218353


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




--------------------------------------- Iteration      3(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4635: real time      0.4647
    SETDIJ:  cpu time      1.7924: real time      1.7972
    TRIAL :  cpu time      1.9343: real time      1.9400
    CORREC:  cpu time      3.0954: real time      3.1040
    CHARGE:  cpu time      0.1424: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.4289: real time      7.4500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4578760E-05  (-0.8595383E-06)
 number of electron     770.9999813 magnetization      -0.4065315
 augmentation part      163.9623152 magnetization      -0.3631329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.29062183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68921585
  PAW double counting   =     84636.54370755   -92071.93119759
  entropy T*S    EENTRO =        -0.02446339
  eigenvalues    EBANDS =    -21653.80621983
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95441673 eV

  energy without entropy =    -1000.92995334  energy(sigma->0) =    -1000.94218504


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




--------------------------------------- Iteration      3(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4266: real time      0.4279
    SETDIJ:  cpu time      1.7857: real time      1.7905
    TRIAL :  cpu time      1.9133: real time      1.9190
    CORREC:  cpu time      3.0754: real time      3.0839
    CHARGE:  cpu time      0.1452: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.3470: real time      7.3680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6050395E-06  (-0.7340903E-06)
 number of electron     770.9999813 magnetization      -0.4070473
 augmentation part      163.9621556 magnetization      -0.3633300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.33085318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68995090
  PAW double counting   =     84636.59523103   -92071.98740399
  entropy T*S    EENTRO =        -0.02445365
  eigenvalues    EBANDS =    -21653.76203508
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95441734 eV

  energy without entropy =    -1000.92996369  energy(sigma->0) =    -1000.94219051


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




--------------------------------------- Iteration      3(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4266: real time      0.4276
    SETDIJ:  cpu time      1.7847: real time      1.7896
    TRIAL :  cpu time      1.9208: real time      1.9263
    CORREC:  cpu time      3.0914: real time      3.1001
    CHARGE:  cpu time      0.1538: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      7.3783: real time      7.3990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7320632E-06  (-0.5307971E-06)
 number of electron     770.9999813 magnetization      -0.4069830
 augmentation part      163.9621284 magnetization      -0.3633453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.26439895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68877733
  PAW double counting   =     84636.51588360   -92071.89521723
  entropy T*S    EENTRO =        -0.02445486
  eigenvalues    EBANDS =    -21653.84016553
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95441807 eV

  energy without entropy =    -1000.92996320  energy(sigma->0) =    -1000.94219064


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




--------------------------------------- Iteration      3(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4491: real time      0.4506
    SETDIJ:  cpu time      1.7476: real time      1.7522
    TRIAL :  cpu time      1.9149: real time      1.9203
    CORREC:  cpu time      3.0838: real time      3.0925
    CHARGE:  cpu time      0.1601: real time      0.1607
    --------------------------------------------
      LOOP:  cpu time      7.3566: real time      7.3776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4958129E-06  (-0.3736090E-06)
 number of electron     770.9999813 magnetization      -0.4066985
 augmentation part      163.9621866 magnetization      -0.3632626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.26904607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68883159
  PAW double counting   =     84636.52281508   -92071.90047148
  entropy T*S    EENTRO =        -0.02446024
  eigenvalues    EBANDS =    -21653.83724918
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95441856 eV

  energy without entropy =    -1000.92995833  energy(sigma->0) =    -1000.94218845


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




--------------------------------------- Iteration      3(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4648: real time      0.4660
    SETDIJ:  cpu time      1.7532: real time      1.7580
    TRIAL :  cpu time      1.9544: real time      1.9601
    CORREC:  cpu time      3.0793: real time      3.0878
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.4054: real time      7.4262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1801964E-06  (-0.1651819E-06)
 number of electron     770.9999813 magnetization      -0.4065528
 augmentation part      163.9622210 magnetization      -0.3632193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.30397311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68944134
  PAW double counting   =     84636.56524810   -92071.94807310
  entropy T*S    EENTRO =        -0.02446299
  eigenvalues    EBANDS =    -21653.79775809
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95441874 eV

  energy without entropy =    -1000.92995576  energy(sigma->0) =    -1000.94218725


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




--------------------------------------- Iteration      3(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4290: real time      0.4302
    SETDIJ:  cpu time      1.7512: real time      1.7559
    TRIAL :  cpu time      1.9058: real time      1.9113
    CORREC:  cpu time      3.1135: real time      3.1221
    CHARGE:  cpu time      0.1506: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.3512: real time      7.3717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8525967E-07  (-0.1404823E-05)
 number of electron     770.9999813 magnetization      -0.4080189
 augmentation part      163.9618603 magnetization      -0.3637220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.32360922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68981519
  PAW double counting   =     84636.58860511   -92071.97477365
  entropy T*S    EENTRO =        -0.02443526
  eigenvalues    EBANDS =    -21653.77514963
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95441883 eV

  energy without entropy =    -1000.92998357  energy(sigma->0) =    -1000.94220120


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




--------------------------------------- Iteration      3(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4456: real time      0.4471
    SETDIJ:  cpu time      1.7718: real time      1.7767
    TRIAL :  cpu time      1.9094: real time      1.9150
    CORREC:  cpu time      3.0860: real time      3.0946
    CHARGE:  cpu time      0.1430: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.3570: real time      7.3780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2939763E-05  (-0.4847032E-05)
 number of electron     770.9999813 magnetization      -0.4067953
 augmentation part      163.9621600 magnetization      -0.3633014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.15643616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68722216
  PAW double counting   =     84636.38264046   -92071.74279651
  entropy T*S    EENTRO =        -0.02445841
  eigenvalues    EBANDS =    -21653.96576693
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95441589 eV

  energy without entropy =    -1000.92995748  energy(sigma->0) =    -1000.94218668


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




--------------------------------------- Iteration      3(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4380: real time      0.4390
    SETDIJ:  cpu time      1.7579: real time      1.7627
    TRIAL :  cpu time      1.9192: real time      1.9248
    CORREC:  cpu time      3.0669: real time      3.0755
    CHARGE:  cpu time      0.1408: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time      7.3238: real time      7.3444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3938883E-05  (-0.1253837E-06)
 number of electron     770.9999813 magnetization      -0.4066758
 augmentation part      163.9621789 magnetization      -0.3632599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.30553436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68975274
  PAW double counting   =     84636.56323046   -92071.94766448
  entropy T*S    EENTRO =        -0.02446067
  eigenvalues    EBANDS =    -21653.79490215
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95441983 eV

  energy without entropy =    -1000.92995916  energy(sigma->0) =    -1000.94218949


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




--------------------------------------- Iteration      3(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4313: real time      0.4327
    SETDIJ:  cpu time      1.7552: real time      1.7597
    TRIAL :  cpu time      1.9710: real time      1.9767
    CORREC:  cpu time      3.0930: real time      3.1016
    CHARGE:  cpu time      0.1575: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.4090: real time      7.4302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2425804E-07  (-0.3923765E-06)
 number of electron     770.9999813 magnetization      -0.4069377
 augmentation part      163.9620743 magnetization      -0.3633494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.31881405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68996175
  PAW double counting   =     84636.57975918   -92071.96570841
  entropy T*S    EENTRO =        -0.02445572
  eigenvalues    EBANDS =    -21653.78031402
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95441985 eV

  energy without entropy =    -1000.92996413  energy(sigma->0) =    -1000.94219199


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




--------------------------------------- Iteration      3(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4301: real time      0.4311
    SETDIJ:  cpu time      1.7653: real time      1.7702
    TRIAL :  cpu time      1.9121: real time      1.9176
    CORREC:  cpu time      3.0900: real time      3.0986
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.3389: real time      7.3597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3914756E-06  (-0.4050933E-06)
 number of electron     770.9999813 magnetization      -0.4067087
 augmentation part      163.9620790 magnetization      -0.3632701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.28305391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68932315
  PAW double counting   =     84636.53809153   -92071.91584849
  entropy T*S    EENTRO =        -0.02446004
  eigenvalues    EBANDS =    -21653.82363316
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95442024 eV

  energy without entropy =    -1000.92996020  energy(sigma->0) =    -1000.94219022


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




--------------------------------------- Iteration      3(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4295: real time      0.4305
    SETDIJ:  cpu time      1.7603: real time      1.7652
    TRIAL :  cpu time      1.9130: real time      1.9187
    CORREC:  cpu time      2.6084: real time      2.6157
    CHARGE:  cpu time      0.1456: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      6.8577: real time      6.8772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3009336E-06  ( 0.1287890E-05)
 number of electron     770.9999813 magnetization      -0.4064496
 augmentation part      163.9621201 magnetization      -0.3631825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.30740771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68972398
  PAW double counting   =     84636.56941439   -92071.94828647
  entropy T*S    EENTRO =        -0.02446494
  eigenvalues    EBANDS =    -21653.79856106
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95442054 eV

  energy without entropy =    -1000.92995561  energy(sigma->0) =    -1000.94218808


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




--------------------------------------- Iteration      3(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4930: real time      0.4941
    SETDIJ:  cpu time      1.7717: real time      1.7766
    TRIAL :  cpu time      1.9331: real time      1.9387
    CORREC:  cpu time      2.5993: real time      2.6066
    CHARGE:  cpu time      0.1406: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      6.9386: real time      6.9582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7282360E-06  ( 0.1127721E-05)
 number of electron     770.9999813 magnetization      -0.4065788
 augmentation part      163.9620458 magnetization      -0.3632335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.34148653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69038501
  PAW double counting   =     84636.61064548   -92071.99429841
  entropy T*S    EENTRO =        -0.02446250
  eigenvalues    EBANDS =    -21653.76035825
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95442127 eV

  energy without entropy =    -1000.92995877  energy(sigma->0) =    -1000.94219002


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




--------------------------------------- Iteration      3(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4273: real time      0.4283
    SETDIJ:  cpu time      1.7976: real time      1.8026
    TRIAL :  cpu time      1.9437: real time      1.9493
    CORREC:  cpu time      3.1405: real time      3.1493
    CHARGE:  cpu time      0.1408: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      7.4506: real time      7.4718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2436602E-05  (-0.3458683E-06)
 number of electron     770.9999813 magnetization      -0.4071504
 augmentation part      163.9618930 magnetization      -0.3634329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.33550445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69055477
  PAW double counting   =     84636.60233910   -92071.98412831
  entropy T*S    EENTRO =        -0.02445170
  eigenvalues    EBANDS =    -21653.76837869
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95442371 eV

  energy without entropy =    -1000.92997201  energy(sigma->0) =    -1000.94219786


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




--------------------------------------- Iteration      3(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4270: real time      0.4284
    SETDIJ:  cpu time      1.8322: real time      1.8372
    TRIAL :  cpu time      1.9089: real time      1.9142
    CORREC:  cpu time      3.0775: real time      3.0889
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.3868: real time      7.4107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1607841E-06  (-0.4978144E-06)
 number of electron     770.9999813 magnetization      -0.4067797
 augmentation part      163.9619811 magnetization      -0.3633048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.26603459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68938674
  PAW double counting   =     84636.51854462   -92071.88842933
  entropy T*S    EENTRO =        -0.02445870
  eigenvalues    EBANDS =    -21653.84859598
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95442387 eV

  energy without entropy =    -1000.92996517  energy(sigma->0) =    -1000.94219452


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




--------------------------------------- Iteration      3(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4288: real time      0.4299
    SETDIJ:  cpu time      1.7488: real time      1.7538
    TRIAL :  cpu time      1.9287: real time      1.9343
    CORREC:  cpu time      3.0962: real time      3.1048
    CHARGE:  cpu time      0.1472: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time      7.3507: real time      7.3715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2563174E-06  (-0.2322889E-07)
 number of electron     770.9999813 magnetization      -0.4067195
 augmentation part      163.9619944 magnetization      -0.3632840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.31109723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69014646
  PAW double counting   =     84636.57314912   -92071.95021828
  entropy T*S    EENTRO =        -0.02445984
  eigenvalues    EBANDS =    -21653.79710187
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95442413 eV

  energy without entropy =    -1000.92996429  energy(sigma->0) =    -1000.94219421


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




--------------------------------------- Iteration      3(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4276: real time      0.4288
    SETDIJ:  cpu time      1.7414: real time      1.7460
    TRIAL :  cpu time      1.9343: real time      1.9400
    CORREC:  cpu time      3.1958: real time      3.2046
    EDDIAG:  cpu time      0.5063: real time      0.5079
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.9454: real time      7.9679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1752051E-07  (-0.9841465E-07)
 number of electron     770.9999813 magnetization      -0.4066812
 augmentation part      163.9619905 magnetization      -0.3632707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73148002
  Ewald energy   TEWEN  =     -5102.14316526
  -Hartree energ DENC   =    -64613.31852985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69027495
  PAW double counting   =     84636.58220762   -92071.96042525
  entropy T*S    EENTRO =        -0.02446056
  eigenvalues    EBANDS =    -21653.78864810
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95442411 eV

  energy without entropy =    -1000.92996355  energy(sigma->0) =    -1000.94219383


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


  average scaling for gradient   0.4551


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -89.9010       2 -54.7093       3 -51.7148       4 -55.0250       5 -53.5555
       6 -50.8004       7 -50.6572       8 -52.0864       9 -50.7497      10-103.9818
      11-105.3686      12-104.2911      13-104.5536      14-105.2593      15-103.9157
      16-105.5115      17-106.0433      18-105.7334      19-105.5582      20-105.3648
      21-105.1979      22-104.4430      23-105.3978      24 -85.2566      25 -85.7141
      26 -86.2057      27 -85.2611      28 -84.3819      29 -85.6366      30 -85.2127
      31 -83.9575      32 -86.5688      33 -85.5330      34 -84.2688      35 -85.3184
      36 -85.4696      37 -86.2629      38-126.0086      39-123.0162      40-125.5355
      41-126.4770      42-127.2701      43-125.7225      44-125.4445      45-125.0386
      46-123.0849      47-123.3832      48-126.9365      49-124.8578      50-125.5435
      51-125.5758      52-125.2908      53-124.7848      54-124.2497      55-123.0342
      56-123.2321      57-122.6563      58-125.2613      59-126.4525      60-127.1930
      61-125.6059      62-125.4823      63-125.2736      64-124.3734      65-125.2909
      66-124.9170      67-124.6088      68-125.3893      69-122.7267      70-125.5542
      71-126.6020      72-122.8749      73-126.2561      74-123.5163      75-123.1480
      76-124.9626      77-127.2548      78-126.7817      79-126.3983      80-123.1588
      81-126.9258      82-124.2633      83-122.5409      84-125.8791      85-123.7419
      86-125.4169      87-125.7417      88-124.8586      89-125.4949      90-124.1802
      91-125.4853      92-123.6641      93-123.2142      94-126.6156      95-126.9669
      96-126.1870      97-125.3739      98-124.1502      99-124.8897     100-126.0605
     101-125.0540     102-126.3605     103-124.7675     104-127.0653     105-123.0215
     106-123.8232     107-125.5624     108-124.5323     109-123.2884
 
 
 
 E-fermi :  -1.1827     XC(G=0):  -6.7885     alpha+bet : -6.2649

 Fermi energy:        -1.1826869859

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9773      1.00000
      2    -140.6645      1.00000
      3    -139.5103      1.00000
      4    -138.0236      1.00000
      5    -137.6378      1.00000
      6    -136.7303      1.00000
      7    -136.6785      1.00000
      8    -136.5824      1.00000
      9    -116.8624      1.00000
     10    -106.8662      1.00000
     11    -106.5575      1.00000
     12    -106.3802      1.00000
     13    -106.3360      1.00000
     14    -106.2221      1.00000
     15    -106.1918      1.00000
     16    -106.1910      1.00000
     17    -106.0843      1.00000
     18    -106.0183      1.00000
     19    -105.3759      1.00000
     20    -105.2649      1.00000
     21    -105.1178      1.00000
     22    -104.8045      1.00000
     23    -104.7385      1.00000
     24     -95.2137      1.00000
     25     -95.1992      1.00000
     26     -95.1768      1.00000
     27     -94.9046      1.00000
     28     -94.8803      1.00000
     29     -94.8666      1.00000
     30     -93.7749      1.00000
     31     -93.7540      1.00000
     32     -93.6267      1.00000
     33     -92.3095      1.00000
     34     -92.2023      1.00000
     35     -92.1986      1.00000
     36     -91.9346      1.00000
     37     -91.8186      1.00000
     38     -91.7985      1.00000
     39     -90.9585      1.00000
     40     -90.9443      1.00000
     41     -90.9326      1.00000
     42     -90.9098      1.00000
     43     -90.8942      1.00000
     44     -90.8740      1.00000
     45     -90.8290      1.00000
     46     -90.7965      1.00000
     47     -90.7658      1.00000
     48     -72.8037      1.00000
     49     -72.7504      1.00000
     50     -72.7244      1.00000
     51     -66.6390      1.00000
     52     -66.5819      1.00000
     53     -66.5607      1.00000
     54     -66.3124      1.00000
     55     -66.2973      1.00000
     56     -66.2483      1.00000
     57     -66.1433      1.00000
     58     -66.1181      1.00000
     59     -66.1179      1.00000
     60     -66.0654      1.00000
     61     -66.0559      1.00000
     62     -66.0194      1.00000
     63     -65.9795      1.00000
     64     -65.9627      1.00000
     65     -65.9621      1.00000
     66     -65.9590      1.00000
     67     -65.9278      1.00000
     68     -65.9230      1.00000
     69     -65.9054      1.00000
     70     -65.8710      1.00000
     71     -65.8704      1.00000
     72     -65.8385      1.00000
     73     -65.8246      1.00000
     74     -65.7802      1.00000
     75     -65.7741      1.00000
     76     -65.7678      1.00000
     77     -65.6910      1.00000
     78     -65.1300      1.00000
     79     -65.1044      1.00000
     80     -65.0769      1.00000
     81     -65.0423      1.00000
     82     -65.0064      1.00000
     83     -64.9311      1.00000
     84     -64.8918      1.00000
     85     -64.8425      1.00000
     86     -64.8007      1.00000
     87     -64.5584      1.00000
     88     -64.5424      1.00000
     89     -64.5083      1.00000
     90     -64.4975      1.00000
     91     -64.4679      1.00000
     92     -64.4226      1.00000
     93     -26.0305      1.00000
     94     -25.8879      1.00000
     95     -25.5379      1.00000
     96     -25.1274      1.00000
     97     -24.9286      1.00000
     98     -24.9213      1.00000
     99     -24.8861      1.00000
    100     -24.8117      1.00000
    101     -24.6257      1.00000
    102     -24.4930      1.00000
    103     -24.1493      1.00000
    104     -24.1003      1.00000
    105     -23.8075      1.00000
    106     -23.7562      1.00000
    107     -23.7251      1.00000
    108     -23.4065      1.00000
    109     -23.2607      1.00000
    110     -23.2267      1.00000
    111     -23.1393      1.00000
    112     -23.0899      1.00000
    113     -23.0139      1.00000
    114     -23.0087      1.00000
    115     -22.9766      1.00000
    116     -22.9226      1.00000
    117     -22.8862      1.00000
    118     -22.7049      1.00000
    119     -22.6786      1.00000
    120     -22.6455      1.00000
    121     -22.5889      1.00000
    122     -22.4565      1.00000
    123     -22.3922      1.00000
    124     -22.3465      1.00000
    125     -22.3262      1.00000
    126     -22.1935      1.00000
    127     -22.1458      1.00000
    128     -22.1409      1.00000
    129     -22.0615      1.00000
    130     -22.0512      1.00000
    131     -22.0119      1.00000
    132     -21.9463      1.00000
    133     -21.9344      1.00000
    134     -21.9031      1.00000
    135     -21.7425      1.00000
    136     -21.7342      1.00000
    137     -21.6814      1.00000
    138     -21.4609      1.00000
    139     -21.3915      1.00000
    140     -21.3763      1.00000
    141     -21.2397      1.00000
    142     -21.1086      1.00000
    143     -21.0340      1.00000
    144     -20.8951      1.00000
    145     -20.8200      1.00000
    146     -20.8004      1.00000
    147     -20.7035      1.00000
    148     -20.6116      1.00000
    149     -20.4512      1.00000
    150     -20.4034      1.00000
    151     -20.3599      1.00000
    152     -19.9777      1.00000
    153     -19.8199      1.00000
    154     -19.7362      1.00000
    155     -19.5012      1.00000
    156     -19.3429      1.00000
    157     -19.3341      1.00000
    158     -19.2973      1.00000
    159     -19.2294      1.00000
    160     -19.1108      1.00000
    161     -19.0410      1.00000
    162     -18.9727      1.00000
    163     -18.8838      1.00000
    164     -18.8351      1.00000
    165     -14.4359      1.00000
    166     -14.3188      1.00000
    167     -13.7387      1.00000
    168     -13.0633      1.00000
    169     -12.8987      1.00000
    170     -12.7437      1.00000
    171     -12.6035      1.00000
    172     -12.4888      1.00000
    173     -12.1682      1.00000
    174     -12.0322      1.00000
    175     -11.5719      1.00000
    176     -11.3505      1.00000
    177     -11.3284      1.00000
    178     -10.9934      1.00000
    179     -10.9153      1.00000
    180     -10.7975      1.00000
    181     -10.7358      1.00000
    182     -10.5060      1.00000
    183     -10.4592      1.00000
    184     -10.3742      1.00000
    185     -10.2806      1.00000
    186     -10.2005      1.00000
    187     -10.1138      1.00000
    188     -10.0607      1.00000
    189      -9.9825      1.00000
    190      -9.9346      1.00000
    191      -9.7413      1.00000
    192      -9.6787      1.00000
    193      -9.5488      1.00000
    194      -9.4965      1.00000
    195      -9.4177      1.00000
    196      -9.3444      1.00000
    197      -9.2535      1.00000
    198      -9.1869      1.00000
    199      -9.0461      1.00000
    200      -8.9900      1.00000
    201      -8.9615      1.00000
    202      -8.9148      1.00000
    203      -8.8544      1.00000
    204      -8.8105      1.00000
    205      -8.7921      1.00000
    206      -8.6766      1.00000
    207      -8.6622      1.00000
    208      -8.6432      1.00000
    209      -8.4771      1.00000
    210      -8.4692      1.00000
    211      -8.4366      1.00000
    212      -8.4308      1.00000
    213      -8.2408      1.00000
    214      -8.1767      1.00000
    215      -8.0518      1.00000
    216      -7.9607      1.00000
    217      -7.9087      1.00000
    218      -7.8882      1.00000
    219      -7.8604      1.00000
    220      -7.7925      1.00000
    221      -7.7263      1.00000
    222      -7.6868      1.00000
    223      -7.6360      1.00000
    224      -7.6037      1.00000
    225      -7.5629      1.00000
    226      -7.5356      1.00000
    227      -7.4947      1.00000
    228      -7.4421      1.00000
    229      -7.3859      1.00000
    230      -7.2994      1.00000
    231      -7.2160      1.00000
    232      -7.1445      1.00000
    233      -7.0887      1.00000
    234      -7.0326      1.00000
    235      -6.9911      1.00000
    236      -6.8920      1.00000
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    238      -6.7798      1.00000
    239      -6.7084      1.00000
    240      -6.6484      1.00000
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    249      -6.2580      1.00000
    250      -6.2282      1.00000
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    255      -6.0855      1.00000
    256      -6.0763      1.00000
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    260      -5.9338      1.00000
    261      -5.8806      1.00000
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    263      -5.8403      1.00000
    264      -5.8140      1.00000
    265      -5.8067      1.00000
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    269      -5.6869      1.00000
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    278      -5.4858      1.00000
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    280      -5.4283      1.00000
    281      -5.4007      1.00000
    282      -5.3703      1.00000
    283      -5.3534      1.00000
    284      -5.3248      1.00000
    285      -5.3178      1.00000
    286      -5.2910      1.00000
    287      -5.2731      1.00000
    288      -5.2527      1.00000
    289      -5.2088      1.00000
    290      -5.1997      1.00000
    291      -5.1884      1.00000
    292      -5.1085      1.00000
    293      -5.1017      1.00000
    294      -5.0489      1.00000
    295      -4.9869      1.00000
    296      -4.9716      1.00000
    297      -4.9478      1.00000
    298      -4.9019      1.00000
    299      -4.8537      1.00000
    300      -4.8237      1.00000
    301      -4.7916      1.00000
    302      -4.7493      1.00000
    303      -4.6956      1.00000
    304      -4.6648      1.00000
    305      -4.5917      1.00000
    306      -4.5876      1.00000
    307      -4.5235      1.00000
    308      -4.5113      1.00000
    309      -4.4563      1.00000
    310      -4.4526      1.00000
    311      -4.3935      1.00000
    312      -4.3864      1.00000
    313      -4.3387      1.00000
    314      -4.3154      1.00000
    315      -4.2987      1.00000
    316      -4.2822      1.00000
    317      -4.2556      1.00000
    318      -4.2392      1.00000
    319      -4.1986      1.00000
    320      -4.1620      1.00000
    321      -4.1563      1.00000
    322      -4.0922      1.00000
    323      -4.0808      1.00000
    324      -4.0620      1.00000
    325      -4.0199      1.00000
    326      -4.0118      1.00000
    327      -3.9653      1.00000
    328      -3.9576      1.00000
    329      -3.9048      1.00000
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    331      -3.8174      1.00000
    332      -3.8108      1.00000
    333      -3.7614      1.00000
    334      -3.7234      1.00000
    335      -3.6902      1.00000
    336      -3.6652      1.00000
    337      -3.6591      1.00000
    338      -3.6147      1.00000
    339      -3.5859      1.00000
    340      -3.5462      1.00000
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    342      -3.4749      1.00000
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    344      -3.3962      1.00000
    345      -3.3622      1.00000
    346      -3.3457      1.00000
    347      -3.3210      1.00000
    348      -3.2811      1.00000
    349      -3.2534      1.00000
    350      -3.2042      1.00000
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    354      -3.0776      1.00000
    355      -3.0456      1.00000
    356      -3.0076      1.00000
    357      -2.9562      1.00000
    358      -2.9221      1.00000
    359      -2.9028      1.00000
    360      -2.8844      1.00000
    361      -2.8592      1.00000
    362      -2.8475      1.00000
    363      -2.7766      1.00000
    364      -2.7660      1.00000
    365      -2.7467      1.00000
    366      -2.6997      1.00000
    367      -2.6663      1.00000
    368      -2.6397      1.00000
    369      -2.5971      1.00000
    370      -2.4930      1.00000
    371      -2.4770      1.00000
    372      -2.4172      1.00000
    373      -2.3306      1.00000
    374      -2.1788      1.00000
    375      -2.0915      1.00000
    376      -2.0189      1.00000
    377      -1.9788      1.00000
    378      -1.8873      1.00000
    379      -1.8831      1.00000
    380      -1.8033      1.00000
    381      -1.7617      1.00000
    382      -1.7131      1.00000
    383      -1.6688      1.00000
    384      -1.6209      1.00000
    385      -1.4895      1.00000
    386      -1.1637      0.29666
    387       3.1816      0.00000
    388       3.2125      0.00000
    389       3.5149      0.00000
    390       4.0957      0.00000
    391       4.3512      0.00000
    392       4.5624      0.00000
    393       4.7576      0.00000
    394       4.8140      0.00000
    395       5.0406      0.00000
    396       5.1440      0.00000
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    399       5.4101      0.00000
    400       5.4922      0.00000
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    409       6.0051      0.00000
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    411       6.0761      0.00000
    412       6.1135      0.00000
    413       6.1368      0.00000
    414       6.1825      0.00000
    415       6.2843      0.00000
    416       6.3203      0.00000
    417       6.3231      0.00000
    418       6.3854      0.00000
    419       6.4538      0.00000
    420       6.4770      0.00000
    421       6.4844      0.00000
    422       6.5824      0.00000
    423       6.6145      0.00000
    424       6.6821      0.00000
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    448       7.5597      0.00000
    449       7.5937      0.00000
    450       7.6287      0.00000
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    452       7.7042      0.00000
    453       7.7237      0.00000
    454       7.7474      0.00000
    455       7.7935      0.00000
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    478       8.4708      0.00000
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    480       8.5372      0.00000
    481       8.5786      0.00000
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    519       9.8533      0.00000
    520       9.8641      0.00000
 Fermi energy:        -1.1826869859

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9773      1.00000
      2    -140.6644      1.00000
      3    -139.5103      1.00000
      4    -138.0236      1.00000
      5    -137.6379      1.00000
      6    -136.7303      1.00000
      7    -136.6801      1.00000
      8    -136.5824      1.00000
      9    -117.7010      1.00000
     10    -106.8662      1.00000
     11    -106.5575      1.00000
     12    -106.3802      1.00000
     13    -106.3359      1.00000
     14    -106.2221      1.00000
     15    -106.1918      1.00000
     16    -106.1910      1.00000
     17    -106.0843      1.00000
     18    -106.0183      1.00000
     19    -105.3758      1.00000
     20    -105.2649      1.00000
     21    -105.1180      1.00000
     22    -104.8048      1.00000
     23    -104.7385      1.00000
     24     -95.2137      1.00000
     25     -95.1992      1.00000
     26     -95.1768      1.00000
     27     -94.9046      1.00000
     28     -94.8803      1.00000
     29     -94.8666      1.00000
     30     -93.7748      1.00000
     31     -93.7538      1.00000
     32     -93.6266      1.00000
     33     -92.3095      1.00000
     34     -92.2023      1.00000
     35     -92.1986      1.00000
     36     -91.9346      1.00000
     37     -91.8186      1.00000
     38     -91.7985      1.00000
     39     -90.9585      1.00000
     40     -90.9443      1.00000
     41     -90.9326      1.00000
     42     -90.9120      1.00000
     43     -90.8962      1.00000
     44     -90.8766      1.00000
     45     -90.8291      1.00000
     46     -90.7966      1.00000
     47     -90.7658      1.00000
     48     -74.1499      1.00000
     49     -73.5199      1.00000
     50     -73.0385      1.00000
     51     -66.6390      1.00000
     52     -66.5819      1.00000
     53     -66.5607      1.00000
     54     -66.3124      1.00000
     55     -66.2973      1.00000
     56     -66.2482      1.00000
     57     -66.1433      1.00000
     58     -66.1181      1.00000
     59     -66.1179      1.00000
     60     -66.0654      1.00000
     61     -66.0559      1.00000
     62     -66.0193      1.00000
     63     -65.9795      1.00000
     64     -65.9627      1.00000
     65     -65.9621      1.00000
     66     -65.9590      1.00000
     67     -65.9278      1.00000
     68     -65.9230      1.00000
     69     -65.9054      1.00000
     70     -65.8710      1.00000
     71     -65.8705      1.00000
     72     -65.8385      1.00000
     73     -65.8246      1.00000
     74     -65.7802      1.00000
     75     -65.7741      1.00000
     76     -65.7678      1.00000
     77     -65.6910      1.00000
     78     -65.1299      1.00000
     79     -65.1043      1.00000
     80     -65.0769      1.00000
     81     -65.0423      1.00000
     82     -65.0065      1.00000
     83     -64.9312      1.00000
     84     -64.8920      1.00000
     85     -64.8430      1.00000
     86     -64.8011      1.00000
     87     -64.5589      1.00000
     88     -64.5428      1.00000
     89     -64.5083      1.00000
     90     -64.4980      1.00000
     91     -64.4679      1.00000
     92     -64.4226      1.00000
     93     -26.0324      1.00000
     94     -25.8879      1.00000
     95     -25.5422      1.00000
     96     -25.1283      1.00000
     97     -24.9317      1.00000
     98     -24.9251      1.00000
     99     -24.8921      1.00000
    100     -24.8117      1.00000
    101     -24.6257      1.00000
    102     -24.4930      1.00000
    103     -24.1495      1.00000
    104     -24.1012      1.00000
    105     -23.8197      1.00000
    106     -23.7858      1.00000
    107     -23.7331      1.00000
    108     -23.4115      1.00000
    109     -23.2657      1.00000
    110     -23.2242      1.00000
    111     -23.1404      1.00000
    112     -23.0914      1.00000
    113     -23.0143      1.00000
    114     -23.0088      1.00000
    115     -22.9767      1.00000
    116     -22.9237      1.00000
    117     -22.8942      1.00000
    118     -22.7101      1.00000
    119     -22.6851      1.00000
    120     -22.6482      1.00000
    121     -22.5890      1.00000
    122     -22.4930      1.00000
    123     -22.3961      1.00000
    124     -22.3477      1.00000
    125     -22.3267      1.00000
    126     -22.1935      1.00000
    127     -22.1461      1.00000
    128     -22.1421      1.00000
    129     -22.0615      1.00000
    130     -22.0514      1.00000
    131     -22.0119      1.00000
    132     -21.9463      1.00000
    133     -21.9346      1.00000
    134     -21.9030      1.00000
    135     -21.7426      1.00000
    136     -21.7342      1.00000
    137     -21.6814      1.00000
    138     -21.4713      1.00000
    139     -21.4076      1.00000
    140     -21.3857      1.00000
    141     -21.2472      1.00000
    142     -21.2090      1.00000
    143     -21.0723      1.00000
    144     -20.8964      1.00000
    145     -20.8173      1.00000
    146     -20.7996      1.00000
    147     -20.6952      1.00000
    148     -20.6111      1.00000
    149     -20.4250      1.00000
    150     -20.4009      1.00000
    151     -20.2831      1.00000
    152     -19.9788      1.00000
    153     -19.8199      1.00000
    154     -19.7362      1.00000
    155     -19.5012      1.00000
    156     -19.3422      1.00000
    157     -19.2997      1.00000
    158     -19.2595      1.00000
    159     -19.1887      1.00000
    160     -19.0365      1.00000
    161     -18.9913      1.00000
    162     -18.9241      1.00000
    163     -18.8462      1.00000
    164     -18.7530      1.00000
    165     -14.4373      1.00000
    166     -14.3189      1.00000
    167     -13.7398      1.00000
    168     -13.0668      1.00000
    169     -12.9013      1.00000
    170     -12.7439      1.00000
    171     -12.6055      1.00000
    172     -12.4904      1.00000
    173     -12.1682      1.00000
    174     -12.0323      1.00000
    175     -11.5743      1.00000
    176     -11.3559      1.00000
    177     -11.3294      1.00000
    178     -11.0015      1.00000
    179     -10.9203      1.00000
    180     -10.8011      1.00000
    181     -10.7359      1.00000
    182     -10.5065      1.00000
    183     -10.4599      1.00000
    184     -10.3760      1.00000
    185     -10.2855      1.00000
    186     -10.2043      1.00000
    187     -10.1161      1.00000
    188     -10.0616      1.00000
    189      -9.9843      1.00000
    190      -9.9477      1.00000
    191      -9.7507      1.00000
    192      -9.6826      1.00000
    193      -9.5552      1.00000
    194      -9.5029      1.00000
    195      -9.4219      1.00000
    196      -9.3479      1.00000
    197      -9.2546      1.00000
    198      -9.1889      1.00000
    199      -9.0470      1.00000
    200      -8.9918      1.00000
    201      -8.9642      1.00000
    202      -8.9167      1.00000
    203      -8.8552      1.00000
    204      -8.8142      1.00000
    205      -8.7938      1.00000
    206      -8.6798      1.00000
    207      -8.6719      1.00000
    208      -8.6445      1.00000
    209      -8.4901      1.00000
    210      -8.4781      1.00000
    211      -8.4389      1.00000
    212      -8.4352      1.00000
    213      -8.2508      1.00000
    214      -8.1816      1.00000
    215      -8.1035      1.00000
    216      -7.9624      1.00000
    217      -7.9051      1.00000
    218      -7.8935      1.00000
    219      -7.8778      1.00000
    220      -7.7941      1.00000
    221      -7.7275      1.00000
    222      -7.6836      1.00000
    223      -7.6461      1.00000
    224      -7.6134      1.00000
    225      -7.5683      1.00000
    226      -7.5551      1.00000
    227      -7.4953      1.00000
    228      -7.4430      1.00000
    229      -7.3879      1.00000
    230      -7.2995      1.00000
    231      -7.2369      1.00000
    232      -7.1568      1.00000
    233      -7.1178      1.00000
    234      -7.0861      1.00000
    235      -7.0252      1.00000
    236      -6.8929      1.00000
    237      -6.8839      1.00000
    238      -6.7864      1.00000
    239      -6.7135      1.00000
    240      -6.6540      1.00000
    241      -6.6118      1.00000
    242      -6.5304      1.00000
    243      -6.5036      1.00000
    244      -6.4343      1.00000
    245      -6.4204      1.00000
    246      -6.4018      1.00000
    247      -6.3758      1.00000
    248      -6.3063      1.00000
    249      -6.2609      1.00000
    250      -6.2358      1.00000
    251      -6.1994      1.00000
    252      -6.1847      1.00000
    253      -6.1533      1.00000
    254      -6.1080      1.00000
    255      -6.1026      1.00000
    256      -6.0867      1.00000
    257      -6.0609      1.00000
    258      -6.0361      1.00000
    259      -5.9540      1.00000
    260      -5.9488      1.00000
    261      -5.8842      1.00000
    262      -5.8554      1.00000
    263      -5.8496      1.00000
    264      -5.8290      1.00000
    265      -5.8050      1.00000
    266      -5.7967      1.00000
    267      -5.7648      1.00000
    268      -5.7208      1.00000
    269      -5.6930      1.00000
    270      -5.6833      1.00000
    271      -5.6684      1.00000
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    275      -5.5494      1.00000
    276      -5.5286      1.00000
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    279      -5.4502      1.00000
    280      -5.4289      1.00000
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    290      -5.2023      1.00000
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    292      -5.1228      1.00000
    293      -5.1041      1.00000
    294      -5.0566      1.00000
    295      -4.9915      1.00000
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    297      -4.9512      1.00000
    298      -4.8932      1.00000
    299      -4.8523      1.00000
    300      -4.8365      1.00000
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    303      -4.7046      1.00000
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    315      -4.3020      1.00000
    316      -4.2840      1.00000
    317      -4.2630      1.00000
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    319      -4.2017      1.00000
    320      -4.1659      1.00000
    321      -4.1564      1.00000
    322      -4.1008      1.00000
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    324      -4.0618      1.00000
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    326      -3.9986      1.00000
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    430       7.0151      0.00000
    431       7.0185      0.00000
    432       7.0434      0.00000
    433       7.1055      0.00000
    434       7.1184      0.00000
    435       7.1309      0.00000
    436       7.1638      0.00000
    437       7.2014      0.00000
    438       7.2183      0.00000
    439       7.2983      0.00000
    440       7.3147      0.00000
    441       7.3580      0.00000
    442       7.3939      0.00000
    443       7.4444      0.00000
    444       7.4602      0.00000
    445       7.4798      0.00000
    446       7.4971      0.00000
    447       7.5520      0.00000
    448       7.5604      0.00000
    449       7.5931      0.00000
    450       7.6255      0.00000
    451       7.6507      0.00000
    452       7.6995      0.00000
    453       7.7239      0.00000
    454       7.7427      0.00000
    455       7.7919      0.00000
    456       7.7997      0.00000
    457       7.8580      0.00000
    458       7.8778      0.00000
    459       7.9142      0.00000
    460       7.9354      0.00000
    461       8.0037      0.00000
    462       8.0339      0.00000
    463       8.0540      0.00000
    464       8.0694      0.00000
    465       8.1007      0.00000
    466       8.1210      0.00000
    467       8.1463      0.00000
    468       8.1726      0.00000
    469       8.1961      0.00000
    470       8.2221      0.00000
    471       8.2471      0.00000
    472       8.2891      0.00000
    473       8.3048      0.00000
    474       8.3398      0.00000
    475       8.4006      0.00000
    476       8.4084      0.00000
    477       8.4554      0.00000
    478       8.4734      0.00000
    479       8.4843      0.00000
    480       8.5339      0.00000
    481       8.5776      0.00000
    482       8.5978      0.00000
    483       8.6146      0.00000
    484       8.6338      0.00000
    485       8.6821      0.00000
    486       8.7290      0.00000
    487       8.7541      0.00000
    488       8.8037      0.00000
    489       8.8432      0.00000
    490       8.8582      0.00000
    491       8.8909      0.00000
    492       8.9404      0.00000
    493       8.9463      0.00000
    494       8.9580      0.00000
    495       8.9923      0.00000
    496       9.0571      0.00000
    497       9.0751      0.00000
    498       9.1310      0.00000
    499       9.1354      0.00000
    500       9.1568      0.00000
    501       9.2048      0.00000
    502       9.2220      0.00000
    503       9.2427      0.00000
    504       9.2780      0.00000
    505       9.2848      0.00000
    506       9.3383      0.00000
    507       9.3714      0.00000
    508       9.4483      0.00000
    509       9.4649      0.00000
    510       9.5150      0.00000
    511       9.5470      0.00000
    512       9.5597      0.00000
    513       9.6123      0.00000
    514       9.6474      0.00000
    515       9.6759      0.00000
    516       9.6813      0.00000
    517       9.7664      0.00000
    518       9.7796      0.00000
    519       9.8472      0.00000
    520       9.8604      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.739  16.635 -16.651  -0.007  -0.084  -0.120  -0.005  -0.073
 16.635   3.732  -6.568   0.004   0.019   0.019   0.004   0.017
-16.651  -6.568  15.587  -0.007  -0.027  -0.033  -0.006  -0.014
 -0.007   0.004  -0.007 -75.159   0.009   0.001 -65.499   0.012
 -0.084   0.019  -0.027   0.009 -75.171   0.030   0.012 -65.511
 -0.120   0.019  -0.033   0.001   0.030 -75.148  -0.003   0.032
 -0.005   0.004  -0.006 -65.499   0.012  -0.003 -57.133   0.013
 -0.073   0.017  -0.014   0.012 -65.511   0.032   0.013 -57.145
 -0.105   0.017  -0.019  -0.003   0.032 -65.488  -0.005   0.031
 -0.013  -0.003   0.011   7.385  -0.031   0.028   3.997  -0.036
 -0.072  -0.004   0.032  -0.031   7.387  -0.041  -0.036   4.002
 -0.073   0.010   0.012   0.028  -0.041   7.378   0.033  -0.049
 -0.002  -0.018   0.010  -0.070   0.009  -0.005  -0.061   0.010
  0.021   0.014  -0.007  -0.063   0.007   0.009  -0.055   0.008
 -0.010  -0.006   0.006   0.014  -0.077   0.039   0.013  -0.065
  0.052   0.012  -0.006   0.009  -0.110  -0.084   0.010  -0.095
  0.012  -0.003   0.001   0.012  -0.011  -0.107   0.012  -0.008
 -0.027   0.007   0.045   0.059   0.004   0.013   0.052   0.002
  0.021  -0.012  -0.088   0.048   0.007   0.004   0.046   0.005
  0.008  -0.001  -0.015  -0.005   0.065  -0.027  -0.006   0.059
  0.024  -0.020  -0.176   0.004   0.085   0.073   0.002   0.074
 -0.001  -0.004  -0.031  -0.003   0.012   0.073  -0.005   0.009
  0.046   0.023  -0.007  -0.038  -0.014  -0.019  -0.033  -0.015
 -0.052  -0.024   0.042  -0.029  -0.018  -0.014  -0.025  -0.019
 -0.002   0.006   0.012   0.000  -0.048   0.012  -0.002  -0.043
 -0.078  -0.033   0.090  -0.014  -0.058  -0.062  -0.015  -0.048
 -0.007   0.000   0.026  -0.001  -0.016  -0.040  -0.003  -0.015
  0.006  -0.000  -0.019  -0.008   0.035   0.016  -0.008   0.027
  0.012  -0.001  -0.036  -0.027   0.020   0.056  -0.027   0.015
  0.008  -0.001  -0.025  -0.034   0.004   0.027  -0.029  -0.000
  0.001  -0.001  -0.004  -0.015  -0.029   0.013  -0.010  -0.025
 -0.002   0.001  -0.003   0.027   0.048   0.053   0.021   0.030
  0.001   0.002  -0.006   0.030   0.055   0.036   0.025   0.041
 -0.008   0.002   0.023   0.053   0.026  -0.015   0.041   0.020
 -0.008  -0.007  -0.001   0.028  -0.112  -0.074   0.027  -0.103
 -0.019  -0.014  -0.001   0.119  -0.089  -0.157   0.106  -0.076
 -0.014  -0.008  -0.004   0.106   0.012  -0.083   0.100   0.008
 -0.001   0.001  -0.005   0.030   0.095  -0.068   0.030   0.088
  0.007  -0.005   0.011  -0.083  -0.116  -0.177  -0.077  -0.108
  0.001  -0.010   0.011  -0.118  -0.178  -0.087  -0.105  -0.160
  0.015   0.004   0.011  -0.143  -0.084   0.048  -0.137  -0.076
 pseudopotential strength for first ion, spin component:           2
-79.774  16.798 -16.772   0.017  -0.055  -0.104   0.014  -0.050
 16.798   3.729  -6.526  -0.007   0.006   0.012  -0.006   0.006
-16.772  -6.526  15.638   0.013   0.004  -0.013   0.010   0.011
  0.017  -0.007   0.013 -75.620  -0.201   0.032 -65.897  -0.168
 -0.055   0.006   0.004  -0.201 -75.823  -0.353  -0.168 -66.065
 -0.104   0.012  -0.013   0.032  -0.353 -75.822   0.028  -0.292
  0.014  -0.006   0.010 -65.897  -0.168   0.028 -57.476  -0.141
 -0.050   0.006   0.011  -0.168 -66.065  -0.292  -0.141 -57.615
 -0.092   0.011  -0.002   0.028  -0.292 -66.064   0.024  -0.242
  0.020   0.003  -0.002   7.103  -0.113   0.016   3.766  -0.104
 -0.031   0.000   0.014  -0.113   6.975  -0.226  -0.104   3.649
 -0.050   0.011  -0.000   0.016  -0.226   6.967   0.016  -0.211
  0.035  -0.006  -0.008  -0.084   0.012   0.018  -0.071   0.012
 -0.214   0.050  -0.042  -0.064   0.015   0.012  -0.057   0.014
 -0.063   0.015  -0.020   0.000  -0.061   0.055   0.003  -0.054
 -0.374   0.100  -0.106   0.012  -0.077  -0.046   0.012  -0.070
 -0.107   0.030  -0.040   0.003   0.009  -0.089   0.006   0.008
 -0.038  -0.001   0.017   0.076   0.002  -0.016   0.065   0.000
  0.216  -0.028  -0.022   0.048  -0.005   0.002   0.043  -0.006
  0.065  -0.011  -0.012   0.013   0.044  -0.047   0.010   0.040
  0.402  -0.061  -0.076   0.002   0.044   0.025   0.000   0.041
  0.112  -0.020  -0.009   0.012  -0.011   0.049   0.009  -0.009
  0.040   0.011  -0.000  -0.053  -0.013   0.016  -0.048  -0.015
 -0.201  -0.015  -0.043  -0.022   0.002  -0.013  -0.018  -0.001
 -0.059   0.000  -0.007  -0.024  -0.017   0.034  -0.025  -0.014
 -0.392  -0.030  -0.055  -0.013  -0.003   0.005  -0.015   0.001
 -0.110  -0.003  -0.011  -0.028   0.013  -0.008  -0.028   0.011
  0.006  -0.000  -0.016   0.002  -0.012  -0.008   0.001  -0.011
  0.012   0.000  -0.032   0.012  -0.006  -0.021   0.007  -0.005
  0.009   0.000  -0.026   0.009  -0.003  -0.007   0.007  -0.005
  0.002  -0.000  -0.005   0.007   0.004  -0.008   0.007   0.002
 -0.005  -0.000   0.018  -0.007  -0.012  -0.018  -0.006  -0.015
 -0.002   0.001   0.011  -0.009  -0.017  -0.008  -0.006  -0.015
 -0.011   0.000   0.034  -0.016  -0.008   0.005  -0.014  -0.007
 -0.012  -0.006  -0.001   0.024   0.065   0.039   0.018   0.056
 -0.020  -0.013  -0.003   0.038   0.039   0.152   0.023   0.033
 -0.012  -0.011  -0.004  -0.022   0.066   0.044  -0.021   0.052
 -0.002  -0.001   0.004  -0.066  -0.006  -0.039  -0.053  -0.006
  0.003   0.008  -0.011   0.044   0.191   0.107   0.037   0.152
 -0.003   0.002  -0.014   0.008   0.122   0.144   0.011   0.102
  0.012   0.013   0.002   0.089   0.043   0.008   0.074   0.037
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.004  -0.001  -0.001  -0.001   0.001   0.001   0.002  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.002
 -0.003   0.839   0.002  -0.044   0.274   0.228   0.049  -0.294  -0.245  -0.002   0.008   0.006   0.087  -0.097   0.026  -0.155
  0.004   0.002   0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000   0.000   0.002
 -0.001  -0.044   0.000   2.938   0.249  -0.085  -1.008  -0.263   0.090   0.028   0.006  -0.002   0.024  -0.036   0.064   0.038
 -0.001   0.274  -0.000   0.249   3.445   0.884  -0.263  -1.557  -0.948   0.006   0.041   0.024   0.130   0.082   0.023  -0.018
 -0.001   0.228   0.001  -0.085   0.884   3.371   0.089  -0.949  -1.472  -0.002   0.024   0.039   0.050   0.119   0.025   0.085
  0.001   0.049  -0.000  -1.008  -0.263   0.089   1.085   0.276  -0.094  -0.028  -0.007   0.003  -0.026   0.039  -0.070  -0.042
  0.001  -0.294  -0.000  -0.263  -1.557  -0.949   0.276   1.679   1.016  -0.007  -0.043  -0.026  -0.142  -0.090  -0.024   0.021
  0.002  -0.245  -0.001   0.090  -0.948  -1.472  -0.094   1.016   1.581   0.003  -0.026  -0.040  -0.054  -0.130  -0.027  -0.091
 -0.000  -0.002   0.000   0.028   0.006  -0.002  -0.028  -0.007   0.003   0.001   0.000  -0.000   0.001  -0.002   0.003   0.002
 -0.000   0.008  -0.000   0.006   0.041   0.024  -0.007  -0.043  -0.026   0.000   0.001   0.001   0.005   0.003  -0.000  -0.002
  0.000   0.006   0.000  -0.002   0.024   0.039   0.003  -0.026  -0.040  -0.000   0.001   0.001   0.001   0.004   0.001   0.001
  0.000   0.087   0.000   0.024   0.130   0.050  -0.026  -0.142  -0.054   0.001   0.005   0.001   1.939  -0.013  -0.070  -0.141
 -0.001  -0.097   0.000  -0.036   0.082   0.119   0.039  -0.090  -0.130  -0.002   0.003   0.004  -0.013   2.021  -0.015  -0.047
 -0.000   0.026   0.000   0.064   0.023   0.025  -0.070  -0.024  -0.027   0.003  -0.000   0.001  -0.070  -0.015   1.971  -0.120
 -0.002  -0.155   0.002   0.038  -0.018   0.085  -0.042   0.021  -0.091   0.002  -0.002   0.001  -0.141  -0.047  -0.120   1.745
 -0.000  -0.010   0.001   0.074   0.024  -0.093  -0.081  -0.026   0.102   0.003   0.000  -0.004  -0.081  -0.018  -0.067  -0.145
  0.000  -0.004  -0.000  -0.039  -0.040  -0.014   0.042   0.044   0.015  -0.001  -0.001  -0.000  -0.039  -0.006   0.003   0.005
 -0.001   0.024   0.000  -0.000  -0.043  -0.045   0.000   0.047   0.048   0.000  -0.001  -0.001  -0.006  -0.041   0.000   0.007
 -0.000   0.021   0.000  -0.036   0.009   0.020   0.039  -0.010  -0.022  -0.001   0.000   0.001   0.003   0.001  -0.034   0.010
 -0.002   0.097   0.000  -0.043   0.069   0.065   0.046  -0.076  -0.071  -0.001   0.002   0.002   0.004   0.008   0.009  -0.010
 -0.000   0.029   0.000  -0.038   0.041   0.078   0.040  -0.045  -0.085  -0.001   0.001   0.002   0.005   0.006   0.007   0.013
  0.000  -0.001  -0.000  -0.005  -0.005  -0.002   0.005   0.006   0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.003   0.000  -0.000  -0.006  -0.006   0.000   0.006   0.006   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.001
  0.000   0.002   0.000  -0.004   0.001   0.003   0.005  -0.001  -0.003  -0.000   0.000   0.000   0.000   0.000   0.000   0.002
  0.000   0.012   0.000  -0.005   0.009   0.008   0.006  -0.010  -0.009  -0.000   0.000   0.000   0.001   0.001   0.002   0.004
  0.000   0.004   0.000  -0.004   0.005   0.010   0.005  -0.006  -0.011  -0.000   0.000   0.000   0.001   0.000   0.000   0.003
 -0.001   0.009   0.000  -0.010  -0.008  -0.005   0.008   0.006   0.006  -0.000  -0.000  -0.000   0.003   0.001   0.001  -0.002
 -0.003   0.017   0.000  -0.034  -0.014  -0.030   0.028   0.015   0.023  -0.001  -0.000  -0.001   0.004   0.003   0.001   0.000
 -0.002   0.013   0.000  -0.006  -0.016  -0.016   0.007   0.011   0.015  -0.000  -0.000  -0.000   0.000   0.002   0.001  -0.001
 -0.000   0.008   0.000   0.015   0.013   0.033  -0.011  -0.013  -0.029   0.000   0.000   0.001   0.003  -0.001   0.005  -0.000
  0.001  -0.021  -0.000  -0.015  -0.079  -0.053   0.013   0.069   0.054  -0.000  -0.002  -0.001  -0.004  -0.004   0.002  -0.009
  0.000  -0.028  -0.000   0.010  -0.056  -0.072  -0.008   0.054   0.065   0.000  -0.001  -0.002  -0.003  -0.004  -0.003  -0.007
  0.002  -0.025  -0.000  -0.018  -0.017  -0.014   0.014   0.016   0.013  -0.000  -0.000  -0.000  -0.003   0.001  -0.003  -0.006
 -0.000   0.000   0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.001   0.001   0.000  -0.005  -0.001  -0.004   0.001   0.001   0.002  -0.000  -0.000  -0.000  -0.001  -0.001   0.000   0.000
 -0.000   0.001   0.000  -0.001  -0.004  -0.002   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.000   0.000   0.003   0.000   0.005  -0.001  -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001   0.001
  0.000  -0.001  -0.000  -0.001  -0.010  -0.004   0.001   0.005   0.004  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.002
  0.000  -0.002  -0.000   0.002  -0.005  -0.008  -0.000   0.004   0.004   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.002
  0.000  -0.001  -0.000  -0.002  -0.001  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001  -0.056   0.001   0.048  -0.031  -0.046  -0.053   0.033   0.049   0.001  -0.001  -0.002   0.078   0.010   0.059   0.115
 -0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001
  0.001   0.048  -0.000  -0.031   0.027   0.032   0.032  -0.031  -0.037  -0.002   0.001   0.001  -0.049  -0.008  -0.039  -0.066
  0.000  -0.031   0.000   0.027  -0.036  -0.038  -0.031   0.030   0.035   0.001  -0.002  -0.002   0.048   0.015   0.041   0.086
 -0.000  -0.046   0.000   0.032  -0.038  -0.049  -0.037   0.035   0.046   0.001  -0.002  -0.003   0.063   0.012   0.049   0.105
 -0.001  -0.053   0.000   0.032  -0.031  -0.037  -0.032   0.035   0.043   0.001  -0.001  -0.001   0.054   0.009   0.043   0.072
 -0.000   0.033  -0.000  -0.031   0.030   0.035   0.035  -0.023  -0.031  -0.001   0.001   0.001  -0.051  -0.017  -0.044  -0.093
  0.000   0.049  -0.000  -0.037   0.035   0.046   0.043  -0.031  -0.041  -0.001   0.001   0.002  -0.068  -0.013  -0.053  -0.113
  0.000   0.001  -0.000  -0.002   0.001   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.001  -0.002
  0.000  -0.001   0.000   0.001  -0.002  -0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001   0.003
  0.000  -0.002   0.000   0.001  -0.002  -0.003  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.002   0.000   0.002   0.004
  0.000   0.078  -0.000  -0.049   0.048   0.063   0.054  -0.051  -0.068  -0.002   0.001   0.002  -0.092  -0.018  -0.071  -0.148
  0.000   0.010  -0.000  -0.008   0.015   0.012   0.009  -0.017  -0.013  -0.000   0.001   0.000  -0.018  -0.005  -0.015  -0.032
  0.000   0.059  -0.000  -0.039   0.041   0.049   0.043  -0.044  -0.053  -0.001   0.001   0.002  -0.071  -0.015  -0.056  -0.117
  0.000   0.115  -0.001  -0.066   0.086   0.105   0.072  -0.093  -0.113  -0.002   0.003   0.004  -0.148  -0.032  -0.117  -0.248
  0.000   0.067  -0.000  -0.045   0.050   0.053   0.049  -0.054  -0.057  -0.002   0.002   0.002  -0.081  -0.017  -0.064  -0.133
  0.000  -0.007   0.000   0.005  -0.004  -0.005  -0.005   0.004   0.005   0.000  -0.000  -0.000   0.013   0.002   0.007   0.017
  0.001  -0.002   0.000   0.002  -0.001  -0.001  -0.002   0.001   0.001   0.000  -0.000  -0.000   0.002   0.004   0.002   0.006
  0.000  -0.006   0.000   0.005  -0.004  -0.004  -0.005   0.004   0.004   0.000  -0.000  -0.000   0.008   0.002   0.011   0.015
  0.002  -0.014   0.000   0.010  -0.008  -0.010  -0.011   0.008   0.010   0.000  -0.000  -0.000   0.018   0.006   0.015   0.036
  0.001  -0.007   0.000   0.005  -0.004  -0.005  -0.005   0.004   0.005   0.000  -0.000  -0.000   0.010   0.003   0.007   0.017
 -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001  -0.001   0.000   0.001  -0.000  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001   0.000   0.001   0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001   0.001
 -0.000   0.001   0.000   0.002  -0.000   0.002   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.002
 -0.000   0.000   0.000   0.004   0.001   0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.002  -0.000  -0.001  -0.003
  0.000   0.001   0.000   0.002   0.003   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001  -0.002  -0.001
  0.000   0.000   0.000  -0.001   0.002  -0.003   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.002  -0.001
 -0.001   0.001  -0.000  -0.002   0.006   0.002   0.002   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.003  -0.006
 -0.001   0.003  -0.000  -0.004   0.003   0.007   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.004   0.000  -0.003  -0.009
 -0.001  -0.001  -0.000  -0.002  -0.000   0.002   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.003  -0.000   0.002  -0.001
 -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.001   0.001   0.003  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.001   0.004   0.002   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.003   0.003   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0043: real time      0.0043
    FORNL :  cpu time      0.3017: real time      0.3024
    STRESS:  cpu time      2.8877: real time      2.8959
    FORCOR:  cpu time      0.4402: real time      0.4413
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1019.73148  1019.73148  1019.73148
  Ewald    -719.95936  -459.87878 -3922.65088  -678.61702  -141.84064 -1724.51380
  Hartree 22431.22821 22589.99918 19592.09675  -725.81923  -167.67146 -1890.92780
  E(xc)   -4576.17461 -4576.61019 -4575.21206    -0.44018     0.40556    -0.53956
  Local  -37126.00208-37539.83291-31084.34852  1405.13353   310.73267  3635.08191
  n-local   460.13408   448.31471   435.13556     8.66684    -2.11623     4.55221
  augment  3752.29632  3752.74163  3753.16040    -0.07181    -1.12062    -6.51811
  Kinetic 14758.80203 14765.59680 14781.98602    -8.71946     1.53891   -17.08117
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05608     0.06191    -0.10125     0.13268    -0.07181     0.05367
  in kB       0.04003     0.04419    -0.07227     0.09470    -0.05125     0.03831
  external pressure =        0.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2244.75
      direct lattice vectors                 reciprocal lattice vectors
    13.642671191  0.299459258  0.187494227     0.072412838  0.040903666 -0.000818817
    -6.563400443 11.616844060 -0.125725096    -0.001871518  0.085028546  0.000372888
     0.190523405 -0.057172426 13.993095664    -0.000987079  0.000215894  0.071478137

  length of vectors
    13.647245406 13.343354080 13.994509428     0.083170905  0.085049958  0.071485278


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.452E+03 0.658E+02 0.111E+03   -.460E+03 -.667E+02 -.121E+03   0.825E+01 0.863E+00 0.988E+01
   -.411E+02 0.278E+03 0.243E+03   0.352E+02 -.277E+03 -.241E+03   0.594E+01 -.122E+01 -.194E+01
   -.400E+02 -.244E+03 -.137E+03   0.400E+02 0.255E+03 0.139E+03   -.375E-01 -.114E+02 -.229E+01
   -.184E+03 -.302E+03 0.136E+03   0.183E+03 0.304E+03 -.137E+03   0.909E+00 -.153E+01 0.634E+00
   -.233E+03 0.139E+03 -.107E+04   0.239E+03 -.131E+03 0.110E+04   -.559E+01 -.837E+01 -.337E+02
   -.362E+02 -.295E+03 -.219E+03   0.347E+02 0.294E+03 0.222E+03   0.157E+01 0.445E+00 -.269E+01
   -.285E+03 -.202E+03 0.266E+03   0.286E+03 0.202E+03 -.267E+03   -.178E+01 -.155E+00 0.107E+01
   -.847E+00 0.402E+03 0.354E+03   -.738E+01 -.394E+03 -.342E+03   0.822E+01 -.762E+01 -.117E+02
   0.243E+02 0.341E+03 0.218E+03   -.236E+02 -.340E+03 -.218E+03   -.730E+00 -.171E+01 -.957E+00
   -.194E+03 -.170E+03 0.630E+02   0.195E+03 0.164E+03 -.684E+02   -.623E+00 0.610E+01 0.540E+01
   0.560E+02 0.297E+03 0.146E+03   -.445E+02 -.297E+03 -.148E+03   -.115E+02 -.372E+00 0.109E+01
   -.228E+03 -.842E+02 -.258E+03   0.234E+03 0.762E+02 0.258E+03   -.632E+01 0.791E+01 -.903E-01
   0.187E+02 -.254E+03 -.134E+03   -.230E+02 0.253E+03 0.133E+03   0.429E+01 0.122E+01 0.469E+00
   0.252E+03 -.290E+02 0.273E+03   -.252E+03 0.310E+02 -.266E+03   0.672E+00 -.200E+01 -.709E+01
   -.281E+03 -.134E+03 0.178E+03   0.281E+03 0.133E+03 -.187E+03   0.475E+00 0.592E+00 0.862E+01
   0.549E+01 0.383E+03 0.305E+03   -.160E+01 -.387E+03 -.312E+03   -.388E+01 0.368E+01 0.658E+01
   -.164E+03 0.209E+02 -.318E+03   0.164E+03 -.247E+02 0.318E+03   -.491E+00 0.382E+01 0.972E-02
   -.327E+03 0.176E+03 -.263E+03   0.327E+03 -.180E+03 0.255E+03   -.432E+00 0.429E+01 0.845E+01
   0.252E+03 -.368E+02 0.298E+03   -.253E+03 0.401E+02 -.286E+03   0.717E+00 -.330E+01 -.120E+02
   0.300E+03 -.232E+03 0.179E+03   -.291E+03 0.229E+03 -.189E+03   -.900E+01 0.315E+01 0.965E+01
   -.278E+02 -.290E+03 -.244E+03   0.174E+02 0.293E+03 0.246E+03   0.103E+02 -.239E+01 -.123E+01
   0.216E+03 0.153E+03 -.144E+03   -.216E+03 -.146E+03 0.149E+03   0.260E+00 -.607E+01 -.447E+01
   -.196E+02 -.367E+03 -.320E+03   0.193E+02 0.364E+03 0.308E+03   0.295E+00 0.337E+01 0.116E+02
   0.137E+03 0.547E+02 -.871E+02   -.140E+03 -.537E+02 0.924E+02   0.284E+01 -.931E+00 -.549E+01
   0.546E+02 0.172E+03 -.915E+02   -.522E+02 -.176E+03 0.911E+02   -.250E+01 0.355E+01 0.360E+00
   -.776E+02 -.201E+03 -.111E+03   0.820E+02 0.202E+03 0.108E+03   -.458E+01 -.124E+01 0.311E+01
   0.784E+02 -.126E+03 0.115E+03   -.824E+02 0.129E+03 -.112E+03   0.422E+01 -.311E+01 -.349E+01
   0.123E+03 -.121E+03 0.207E+03   -.125E+03 0.120E+03 -.206E+03   0.256E+01 0.524E+00 -.113E+01
   -.769E+02 0.522E+02 -.125E+03   0.770E+02 -.509E+02 0.132E+03   -.501E-01 -.134E+01 -.671E+01
   -.106E+03 0.131E+03 -.114E+03   0.102E+03 -.129E+03 0.109E+03   0.426E+01 -.153E+01 0.534E+01
   -.794E+02 0.102E+03 -.107E+03   0.782E+02 -.102E+03 0.105E+03   0.123E+01 -.129E+00 0.123E+01
   0.837E+02 0.114E+03 0.101E+03   -.815E+02 -.116E+03 -.960E+02   -.231E+01 0.148E+01 -.532E+01
   -.115E+03 -.713E+02 0.895E+02   0.112E+03 0.755E+02 -.873E+02   0.322E+01 -.434E+01 -.240E+01
   -.962E+02 -.480E+01 0.104E+03   0.975E+02 0.269E+01 -.103E+03   -.139E+01 0.217E+01 -.160E+01
   0.134E+03 -.807E+01 -.929E+02   -.129E+03 0.282E+01 0.918E+02   -.577E+01 0.548E+01 0.115E+01
   0.612E+02 -.678E+02 0.909E+02   -.597E+02 0.679E+02 -.972E+02   -.151E+01 -.843E-01 0.656E+01
   0.904E+02 0.992E+02 -.469E+02   -.884E+02 -.949E+02 0.484E+02   -.214E+01 -.452E+01 -.151E+01
   -.139E+03 0.225E+03 -.120E+03   0.178E+03 -.224E+03 0.121E+03   -.392E+02 -.123E+01 -.431E+00
   -.221E+03 0.216E+03 -.898E+02   0.240E+03 -.233E+03 0.855E+02   -.190E+02 0.173E+02 0.433E+01
   0.105E+03 -.127E+03 -.332E+03   -.885E+02 0.137E+03 0.359E+03   -.161E+02 -.967E+01 -.272E+02
   -.626E+02 -.240E+03 0.352E+03   0.786E+02 0.245E+03 -.376E+03   -.161E+02 -.452E+01 0.244E+02
   0.271E+03 -.420E+02 0.348E+03   -.286E+03 0.619E+02 -.375E+03   0.152E+02 -.200E+02 0.267E+02
   -.330E+02 -.323E+02 -.270E+03   0.580E+02 0.455E+02 0.284E+03   -.251E+02 -.133E+02 -.139E+02
   -.785E+02 -.997E+02 0.277E+03   0.997E+02 0.804E+02 -.293E+03   -.212E+02 0.193E+02 0.165E+02
   0.713E+02 -.175E+03 -.166E+03   -.430E+02 0.195E+03 0.167E+03   -.284E+02 -.198E+02 -.665E+00
   0.249E+03 -.222E+03 0.128E+03   -.269E+03 0.240E+03 -.127E+03   0.199E+02 -.184E+02 -.142E+01
   0.150E+03 -.161E+03 0.104E+03   -.164E+03 0.182E+03 -.994E+02   0.143E+02 -.212E+02 -.481E+01
   -.311E+03 -.115E+03 -.258E+03   0.319E+03 0.882E+02 0.259E+03   -.766E+01 0.267E+02 -.808E+00
   -.100E+03 -.758E+02 0.431E+03   0.125E+03 0.662E+02 -.448E+03   -.242E+02 0.965E+01 0.168E+02
   0.768E+02 0.838E+02 -.339E+03   -.960E+02 -.659E+02 0.360E+03   0.192E+02 -.181E+02 -.218E+02
   -.605E+02 0.114E+03 0.264E+03   0.368E+02 -.129E+03 -.281E+03   0.238E+02 0.147E+02 0.169E+02
   0.694E+02 0.126E+03 -.402E+03   -.888E+02 -.114E+03 0.431E+03   0.195E+02 -.120E+02 -.298E+02
   -.588E+02 0.132E+03 0.217E+03   0.377E+02 -.140E+03 -.227E+03   0.212E+02 0.840E+01 0.980E+01
   0.107E+03 0.125E+03 -.316E+03   -.127E+03 -.110E+03 0.338E+03   0.200E+02 -.151E+02 -.214E+02
   0.959E+02 0.131E+03 0.459E+03   -.101E+03 -.140E+03 -.483E+03   0.514E+01 0.921E+01 0.241E+02
   -.129E+03 -.515E+02 -.189E+03   0.125E+03 0.481E+02 0.209E+03   0.415E+01 0.344E+01 -.200E+02
   -.594E+02 -.111E+03 -.166E+03   0.542E+02 0.109E+03 0.177E+03   0.521E+01 0.141E+01 -.111E+02
   0.368E+03 0.101E+03 0.173E+03   -.393E+03 -.130E+03 -.180E+03   0.247E+02 0.290E+02 0.721E+01
   -.661E+02 0.485E+03 0.267E+02   0.827E+02 -.513E+03 -.195E+02   -.166E+02 0.283E+02 -.726E+01
   -.341E+03 -.230E+03 -.550E+02   0.348E+03 0.242E+03 0.714E+02   -.716E+01 -.126E+02 -.165E+02
   0.282E+03 0.149E+03 0.175E+03   -.301E+03 -.179E+03 -.184E+03   0.185E+02 0.297E+02 0.926E+01
   -.173E+03 0.295E+03 0.417E+02   0.207E+03 -.309E+03 -.390E+02   -.345E+02 0.136E+02 -.275E+01
   0.331E+03 -.196E+03 -.132E+03   -.352E+03 0.188E+03 0.161E+03   0.206E+02 0.879E+01 -.292E+02
   -.612E+02 0.408E+03 -.548E+02   0.833E+02 -.424E+03 0.730E+02   -.222E+02 0.162E+02 -.182E+02
   0.518E+02 -.416E+03 0.915E+02   -.734E+02 0.430E+03 -.116E+03   0.217E+02 -.141E+02 0.250E+02
   -.349E+03 0.142E+03 0.484E+02   0.375E+03 -.133E+03 -.693E+02   -.264E+02 -.932E+01 0.210E+02
   0.919E+02 -.416E+03 0.137E+03   -.114E+03 0.435E+03 -.164E+03   0.219E+02 -.185E+02 0.267E+02
   0.909E+02 -.363E+03 0.208E+02   -.119E+03 0.381E+03 -.354E+02   0.283E+02 -.184E+02 0.146E+02
   -.321E+03 -.316E+03 -.245E+03   0.334E+03 0.333E+03 0.262E+03   -.130E+02 -.169E+02 -.171E+02
   -.367E+03 0.259E+02 -.750E+02   0.393E+03 -.444E+01 0.675E+02   -.257E+02 -.215E+02 0.754E+01
   0.308E+03 0.242E+03 -.235E+02   -.292E+03 -.269E+03 0.354E+01   -.167E+02 0.274E+02 0.200E+02
   0.112E+03 0.183E+03 0.163E+03   -.112E+03 -.188E+03 -.175E+03   0.459E+00 0.427E+01 0.116E+02
   0.912E+02 0.190E+03 0.213E+03   -.115E+03 -.180E+03 -.214E+03   0.241E+02 -.991E+01 0.142E+01
   -.922E+02 -.273E+03 -.257E+03   0.102E+03 0.284E+03 0.267E+03   -.971E+01 -.110E+02 -.109E+02
   -.728E+02 -.346E+03 -.379E+03   0.743E+02 0.363E+03 0.397E+03   -.143E+01 -.169E+02 -.179E+02
   0.240E+03 0.177E+03 -.296E+03   -.271E+03 -.162E+03 0.315E+03   0.305E+02 -.158E+02 -.198E+02
   -.100E+03 0.238E+03 0.362E+03   0.919E+02 -.254E+03 -.393E+03   0.843E+01 0.160E+02 0.314E+02
   -.158E+03 -.296E+03 0.367E+03   0.174E+03 0.298E+03 -.396E+03   -.165E+02 -.217E+01 0.299E+02
   0.115E+03 0.360E+03 -.315E+03   -.135E+03 -.362E+03 0.332E+03   0.200E+02 0.259E+01 -.167E+02
   0.723E+02 0.388E+03 0.254E+03   -.748E+02 -.407E+03 -.263E+03   0.250E+01 0.186E+02 0.923E+01
   0.170E+03 0.973E+02 -.272E+03   -.186E+03 -.106E+03 0.305E+03   0.155E+02 0.919E+01 -.329E+02
   -.983E+02 -.839E+02 0.363E+03   0.116E+03 0.608E+02 -.389E+03   -.181E+02 0.232E+02 0.263E+02
   -.364E+03 -.982E+02 0.465E+03   0.383E+03 0.982E+02 -.491E+03   -.194E+02 -.527E-01 0.251E+02
   -.115E+02 -.289E+03 -.388E+03   0.352E+02 0.303E+03 0.415E+03   -.237E+02 -.144E+02 -.272E+02
   0.980E+02 0.370E+03 0.386E+03   -.108E+03 -.386E+03 -.403E+03   0.966E+01 0.161E+02 0.163E+02
   0.150E+03 -.410E+02 0.333E+03   -.139E+03 0.628E+02 -.351E+03   -.107E+02 -.218E+02 0.175E+02
   -.132E+03 -.129E+02 -.392E+03   0.124E+03 -.767E+01 0.416E+03   0.737E+01 0.207E+02 -.239E+02
   0.275E+03 -.152E+03 0.332E+03   -.274E+03 0.179E+03 -.342E+03   -.119E+01 -.267E+02 0.969E+01
   0.873E+02 0.546E+02 0.308E+03   -.696E+02 -.351E+02 -.323E+03   -.178E+02 -.196E+02 0.148E+02
   -.110E+03 -.250E+02 -.338E+03   0.971E+02 0.569E+01 0.357E+03   0.127E+02 0.194E+02 -.191E+02
   -.256E+03 0.113E+03 -.297E+03   0.255E+03 -.139E+03 0.312E+03   0.127E+01 0.265E+02 -.146E+02
   0.330E+03 -.347E+03 0.134E+03   -.349E+03 0.364E+03 -.143E+03   0.192E+02 -.174E+02 0.904E+01
   0.214E+03 -.399E+03 0.606E+02   -.223E+03 0.421E+03 -.637E+02   0.946E+01 -.219E+02 0.304E+01
   0.755E+02 0.162E+03 -.178E+03   -.674E+02 -.160E+03 0.174E+03   -.809E+01 -.169E+01 0.439E+01
   -.186E+03 -.365E+02 -.232E+03   0.188E+03 0.351E+02 0.227E+03   -.226E+01 0.146E+01 0.478E+01
   0.633E+02 0.326E+03 0.415E+01   -.730E+02 -.314E+03 -.272E+02   0.971E+01 -.111E+02 0.231E+02
   0.295E+03 0.212E+03 -.849E+02   -.317E+03 -.228E+03 0.647E+02   0.216E+02 0.155E+02 0.202E+02
   -.348E+03 -.276E+02 -.614E+02   0.368E+03 0.328E+02 0.375E+02   -.196E+02 -.517E+01 0.240E+02
   -.378E+03 -.365E+02 -.207E+02   0.396E+03 0.495E+02 -.823E+01   -.176E+02 -.130E+02 0.290E+02
   0.104E+03 -.338E+03 -.318E+02   -.116E+03 0.347E+03 0.547E+01   0.112E+02 -.974E+01 0.264E+02
   0.341E+03 0.191E+01 0.442E+02   -.361E+03 -.117E+02 -.176E+02   0.196E+02 0.983E+01 -.267E+02
   -.945E+01 0.119E+03 0.139E+02   0.510E+01 -.117E+03 0.132E+02   0.437E+01 -.199E+01 -.272E+02
   0.645E+03 -.216E+02 0.119E+03   -.681E+03 0.140E+02 -.951E+02   0.361E+02 0.756E+01 -.240E+02
   0.300E+03 0.473E+02 0.986E+01   -.328E+03 -.600E+02 -.131E+02   0.283E+02 0.127E+02 0.324E+01
   -.331E+03 0.342E+03 -.105E+03   0.349E+03 -.358E+03 0.113E+03   -.172E+02 0.154E+02 -.870E+01
   -.225E+03 0.509E+03 -.340E+02   0.237E+03 -.534E+03 0.382E+02   -.112E+02 0.256E+02 -.419E+01
   -.213E+03 -.208E+03 0.639E+02   0.226E+03 0.210E+03 -.383E+02   -.129E+02 -.226E+01 -.257E+02
   -.239E+03 -.180E+03 0.998E+02   0.257E+03 0.191E+03 -.782E+02   -.179E+02 -.113E+02 -.217E+02
   0.107E+02 -.400E+02 -.944E+02   -.202E+02 0.275E+02 0.980E+02   0.952E+01 0.125E+02 -.363E+01
 -----------------------------------------------------------------------------------------------
   -.199E+02 -.808E+01 -.179E+02   -.686E-12 0.181E-12 0.739E-12   0.202E+02 0.735E+01 0.176E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.31857      4.00209      5.38210        -0.017744     -0.004300      0.009502
     -1.12256      5.13402      7.60016         0.005272      0.004219     -0.009344
     12.04623      3.00518      1.46890        -0.001741      0.005538     -0.004082
      3.26466      7.74368      7.91948         0.010785      0.009553     -0.000380
      4.58823      3.98189      8.22080        -0.008686      0.008536     -0.007381
     -1.13848     10.33859     10.68426        -0.005856     -0.010479      0.001388
      8.46004      6.74394      3.19604        -0.008201      0.005714     -0.000212
      8.35503      1.60967      3.29277        -0.007627      0.000061      0.002645
      8.71542      9.10643     12.79844         0.002993     -0.001283     -0.004198
     -3.53434     11.39895     12.58505        -0.004653     -0.012259      0.004329
      5.62362      8.84057     12.66608         0.001992      0.009038      0.003718
     -5.08886      9.09850      1.66123        -0.003691     -0.003893      0.002585
      1.57151      2.89952      1.30072        -0.005559     -0.000006      0.002881
     12.30605      2.85418     12.46499        -0.001142      0.004828     -0.007246
      9.86470      4.26941      3.37703        -0.012130      0.000329     -0.002842
      5.27578      1.70288      3.17556         0.003801     -0.000689     -0.003766
      1.65252      5.13118     10.99659         0.001650      0.001320      0.002062
      8.72006      1.36658      6.21892         0.005740      0.003206      0.006780
     -1.08488     10.46567      7.64040         0.008600     -0.013675     -0.002715
      5.47894      6.81466      3.27132        -0.013000      0.007847      0.004187
      1.87572     10.50137     10.94655        -0.022664      0.000484      0.003063
     -2.60681      7.80650     10.57916         0.004320      0.008252     -0.003732
      8.66411      6.57784      6.35651        -0.005992      0.003014     -0.004062
     -1.36985      5.04920     10.75081        -0.025814      0.031482     -0.004498
      5.57748      1.59102      6.41186         0.004889      0.000160      0.007212
      5.69943      6.44170      6.52729        -0.001986     -0.009358     -0.004070
     -2.65336      7.72742      7.42729        -0.001169     -0.004987     -0.002806
      3.61922      4.32168      2.79984        -0.008540      0.011772     -0.002748
      3.25248      7.74076     11.11470        -0.007580      0.001064      0.015653
     10.25289      4.11172      6.47762         0.006565     -0.001016     -0.004394
      2.97236      0.26366      1.83402        -0.002508      0.007139      0.004601
      1.80784      5.23942      7.76864         0.010915     -0.004478     -0.007877
      2.06112     10.40373      7.76145        -0.003064     -0.010174     -0.003196
      1.87049      2.45859     12.18777        -0.004547     -0.022061     -0.013006
      5.33509      9.37966      1.72739        -0.002334      0.007390      0.001462
      4.29173     11.65966     12.32459        -0.006421     -0.037926     -0.001703
     10.64517      0.40862      1.46563        -0.008412     -0.014447      0.005582
     11.89838      1.25136      1.44643         0.012866      0.010442     -0.003856
     -1.14560      8.71281     10.46980         0.004172      0.008049     -0.007089
     -0.01820      5.26014     11.43324         0.011862     -0.001813      0.003970
     -1.61164      6.56739      7.03438         0.001972      0.000052     -0.005908
      2.14409      6.70148      7.31314         0.005131      0.006792     -0.001853
      7.05794      1.81475      6.66498         0.003704      0.006930      0.001803
      5.11005     10.42393     12.07044        -0.010723      0.019089     -0.003142
      6.76455      9.83309      1.76555         0.004076      0.002143      0.001126
     -4.98162     10.43977     12.65521        -0.002360      0.001607      0.010110
      8.51661      3.17788      3.49534        -0.008376      0.002632      0.002657
      5.38935      4.90618      6.77269        -0.003701     -0.005805      0.001963
      4.70279      3.24839      2.54889        -0.000156      0.002346      0.003259
      2.45566      8.94709     11.53802         0.000043     -0.015372      0.010394
      0.63750     10.09572      7.35259         0.005763     -0.004530     -0.005025
      9.34292      5.13913      7.15627         0.004501      0.007790      0.002567
      0.35686      2.33270     12.00517        -0.013325     -0.012335     -0.015901
      2.08889      1.47845      2.14777         0.000055     -0.006506     -0.001512
      6.97683      6.54233      2.54989        -0.006376     -0.004401     -0.002849
     11.11705      3.36825      2.66606        -0.006389     -0.005636     -0.006858
     -2.25471     10.72105     11.73564         0.003153     -0.007562     -0.005973
     -1.90334      3.65936     11.02411        -0.000825     -0.021263      0.003550
     -1.98906      3.89161      7.04837         0.005027     -0.002747     -0.012134
      4.71103      7.23861      7.43358         0.005988      0.002498      0.013775
      5.14775      0.15445      6.58805         0.004329     -0.001283     -0.004117
      4.67234      7.76923     11.62055        -0.004220     -0.006245      0.001274
      4.91821      8.44232      2.84063        -0.000355     -0.001401      0.006180
      4.23014      0.39775      2.71386         0.000753      0.003369      0.010478
     -3.85576      7.57438      6.51351         0.000776      0.001503     -0.016015
      2.37108      3.61485     11.30192        -0.003719      0.000332     -0.014276
      2.51379      4.29815      1.76824         0.003592     -0.005398     -0.002295
      2.97118     11.69037     11.60630         0.006106      0.004237      0.008002
      8.83702      8.30397      3.12424        -0.009418     -0.012931      0.004758
      2.63303     11.63106      7.10391         0.003869      0.018586     -0.001532
      2.91506      4.29332      7.30769         0.002561      0.003093      0.003874
     -3.95550      8.29472     11.45539        -0.008700      0.006329      0.003543
      9.41604      1.01190      2.08266         0.001357      0.004319     -0.000487
     -0.08605      3.05220      1.54233         0.007400      0.002562      0.014780
      0.28108     10.84286     11.25535         0.029389      0.001209      0.009685
     -2.33279      6.12990     11.11121         0.027737     -0.033686     -0.011859
      0.44998      4.89822      7.10157         0.006951      0.007813     -0.004471
      2.94802      9.17690      7.26517         0.010920      0.008438      0.005358
      4.77862      2.50065      7.40443         0.001212     -0.005982      0.000801
      7.24702      8.50569     12.51193         0.000236     -0.002025     -0.004113
      4.39902     10.67935      2.05777         0.002035      0.006351      0.000472
      2.58198      1.20479     11.75884        -0.004381      0.013184      0.003994
      9.55869      5.75262      2.58255        -0.003443     -0.005707     -0.008697
      7.04966      6.79844      7.08053         0.011023     -0.001814      0.007890
      6.87796      1.24093      2.82260         0.007551     -0.001358      0.001054
     -1.94160      9.02551      7.12448         0.008321      0.010887     -0.011617
      2.57485      6.46851     11.56615        -0.001987     -0.010221      0.007852
      4.25613      5.70567      2.76722        -0.013404     -0.005786      0.005341
     11.63500      1.27858     12.16000         0.009699      0.038134     -0.006323
     -4.33047     10.61519      2.09127         0.003741     -0.004865      0.001508
      9.75305      2.69882      6.70840         0.002112      0.001991     -0.001697
     11.75911      3.35824     13.99315         0.011830      0.000821     -0.003078
     -1.37788     11.01088      9.21034         0.009853     -0.001050     -0.001988
     -1.09400      5.12268      9.19727         0.009621     -0.003645      0.001971
      3.28468      7.71603      9.52382        -0.002761     -0.000958      0.007336
      5.16784      2.11938      5.00169        -0.002348      0.006057     -0.001861
      4.86821      8.89801      0.36085         0.002832      0.001733      0.005788
      3.35776      0.27127      0.35609         0.007546      0.000208      0.001868
     10.53250      4.46415      5.04864         0.000201      0.002211     -0.000236
      5.38829      6.74294      5.08758         0.000660      0.006450      0.008813
     -3.05541      7.51758      8.86047        -0.002682      0.005106     -0.014977
      1.66977      5.26174      9.25263        -0.001354      0.010381      0.000460
      2.97744      4.04796      4.17960        -0.008770     -0.005659      0.005751
      3.84880     11.60618     13.87449         0.001019     -0.001904     -0.002319
     -4.62799      8.48660      0.11798         0.001473     -0.008428      0.007211
      8.81597      0.81735      4.61202        -0.000337     -0.001103      0.009587
      2.27878     10.45390      9.24773        -0.002008     -0.004169     -0.006395
      2.20037      2.80262     13.62305        -0.015957      0.006537     -0.003450
      8.28621      6.29206      4.75647        -0.003403     -0.008535      0.009709
 -----------------------------------------------------------------------------------
    total drift:                                0.304015     -0.724661     -0.302058


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1000.95442411 eV

  energy  without entropy=    -1000.92996355  energy(sigma->0) =    -1000.94219383
 
 d Force = 0.3800456E-02[ 0.247E-03, 0.735E-02]  d Energy = 0.3645036E-02 0.155E-03
 d Force =-0.6139171E+00[-0.644E+00,-0.584E+00]  d Ewald  =-0.8291337E+00 0.215E+00


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


    POTLOK:  cpu time      2.2169: real time      2.2233


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


 stress matrix after NEB project (eV)
      0.05608      0.13330      0.05367
      0.13268      0.06191     -0.07031
      0.05515     -0.07181     -0.10125
  FORCES: max atom, RMS     0.045218    0.014506
  FORCE total and by dimension    0.151449    0.038134
  Stress total and by dimension    0.261964    0.133302


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


    WAVPRE:  cpu time      0.0159: real time      0.0161
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      42656.04 KBytes
  max/ min on nodes  :       1663.63        922.77

    ORTHCH:  cpu time      0.1776: real time      0.1782
    POTLOK:  cpu time      2.1880: real time      2.1939
    EDDIAG:  cpu time      0.5187: real time      0.5203
     LOOP+:  cpu time    310.7738: real time    311.6546


--------------------------------------- Ionic step        4  -------------------------------------------




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


    TRIAL :  cpu time      2.7467: real time      2.7540
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7540: real time      2.7613

 eigenvalue-minimisations  :  2930
 total energy-change (2. order) : 0.1123297E-04  (-0.1034936E-03)
 number of electron     770.9999813 magnetization      -0.4066812
 augmentation part      163.9619905 magnetization      -0.3632707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73239394
  Ewald energy   TEWEN  =     -5102.11341532
  -Hartree energ DENC   =    -64613.37080062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69176113
  PAW double counting   =     84636.58963518   -92071.96823674
  entropy T*S    EENTRO =        -0.02442173
  eigenvalues    EBANDS =    -21653.76817034
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95441289 eV

  energy without entropy =    -1000.92999117  energy(sigma->0) =    -1000.94220203


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




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


    TRIAL :  cpu time      3.2253: real time      3.2345
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.2269: real time      3.2364

 eigenvalue-minimisations  :  3670
 total energy-change (2. order) :-0.8044517E-05  (-0.8045786E-05)
 number of electron     770.9999813 magnetization      -0.4066812
 augmentation part      163.9619905 magnetization      -0.3632707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73239394
  Ewald energy   TEWEN  =     -5102.11341532
  -Hartree energ DENC   =    -64613.37080062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69176113
  PAW double counting   =     84636.58963518   -92071.96823674
  entropy T*S    EENTRO =        -0.02442173
  eigenvalues    EBANDS =    -21653.76817839
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95442094 eV

  energy without entropy =    -1000.92999921  energy(sigma->0) =    -1000.94221007


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




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


    TRIAL :  cpu time      3.2176: real time      3.2264
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.2193: real time      3.2284

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.4429021E-06  (-0.4445000E-06)
 number of electron     770.9999813 magnetization      -0.4066812
 augmentation part      163.9619905 magnetization      -0.3632707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73239394
  Ewald energy   TEWEN  =     -5102.11341532
  -Hartree energ DENC   =    -64613.37080062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69176113
  PAW double counting   =     84636.58963518   -92071.96823674
  entropy T*S    EENTRO =        -0.02442173
  eigenvalues    EBANDS =    -21653.76817883
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95442138 eV

  energy without entropy =    -1000.92999965  energy(sigma->0) =    -1000.94221052


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




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


    TRIAL :  cpu time      2.3933: real time      2.3998
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.3946: real time      2.4016

 eigenvalue-minimisations  :  2340
 total energy-change (2. order) :-0.3965397E-07  (-0.3712165E-07)
 number of electron     770.9999813 magnetization      -0.4066812
 augmentation part      163.9619905 magnetization      -0.3632707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73239394
  Ewald energy   TEWEN  =     -5102.11341532
  -Hartree energ DENC   =    -64613.37080062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69176113
  PAW double counting   =     84636.58963518   -92071.96823674
  entropy T*S    EENTRO =        -0.02442173
  eigenvalues    EBANDS =    -21653.76817887
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95442142 eV

  energy without entropy =    -1000.92999969  energy(sigma->0) =    -1000.94221056


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




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


    TRIAL :  cpu time      2.2201: real time      2.2263
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1481: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      2.3702: real time      2.3772

 eigenvalue-minimisations  :  1970
 total energy-change (2. order) :-0.7989001E-08  (-0.8834107E-08)
 number of electron     770.9999813 magnetization      -0.4087324
 augmentation part      163.9608843 magnetization      -0.3640202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73239394
  Ewald energy   TEWEN  =     -5102.11341532
  -Hartree energ DENC   =    -64613.37080062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69176113
  PAW double counting   =     84636.58963518   -92071.96823674
  entropy T*S    EENTRO =        -0.02442173
  eigenvalues    EBANDS =    -21653.76817888
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95442143 eV

  energy without entropy =    -1000.92999970  energy(sigma->0) =    -1000.94221056


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




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


    POTLOK:  cpu time      0.4931: real time      0.4943
    SETDIJ:  cpu time      1.7601: real time      1.7656
    TRIAL :  cpu time      1.9079: real time      1.9130
    CORREC:  cpu time      3.0860: real time      3.0946
    CHARGE:  cpu time      0.1478: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time      7.3960: real time      7.4169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1372362E-05  (-0.8038544E-05)
 number of electron     770.9999813 magnetization      -0.4075733
 augmentation part      163.9614574 magnetization      -0.3636358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73239394
  Ewald energy   TEWEN  =     -5102.11341532
  -Hartree energ DENC   =    -64613.15852892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68862368
  PAW double counting   =     84636.49584190   -92071.82148513
  entropy T*S    EENTRO =        -0.02444370
  eigenvalues    EBANDS =    -21654.03027283
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95442280 eV

  energy without entropy =    -1000.92997910  energy(sigma->0) =    -1000.94220095


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




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


    POTLOK:  cpu time      0.4409: real time      0.4420
    SETDIJ:  cpu time      1.7754: real time      1.7803
    TRIAL :  cpu time      1.9240: real time      1.9297
    CORREC:  cpu time      3.0864: real time      3.0951
    CHARGE:  cpu time      0.1408: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      7.3687: real time      7.3894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7616109E-05  (-0.1710312E-05)
 number of electron     770.9999813 magnetization      -0.4069187
 augmentation part      163.9613321 magnetization      -0.3634034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73239394
  Ewald energy   TEWEN  =     -5102.11341532
  -Hartree energ DENC   =    -64613.35055694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69293713
  PAW double counting   =     84636.71814410   -92072.09580184
  entropy T*S    EENTRO =        -0.02445608
  eigenvalues    EBANDS =    -21653.79052939
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95443042 eV

  energy without entropy =    -1000.92997434  energy(sigma->0) =    -1000.94220238


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




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


    POTLOK:  cpu time      0.4307: real time      0.4321
    SETDIJ:  cpu time      1.7745: real time      1.7794
    TRIAL :  cpu time      1.9039: real time      1.9092
    CORREC:  cpu time      3.1025: real time      3.1114
    CHARGE:  cpu time      0.1609: real time      0.1612
    --------------------------------------------
      LOOP:  cpu time      7.3735: real time      7.3946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1077497E-05  (-0.6076351E-07)
 number of electron     770.9999813 magnetization      -0.4068814
 augmentation part      163.9612955 magnetization      -0.3633869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73239394
  Ewald energy   TEWEN  =     -5102.11341532
  -Hartree energ DENC   =    -64613.37770549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69221073
  PAW double counting   =     84636.76373216   -92072.12477344
  entropy T*S    EENTRO =        -0.02445678
  eigenvalues    EBANDS =    -21653.77925960
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95443149 eV

  energy without entropy =    -1000.92997471  energy(sigma->0) =    -1000.94220310


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




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


    POTLOK:  cpu time      0.4733: real time      0.4744
    SETDIJ:  cpu time      1.7719: real time      1.7768
    TRIAL :  cpu time      1.9292: real time      1.9348
    CORREC:  cpu time      3.0870: real time      3.0956
    EDDIAG:  cpu time      0.5117: real time      0.5133
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.9166: real time      7.9392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6533810E-07  (-0.1012560E-07)
 number of electron     770.9999813 magnetization      -0.4068641
 augmentation part      163.9612944 magnetization      -0.3633794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.73239394
  Ewald energy   TEWEN  =     -5102.11341532
  -Hartree energ DENC   =    -64613.37331509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69195689
  PAW double counting   =     84636.75961262   -92072.11642277
  entropy T*S    EENTRO =        -0.02445711
  eigenvalues    EBANDS =    -21653.78762652
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95443143 eV

  energy without entropy =    -1000.92997432  energy(sigma->0) =    -1000.94220287


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


  average scaling for gradient   0.7872


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -89.9012       2 -54.7097       3 -51.7141       4 -55.0247       5 -53.5560
       6 -50.8011       7 -50.6572       8 -52.0861       9 -50.7499      10-103.9821
      11-105.3691      12-104.2913      13-104.5535      14-105.2586      15-103.9152
      16-105.5112      17-106.0428      18-105.7330      19-105.5582      20-105.3650
      21-105.1976      22-104.4438      23-105.3972      24 -85.2564      25 -85.7137
      26 -86.2056      27 -85.2616      28 -84.3821      29 -85.6362      30 -85.2126
      31 -83.9576      32 -86.5685      33 -85.5332      34 -84.2684      35 -85.3193
      36 -85.4693      37 -86.2631      38-126.0080      39-123.0170      40-125.5348
      41-126.4776      42-127.2696      43-125.7221      44-125.4447      45-125.0391
      46-123.0852      47-123.3827      48-126.9364      49-124.8576      50-125.5433
      51-125.5759      52-125.2903      53-124.7840      54-124.2499      55-123.0345
      56-123.2316      57-122.6573      58-125.2603      59-126.4529      60-127.1931
      61-125.6057      62-125.4824      63-125.2741      64-124.3733      65-125.2911
      66-124.9167      67-124.6091      68-125.3893      69-122.7269      70-125.5539
      71-126.6018      72-122.8755      73-126.2562      74-123.5157      75-123.1481
      76-124.9636      77-127.2548      78-126.7815      79-126.3986      80-123.1591
      81-126.9266      82-124.2636      83-122.5407      84-125.8786      85-123.7416
      86-125.4168      87-125.7410      88-124.8591      89-125.4937      90-124.1803
      91-125.4851      92-123.6635      93-123.2150      94-126.6157      95-126.9668
      96-126.1864      97-125.3749      98-124.1504      99-124.8896     100-126.0605
     101-125.0549     102-126.3603     103-124.7675     104-127.0655     105-123.0218
     106-123.8228     107-125.5628     108-124.5321     109-123.2880
 
 
 
 E-fermi :  -1.1825     XC(G=0):  -6.7885     alpha+bet : -6.2649

 Fermi energy:        -1.1824926905

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9770      1.00000
      2    -140.6648      1.00000
      3    -139.5109      1.00000
      4    -138.0233      1.00000
      5    -137.6371      1.00000
      6    -136.7310      1.00000
      7    -136.6787      1.00000
      8    -136.5824      1.00000
      9    -116.8627      1.00000
     10    -106.8657      1.00000
     11    -106.5571      1.00000
     12    -106.3802      1.00000
     13    -106.3357      1.00000
     14    -106.2215      1.00000
     15    -106.1920      1.00000
     16    -106.1915      1.00000
     17    -106.0836      1.00000
     18    -106.0180      1.00000
     19    -105.3758      1.00000
     20    -105.2658      1.00000
     21    -105.1180      1.00000
     22    -104.8049      1.00000
     23    -104.7380      1.00000
     24     -95.2134      1.00000
     25     -95.1989      1.00000
     26     -95.1765      1.00000
     27     -94.9049      1.00000
     28     -94.8807      1.00000
     29     -94.8670      1.00000
     30     -93.7755      1.00000
     31     -93.7546      1.00000
     32     -93.6273      1.00000
     33     -92.3092      1.00000
     34     -92.2020      1.00000
     35     -92.1983      1.00000
     36     -91.9339      1.00000
     37     -91.8179      1.00000
     38     -91.7978      1.00000
     39     -90.9593      1.00000
     40     -90.9450      1.00000
     41     -90.9334      1.00000
     42     -90.9100      1.00000
     43     -90.8944      1.00000
     44     -90.8742      1.00000
     45     -90.8290      1.00000
     46     -90.7965      1.00000
     47     -90.7658      1.00000
     48     -72.8039      1.00000
     49     -72.7507      1.00000
     50     -72.7246      1.00000
     51     -66.6385      1.00000
     52     -66.5814      1.00000
     53     -66.5602      1.00000
     54     -66.3120      1.00000
     55     -66.2969      1.00000
     56     -66.2479      1.00000
     57     -66.1434      1.00000
     58     -66.1179      1.00000
     59     -66.1179      1.00000
     60     -66.0655      1.00000
     61     -66.0557      1.00000
     62     -66.0191      1.00000
     63     -65.9789      1.00000
     64     -65.9629      1.00000
     65     -65.9615      1.00000
     66     -65.9595      1.00000
     67     -65.9283      1.00000
     68     -65.9232      1.00000
     69     -65.9048      1.00000
     70     -65.8712      1.00000
     71     -65.8709      1.00000
     72     -65.8378      1.00000
     73     -65.8238      1.00000
     74     -65.7800      1.00000
     75     -65.7733      1.00000
     76     -65.7676      1.00000
     77     -65.6908      1.00000
     78     -65.1299      1.00000
     79     -65.1043      1.00000
     80     -65.0769      1.00000
     81     -65.0431      1.00000
     82     -65.0073      1.00000
     83     -64.9320      1.00000
     84     -64.8920      1.00000
     85     -64.8427      1.00000
     86     -64.8008      1.00000
     87     -64.5588      1.00000
     88     -64.5427      1.00000
     89     -64.5078      1.00000
     90     -64.4978      1.00000
     91     -64.4674      1.00000
     92     -64.4221      1.00000
     93     -26.0302      1.00000
     94     -25.8881      1.00000
     95     -25.5379      1.00000
     96     -25.1273      1.00000
     97     -24.9287      1.00000
     98     -24.9213      1.00000
     99     -24.8861      1.00000
    100     -24.8119      1.00000
    101     -24.6256      1.00000
    102     -24.4932      1.00000
    103     -24.1493      1.00000
    104     -24.1001      1.00000
    105     -23.8075      1.00000
    106     -23.7562      1.00000
    107     -23.7251      1.00000
    108     -23.4064      1.00000
    109     -23.2605      1.00000
    110     -23.2268      1.00000
    111     -23.1392      1.00000
    112     -23.0897      1.00000
    113     -23.0139      1.00000
    114     -23.0087      1.00000
    115     -22.9764      1.00000
    116     -22.9227      1.00000
    117     -22.8862      1.00000
    118     -22.7047      1.00000
    119     -22.6787      1.00000
    120     -22.6454      1.00000
    121     -22.5892      1.00000
    122     -22.4562      1.00000
    123     -22.3919      1.00000
    124     -22.3464      1.00000
    125     -22.3262      1.00000
    126     -22.1929      1.00000
    127     -22.1457      1.00000
    128     -22.1408      1.00000
    129     -22.0618      1.00000
    130     -22.0510      1.00000
    131     -22.0112      1.00000
    132     -21.9465      1.00000
    133     -21.9348      1.00000
    134     -21.9033      1.00000
    135     -21.7430      1.00000
    136     -21.7349      1.00000
    137     -21.6813      1.00000
    138     -21.4609      1.00000
    139     -21.3917      1.00000
    140     -21.3761      1.00000
    141     -21.2395      1.00000
    142     -21.1086      1.00000
    143     -21.0340      1.00000
    144     -20.8949      1.00000
    145     -20.8199      1.00000
    146     -20.8003      1.00000
    147     -20.7035      1.00000
    148     -20.6111      1.00000
    149     -20.4515      1.00000
    150     -20.4033      1.00000
    151     -20.3601      1.00000
    152     -19.9774      1.00000
    153     -19.8193      1.00000
    154     -19.7356      1.00000
    155     -19.5007      1.00000
    156     -19.3429      1.00000
    157     -19.3344      1.00000
    158     -19.2974      1.00000
    159     -19.2301      1.00000
    160     -19.1110      1.00000
    161     -19.0416      1.00000
    162     -18.9729      1.00000
    163     -18.8847      1.00000
    164     -18.8350      1.00000
    165     -14.4359      1.00000
    166     -14.3191      1.00000
    167     -13.7388      1.00000
    168     -13.0633      1.00000
    169     -12.8987      1.00000
    170     -12.7441      1.00000
    171     -12.6034      1.00000
    172     -12.4887      1.00000
    173     -12.1684      1.00000
    174     -12.0324      1.00000
    175     -11.5718      1.00000
    176     -11.3504      1.00000
    177     -11.3283      1.00000
    178     -10.9934      1.00000
    179     -10.9152      1.00000
    180     -10.7973      1.00000
    181     -10.7357      1.00000
    182     -10.5059      1.00000
    183     -10.4592      1.00000
    184     -10.3740      1.00000
    185     -10.2806      1.00000
    186     -10.2006      1.00000
    187     -10.1138      1.00000
    188     -10.0607      1.00000
    189      -9.9825      1.00000
    190      -9.9346      1.00000
    191      -9.7413      1.00000
    192      -9.6786      1.00000
    193      -9.5488      1.00000
    194      -9.4965      1.00000
    195      -9.4177      1.00000
    196      -9.3443      1.00000
    197      -9.2534      1.00000
    198      -9.1868      1.00000
    199      -9.0460      1.00000
    200      -8.9899      1.00000
    201      -8.9615      1.00000
    202      -8.9148      1.00000
    203      -8.8544      1.00000
    204      -8.8106      1.00000
    205      -8.7921      1.00000
    206      -8.6768      1.00000
    207      -8.6622      1.00000
    208      -8.6431      1.00000
    209      -8.4771      1.00000
    210      -8.4691      1.00000
    211      -8.4365      1.00000
    212      -8.4307      1.00000
    213      -8.2409      1.00000
    214      -8.1769      1.00000
    215      -8.0517      1.00000
    216      -7.9606      1.00000
    217      -7.9088      1.00000
    218      -7.8881      1.00000
    219      -7.8604      1.00000
    220      -7.7925      1.00000
    221      -7.7264      1.00000
    222      -7.6871      1.00000
    223      -7.6360      1.00000
    224      -7.6039      1.00000
    225      -7.5629      1.00000
    226      -7.5356      1.00000
    227      -7.4947      1.00000
    228      -7.4420      1.00000
    229      -7.3858      1.00000
    230      -7.2991      1.00000
    231      -7.2162      1.00000
    232      -7.1445      1.00000
    233      -7.0888      1.00000
    234      -7.0326      1.00000
    235      -6.9909      1.00000
    236      -6.8919      1.00000
    237      -6.8813      1.00000
    238      -6.7796      1.00000
    239      -6.7082      1.00000
    240      -6.6484      1.00000
    241      -6.5977      1.00000
    242      -6.5291      1.00000
    243      -6.4961      1.00000
    244      -6.4318      1.00000
    245      -6.4068      1.00000
    246      -6.3847      1.00000
    247      -6.3669      1.00000
    248      -6.2963      1.00000
    249      -6.2578      1.00000
    250      -6.2282      1.00000
    251      -6.1829      1.00000
    252      -6.1730      1.00000
    253      -6.1476      1.00000
    254      -6.1084      1.00000
    255      -6.0854      1.00000
    256      -6.0763      1.00000
    257      -6.0587      1.00000
    258      -6.0305      1.00000
    259      -5.9600      1.00000
    260      -5.9339      1.00000
    261      -5.8808      1.00000
    262      -5.8621      1.00000
    263      -5.8403      1.00000
    264      -5.8140      1.00000
    265      -5.8067      1.00000
    266      -5.7731      1.00000
    267      -5.7312      1.00000
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    269      -5.6870      1.00000
    270      -5.6763      1.00000
    271      -5.6524      1.00000
    272      -5.6317      1.00000
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    274      -5.5585      1.00000
    275      -5.5306      1.00000
    276      -5.5271      1.00000
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    278      -5.4858      1.00000
    279      -5.4497      1.00000
    280      -5.4284      1.00000
    281      -5.4008      1.00000
    282      -5.3703      1.00000
    283      -5.3531      1.00000
    284      -5.3248      1.00000
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    286      -5.2913      1.00000
    287      -5.2731      1.00000
    288      -5.2526      1.00000
    289      -5.2088      1.00000
    290      -5.1998      1.00000
    291      -5.1885      1.00000
    292      -5.1084      1.00000
    293      -5.1018      1.00000
    294      -5.0488      1.00000
    295      -4.9869      1.00000
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    297      -4.9476      1.00000
    298      -4.9018      1.00000
    299      -4.8536      1.00000
    300      -4.8237      1.00000
    301      -4.7914      1.00000
    302      -4.7493      1.00000
    303      -4.6956      1.00000
    304      -4.6647      1.00000
    305      -4.5916      1.00000
    306      -4.5874      1.00000
    307      -4.5234      1.00000
    308      -4.5111      1.00000
    309      -4.4561      1.00000
    310      -4.4525      1.00000
    311      -4.3934      1.00000
    312      -4.3864      1.00000
    313      -4.3386      1.00000
    314      -4.3154      1.00000
    315      -4.2985      1.00000
    316      -4.2821      1.00000
    317      -4.2557      1.00000
    318      -4.2393      1.00000
    319      -4.1988      1.00000
    320      -4.1620      1.00000
    321      -4.1562      1.00000
    322      -4.0922      1.00000
    323      -4.0807      1.00000
    324      -4.0619      1.00000
    325      -4.0204      1.00000
    326      -4.0115      1.00000
    327      -3.9654      1.00000
    328      -3.9574      1.00000
    329      -3.9049      1.00000
    330      -3.8479      1.00000
    331      -3.8172      1.00000
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    333      -3.7613      1.00000
    334      -3.7234      1.00000
    335      -3.6901      1.00000
    336      -3.6655      1.00000
    337      -3.6593      1.00000
    338      -3.6147      1.00000
    339      -3.5859      1.00000
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    342      -3.4747      1.00000
    343      -3.4202      1.00000
    344      -3.3966      1.00000
    345      -3.3624      1.00000
    346      -3.3458      1.00000
    347      -3.3212      1.00000
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    356      -3.0081      1.00000
    357      -2.9561      1.00000
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    360      -2.8844      1.00000
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    362      -2.8476      1.00000
    363      -2.7766      1.00000
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    365      -2.7470      1.00000
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    370      -2.4932      1.00000
    371      -2.4768      1.00000
    372      -2.4171      1.00000
    373      -2.3307      1.00000
    374      -2.1785      1.00000
    375      -2.0910      1.00000
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    377      -1.9789      1.00000
    378      -1.8879      1.00000
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    380      -1.8039      1.00000
    381      -1.7614      1.00000
    382      -1.7137      1.00000
    383      -1.6695      1.00000
    384      -1.6213      1.00000
    385      -1.4896      1.00000
    386      -1.1638      0.29657
    387       3.1815      0.00000
    388       3.2122      0.00000
    389       3.5147      0.00000
    390       4.0957      0.00000
    391       4.3512      0.00000
    392       4.5625      0.00000
    393       4.7577      0.00000
    394       4.8141      0.00000
    395       5.0406      0.00000
    396       5.1441      0.00000
    397       5.1961      0.00000
    398       5.2835      0.00000
    399       5.4103      0.00000
    400       5.4922      0.00000
    401       5.5808      0.00000
    402       5.6261      0.00000
    403       5.6356      0.00000
    404       5.6996      0.00000
    405       5.7912      0.00000
    406       5.8273      0.00000
    407       5.8867      0.00000
    408       5.9930      0.00000
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    411       6.0762      0.00000
    412       6.1135      0.00000
    413       6.1368      0.00000
    414       6.1825      0.00000
    415       6.2842      0.00000
    416       6.3203      0.00000
    417       6.3232      0.00000
    418       6.3854      0.00000
    419       6.4539      0.00000
    420       6.4770      0.00000
    421       6.4843      0.00000
    422       6.5824      0.00000
    423       6.6146      0.00000
    424       6.6822      0.00000
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    426       6.8157      0.00000
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    430       7.0182      0.00000
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    450       7.6287      0.00000
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    478       8.4708      0.00000
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    480       8.5372      0.00000
    481       8.5786      0.00000
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    520       9.8640      0.00000
 Fermi energy:        -1.1824926905

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9770      1.00000
      2    -140.6648      1.00000
      3    -139.5109      1.00000
      4    -138.0233      1.00000
      5    -137.6372      1.00000
      6    -136.7311      1.00000
      7    -136.6803      1.00000
      8    -136.5824      1.00000
      9    -117.7013      1.00000
     10    -106.8657      1.00000
     11    -106.5571      1.00000
     12    -106.3803      1.00000
     13    -106.3357      1.00000
     14    -106.2215      1.00000
     15    -106.1920      1.00000
     16    -106.1915      1.00000
     17    -106.0836      1.00000
     18    -106.0180      1.00000
     19    -105.3757      1.00000
     20    -105.2658      1.00000
     21    -105.1182      1.00000
     22    -104.8052      1.00000
     23    -104.7380      1.00000
     24     -95.2134      1.00000
     25     -95.1989      1.00000
     26     -95.1765      1.00000
     27     -94.9049      1.00000
     28     -94.8807      1.00000
     29     -94.8670      1.00000
     30     -93.7753      1.00000
     31     -93.7544      1.00000
     32     -93.6272      1.00000
     33     -92.3092      1.00000
     34     -92.2020      1.00000
     35     -92.1983      1.00000
     36     -91.9339      1.00000
     37     -91.8179      1.00000
     38     -91.7978      1.00000
     39     -90.9593      1.00000
     40     -90.9451      1.00000
     41     -90.9334      1.00000
     42     -90.9123      1.00000
     43     -90.8964      1.00000
     44     -90.8768      1.00000
     45     -90.8291      1.00000
     46     -90.7966      1.00000
     47     -90.7659      1.00000
     48     -74.1501      1.00000
     49     -73.5203      1.00000
     50     -73.0387      1.00000
     51     -66.6384      1.00000
     52     -66.5814      1.00000
     53     -66.5602      1.00000
     54     -66.3120      1.00000
     55     -66.2969      1.00000
     56     -66.2479      1.00000
     57     -66.1434      1.00000
     58     -66.1180      1.00000
     59     -66.1178      1.00000
     60     -66.0655      1.00000
     61     -66.0556      1.00000
     62     -66.0190      1.00000
     63     -65.9789      1.00000
     64     -65.9629      1.00000
     65     -65.9615      1.00000
     66     -65.9595      1.00000
     67     -65.9283      1.00000
     68     -65.9232      1.00000
     69     -65.9048      1.00000
     70     -65.8712      1.00000
     71     -65.8710      1.00000
     72     -65.8378      1.00000
     73     -65.8238      1.00000
     74     -65.7800      1.00000
     75     -65.7733      1.00000
     76     -65.7676      1.00000
     77     -65.6908      1.00000
     78     -65.1298      1.00000
     79     -65.1043      1.00000
     80     -65.0768      1.00000
     81     -65.0432      1.00000
     82     -65.0074      1.00000
     83     -64.9320      1.00000
     84     -64.8922      1.00000
     85     -64.8431      1.00000
     86     -64.8012      1.00000
     87     -64.5592      1.00000
     88     -64.5431      1.00000
     89     -64.5078      1.00000
     90     -64.4984      1.00000
     91     -64.4675      1.00000
     92     -64.4221      1.00000
     93     -26.0322      1.00000
     94     -25.8881      1.00000
     95     -25.5422      1.00000
     96     -25.1282      1.00000
     97     -24.9317      1.00000
     98     -24.9252      1.00000
     99     -24.8921      1.00000
    100     -24.8120      1.00000
    101     -24.6256      1.00000
    102     -24.4932      1.00000
    103     -24.1495      1.00000
    104     -24.1010      1.00000
    105     -23.8197      1.00000
    106     -23.7859      1.00000
    107     -23.7329      1.00000
    108     -23.4115      1.00000
    109     -23.2656      1.00000
    110     -23.2243      1.00000
    111     -23.1403      1.00000
    112     -23.0913      1.00000
    113     -23.0143      1.00000
    114     -23.0087      1.00000
    115     -22.9765      1.00000
    116     -22.9238      1.00000
    117     -22.8942      1.00000
    118     -22.7100      1.00000
    119     -22.6851      1.00000
    120     -22.6481      1.00000
    121     -22.5892      1.00000
    122     -22.4927      1.00000
    123     -22.3958      1.00000
    124     -22.3476      1.00000
    125     -22.3267      1.00000
    126     -22.1930      1.00000
    127     -22.1461      1.00000
    128     -22.1419      1.00000
    129     -22.0618      1.00000
    130     -22.0511      1.00000
    131     -22.0112      1.00000
    132     -21.9465      1.00000
    133     -21.9350      1.00000
    134     -21.9032      1.00000
    135     -21.7431      1.00000
    136     -21.7348      1.00000
    137     -21.6813      1.00000
    138     -21.4713      1.00000
    139     -21.4079      1.00000
    140     -21.3854      1.00000
    141     -21.2469      1.00000
    142     -21.2090      1.00000
    143     -21.0725      1.00000
    144     -20.8962      1.00000
    145     -20.8172      1.00000
    146     -20.7996      1.00000
    147     -20.6952      1.00000
    148     -20.6106      1.00000
    149     -20.4253      1.00000
    150     -20.4008      1.00000
    151     -20.2834      1.00000
    152     -19.9785      1.00000
    153     -19.8194      1.00000
    154     -19.7356      1.00000
    155     -19.5007      1.00000
    156     -19.3423      1.00000
    157     -19.2997      1.00000
    158     -19.2600      1.00000
    159     -19.1893      1.00000
    160     -19.0369      1.00000
    161     -18.9919      1.00000
    162     -18.9247      1.00000
    163     -18.8461      1.00000
    164     -18.7532      1.00000
    165     -14.4372      1.00000
    166     -14.3192      1.00000
    167     -13.7398      1.00000
    168     -13.0667      1.00000
    169     -12.9012      1.00000
    170     -12.7443      1.00000
    171     -12.6054      1.00000
    172     -12.4904      1.00000
    173     -12.1684      1.00000
    174     -12.0324      1.00000
    175     -11.5742      1.00000
    176     -11.3558      1.00000
    177     -11.3292      1.00000
    178     -11.0015      1.00000
    179     -10.9202      1.00000
    180     -10.8009      1.00000
    181     -10.7358      1.00000
    182     -10.5064      1.00000
    183     -10.4598      1.00000
    184     -10.3758      1.00000
    185     -10.2856      1.00000
    186     -10.2043      1.00000
    187     -10.1161      1.00000
    188     -10.0615      1.00000
    189      -9.9843      1.00000
    190      -9.9478      1.00000
    191      -9.7507      1.00000
    192      -9.6825      1.00000
    193      -9.5552      1.00000
    194      -9.5029      1.00000
    195      -9.4219      1.00000
    196      -9.3478      1.00000
    197      -9.2544      1.00000
    198      -9.1888      1.00000
    199      -9.0469      1.00000
    200      -8.9918      1.00000
    201      -8.9642      1.00000
    202      -8.9166      1.00000
    203      -8.8551      1.00000
    204      -8.8144      1.00000
    205      -8.7937      1.00000
    206      -8.6801      1.00000
    207      -8.6719      1.00000
    208      -8.6444      1.00000
    209      -8.4900      1.00000
    210      -8.4781      1.00000
    211      -8.4389      1.00000
    212      -8.4350      1.00000
    213      -8.2509      1.00000
    214      -8.1818      1.00000
    215      -8.1035      1.00000
    216      -7.9622      1.00000
    217      -7.9052      1.00000
    218      -7.8934      1.00000
    219      -7.8777      1.00000
    220      -7.7940      1.00000
    221      -7.7276      1.00000
    222      -7.6839      1.00000
    223      -7.6460      1.00000
    224      -7.6136      1.00000
    225      -7.5683      1.00000
    226      -7.5551      1.00000
    227      -7.4953      1.00000
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    230      -7.2993      1.00000
    231      -7.2371      1.00000
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    234      -7.0860      1.00000
    235      -7.0252      1.00000
    236      -6.8928      1.00000
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    238      -6.7861      1.00000
    239      -6.7133      1.00000
    240      -6.6540      1.00000
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    242      -6.5304      1.00000
    243      -6.5036      1.00000
    244      -6.4342      1.00000
    245      -6.4203      1.00000
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    250      -6.2358      1.00000
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    252      -6.1845      1.00000
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    255      -6.1025      1.00000
    256      -6.0866      1.00000
    257      -6.0607      1.00000
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    259      -5.9541      1.00000
    260      -5.9489      1.00000
    261      -5.8844      1.00000
    262      -5.8556      1.00000
    263      -5.8497      1.00000
    264      -5.8290      1.00000
    265      -5.8052      1.00000
    266      -5.7966      1.00000
    267      -5.7647      1.00000
    268      -5.7207      1.00000
    269      -5.6930      1.00000
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    271      -5.6684      1.00000
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    280      -5.4290      1.00000
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    300      -4.8365      1.00000
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    320      -4.1660      1.00000
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    483       8.6146      0.00000
    484       8.6339      0.00000
    485       8.6821      0.00000
    486       8.7290      0.00000
    487       8.7542      0.00000
    488       8.8038      0.00000
    489       8.8433      0.00000
    490       8.8583      0.00000
    491       8.8909      0.00000
    492       8.9404      0.00000
    493       8.9463      0.00000
    494       8.9580      0.00000
    495       8.9923      0.00000
    496       9.0571      0.00000
    497       9.0752      0.00000
    498       9.1310      0.00000
    499       9.1354      0.00000
    500       9.1567      0.00000
    501       9.2049      0.00000
    502       9.2220      0.00000
    503       9.2427      0.00000
    504       9.2780      0.00000
    505       9.2848      0.00000
    506       9.3383      0.00000
    507       9.3715      0.00000
    508       9.4484      0.00000
    509       9.4649      0.00000
    510       9.5150      0.00000
    511       9.5471      0.00000
    512       9.5597      0.00000
    513       9.6124      0.00000
    514       9.6474      0.00000
    515       9.6759      0.00000
    516       9.6813      0.00000
    517       9.7665      0.00000
    518       9.7796      0.00000
    519       9.8473      0.00000
    520       9.8604      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.739  16.635 -16.651  -0.007  -0.084  -0.120  -0.005  -0.073
 16.635   3.732  -6.568   0.004   0.019   0.019   0.004   0.017
-16.651  -6.568  15.587  -0.007  -0.027  -0.033  -0.006  -0.014
 -0.007   0.004  -0.007 -75.160   0.009   0.001 -65.499   0.012
 -0.084   0.019  -0.027   0.009 -75.171   0.030   0.012 -65.511
 -0.120   0.019  -0.033   0.001   0.030 -75.148  -0.003   0.032
 -0.005   0.004  -0.006 -65.499   0.012  -0.003 -57.133   0.013
 -0.073   0.017  -0.014   0.012 -65.511   0.032   0.013 -57.145
 -0.105   0.017  -0.019  -0.003   0.032 -65.489  -0.005   0.031
 -0.013  -0.003   0.011   7.385  -0.031   0.028   3.997  -0.036
 -0.072  -0.004   0.032  -0.031   7.387  -0.041  -0.036   4.002
 -0.073   0.010   0.012   0.028  -0.041   7.378   0.033  -0.049
 -0.002  -0.018   0.010  -0.070   0.009  -0.005  -0.061   0.010
  0.021   0.014  -0.007  -0.063   0.007   0.009  -0.055   0.008
 -0.010  -0.006   0.006   0.014  -0.077   0.039   0.013  -0.065
  0.052   0.012  -0.006   0.009  -0.110  -0.084   0.010  -0.095
  0.012  -0.003   0.001   0.012  -0.011  -0.107   0.012  -0.008
 -0.027   0.007   0.045   0.059   0.004   0.013   0.052   0.002
  0.021  -0.012  -0.088   0.049   0.007   0.004   0.046   0.005
  0.008  -0.001  -0.015  -0.005   0.065  -0.027  -0.006   0.059
  0.024  -0.020  -0.176   0.004   0.085   0.073   0.002   0.074
 -0.001  -0.004  -0.031  -0.003   0.012   0.073  -0.005   0.009
  0.046   0.023  -0.007  -0.038  -0.014  -0.019  -0.033  -0.015
 -0.052  -0.024   0.042  -0.029  -0.018  -0.014  -0.025  -0.019
 -0.002   0.006   0.012   0.000  -0.049   0.012  -0.002  -0.043
 -0.078  -0.033   0.090  -0.014  -0.058  -0.062  -0.015  -0.048
 -0.007   0.000   0.026  -0.001  -0.016  -0.040  -0.003  -0.015
  0.006  -0.000  -0.019  -0.008   0.035   0.016  -0.008   0.027
  0.012  -0.001  -0.036  -0.027   0.020   0.056  -0.027   0.015
  0.008  -0.001  -0.025  -0.034   0.004   0.027  -0.029  -0.000
  0.001  -0.001  -0.004  -0.015  -0.029   0.013  -0.010  -0.025
 -0.002   0.001  -0.003   0.027   0.048   0.053   0.021   0.030
  0.001   0.002  -0.006   0.030   0.055   0.036   0.025   0.041
 -0.008   0.002   0.023   0.053   0.026  -0.015   0.041   0.020
 -0.008  -0.007  -0.001   0.028  -0.112  -0.074   0.027  -0.103
 -0.019  -0.014  -0.001   0.119  -0.089  -0.157   0.106  -0.076
 -0.014  -0.008  -0.004   0.106   0.012  -0.083   0.100   0.008
 -0.001   0.001  -0.005   0.030   0.095  -0.068   0.030   0.088
  0.007  -0.005   0.011  -0.083  -0.116  -0.177  -0.077  -0.108
  0.001  -0.010   0.011  -0.118  -0.178  -0.087  -0.105  -0.160
  0.015   0.004   0.011  -0.144  -0.084   0.048  -0.137  -0.076
 pseudopotential strength for first ion, spin component:           2
-79.774  16.798 -16.772   0.017  -0.055  -0.104   0.014  -0.050
 16.798   3.729  -6.526  -0.007   0.006   0.012  -0.006   0.006
-16.772  -6.526  15.638   0.013   0.004  -0.013   0.010   0.011
  0.017  -0.007   0.013 -75.620  -0.201   0.032 -65.897  -0.168
 -0.055   0.006   0.004  -0.201 -75.824  -0.353  -0.168 -66.065
 -0.104   0.012  -0.013   0.032  -0.353 -75.823   0.028  -0.292
  0.014  -0.006   0.010 -65.897  -0.168   0.028 -57.476  -0.141
 -0.050   0.006   0.011  -0.168 -66.065  -0.292  -0.141 -57.616
 -0.092   0.011  -0.002   0.028  -0.292 -66.065   0.024  -0.242
  0.020   0.003  -0.002   7.103  -0.113   0.017   3.765  -0.104
 -0.032   0.000   0.014  -0.113   6.975  -0.226  -0.104   3.649
 -0.050   0.011  -0.000   0.017  -0.226   6.967   0.016  -0.211
  0.035  -0.006  -0.008  -0.084   0.012   0.018  -0.071   0.012
 -0.214   0.050  -0.042  -0.064   0.015   0.012  -0.057   0.014
 -0.063   0.015  -0.020   0.000  -0.061   0.055   0.003  -0.054
 -0.374   0.100  -0.106   0.012  -0.077  -0.046   0.012  -0.070
 -0.107   0.030  -0.040   0.003   0.009  -0.089   0.006   0.008
 -0.038  -0.001   0.017   0.076   0.002  -0.016   0.065   0.000
  0.216  -0.028  -0.022   0.048  -0.005   0.002   0.043  -0.006
  0.065  -0.011  -0.012   0.013   0.044  -0.047   0.010   0.040
  0.402  -0.061  -0.076   0.002   0.044   0.025   0.000   0.041
  0.112  -0.020  -0.009   0.012  -0.011   0.049   0.009  -0.009
  0.040   0.011  -0.000  -0.053  -0.013   0.016  -0.048  -0.015
 -0.201  -0.015  -0.043  -0.022   0.002  -0.013  -0.018  -0.001
 -0.059   0.000  -0.007  -0.024  -0.017   0.033  -0.025  -0.014
 -0.392  -0.030  -0.055  -0.013  -0.003   0.005  -0.015   0.001
 -0.110  -0.003  -0.011  -0.028   0.014  -0.008  -0.028   0.011
  0.006  -0.000  -0.016   0.002  -0.012  -0.008   0.001  -0.011
  0.012   0.000  -0.032   0.012  -0.006  -0.021   0.007  -0.005
  0.009   0.000  -0.026   0.009  -0.003  -0.007   0.007  -0.005
  0.002  -0.000  -0.005   0.007   0.004  -0.008   0.007   0.002
 -0.005  -0.000   0.018  -0.007  -0.012  -0.018  -0.006  -0.015
 -0.002   0.001   0.011  -0.009  -0.017  -0.008  -0.006  -0.015
 -0.011   0.000   0.034  -0.016  -0.008   0.005  -0.014  -0.007
 -0.012  -0.006  -0.001   0.024   0.065   0.039   0.018   0.056
 -0.020  -0.013  -0.003   0.038   0.039   0.152   0.023   0.033
 -0.012  -0.011  -0.004  -0.022   0.066   0.044  -0.021   0.052
 -0.002  -0.001   0.004  -0.066  -0.006  -0.039  -0.053  -0.006
  0.003   0.008  -0.011   0.044   0.191   0.107   0.037   0.152
 -0.003   0.002  -0.014   0.008   0.122   0.144   0.011   0.102
  0.012   0.013   0.002   0.089   0.043   0.008   0.074   0.037
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.004  -0.001  -0.001  -0.001   0.001   0.001   0.002  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.002
 -0.003   0.839   0.002  -0.044   0.274   0.228   0.049  -0.294  -0.245  -0.002   0.008   0.006   0.087  -0.097   0.026  -0.155
  0.004   0.002   0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000   0.000   0.002
 -0.001  -0.044   0.000   2.938   0.249  -0.085  -1.008  -0.263   0.090   0.028   0.006  -0.002   0.024  -0.036   0.064   0.038
 -0.001   0.274  -0.000   0.249   3.445   0.885  -0.263  -1.557  -0.948   0.006   0.041   0.024   0.130   0.082   0.023  -0.018
 -0.001   0.228   0.001  -0.085   0.885   3.372   0.089  -0.949  -1.472  -0.002   0.024   0.039   0.050   0.119   0.025   0.085
  0.001   0.049  -0.000  -1.008  -0.263   0.089   1.085   0.276  -0.094  -0.028  -0.007   0.003  -0.026   0.039  -0.070  -0.042
  0.001  -0.294  -0.000  -0.263  -1.557  -0.949   0.276   1.679   1.016  -0.007  -0.043  -0.026  -0.142  -0.090  -0.024   0.021
  0.002  -0.245  -0.001   0.090  -0.948  -1.472  -0.094   1.016   1.581   0.003  -0.026  -0.040  -0.054  -0.130  -0.027  -0.091
 -0.000  -0.002   0.000   0.028   0.006  -0.002  -0.028  -0.007   0.003   0.001   0.000  -0.000   0.001  -0.002   0.003   0.002
 -0.000   0.008  -0.000   0.006   0.041   0.024  -0.007  -0.043  -0.026   0.000   0.001   0.001   0.005   0.003  -0.000  -0.002
  0.000   0.006   0.000  -0.002   0.024   0.039   0.003  -0.026  -0.040  -0.000   0.001   0.001   0.001   0.004   0.001   0.001
  0.000   0.087   0.000   0.024   0.130   0.050  -0.026  -0.142  -0.054   0.001   0.005   0.001   1.939  -0.013  -0.070  -0.141
 -0.001  -0.097   0.000  -0.036   0.082   0.119   0.039  -0.090  -0.130  -0.002   0.003   0.004  -0.013   2.021  -0.015  -0.047
 -0.000   0.026   0.000   0.064   0.023   0.025  -0.070  -0.024  -0.027   0.003  -0.000   0.001  -0.070  -0.015   1.971  -0.120
 -0.002  -0.155   0.002   0.038  -0.018   0.085  -0.042   0.021  -0.091   0.002  -0.002   0.001  -0.141  -0.047  -0.120   1.745
 -0.000  -0.010   0.001   0.074   0.024  -0.093  -0.081  -0.026   0.102   0.003   0.000  -0.004  -0.081  -0.018  -0.067  -0.145
  0.000  -0.004  -0.000  -0.039  -0.040  -0.014   0.042   0.044   0.015  -0.001  -0.001  -0.000  -0.039  -0.006   0.003   0.005
 -0.001   0.024   0.000  -0.000  -0.043  -0.045   0.000   0.047   0.048   0.000  -0.001  -0.001  -0.006  -0.041   0.000   0.007
 -0.000   0.021   0.000  -0.036   0.009   0.020   0.039  -0.010  -0.022  -0.001   0.000   0.001   0.003   0.001  -0.034   0.010
 -0.002   0.097   0.000  -0.043   0.069   0.065   0.046  -0.076  -0.071  -0.001   0.002   0.002   0.004   0.008   0.009  -0.010
 -0.000   0.029   0.000  -0.038   0.041   0.078   0.040  -0.045  -0.085  -0.001   0.001   0.002   0.005   0.006   0.007   0.013
  0.000  -0.001  -0.000  -0.005  -0.005  -0.002   0.005   0.006   0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.003   0.000  -0.000  -0.006  -0.006   0.000   0.006   0.006   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.001
  0.000   0.002   0.000  -0.004   0.001   0.003   0.005  -0.001  -0.003  -0.000   0.000   0.000   0.000   0.000   0.000   0.002
  0.000   0.012   0.000  -0.005   0.009   0.008   0.006  -0.010  -0.009  -0.000   0.000   0.000   0.001   0.001   0.002   0.004
  0.000   0.004   0.000  -0.004   0.005   0.010   0.005  -0.006  -0.011  -0.000   0.000   0.000   0.001   0.000   0.000   0.003
 -0.001   0.009   0.000  -0.010  -0.008  -0.005   0.008   0.006   0.006  -0.000  -0.000  -0.000   0.003   0.001   0.001  -0.002
 -0.003   0.017   0.000  -0.034  -0.014  -0.030   0.028   0.015   0.023  -0.001  -0.000  -0.001   0.004   0.003   0.001   0.000
 -0.002   0.013   0.000  -0.006  -0.016  -0.016   0.007   0.011   0.015  -0.000  -0.000  -0.000   0.000   0.002   0.001  -0.001
 -0.000   0.008   0.000   0.015   0.013   0.033  -0.011  -0.013  -0.029   0.000   0.000   0.001   0.003  -0.001   0.005  -0.000
  0.001  -0.021  -0.000  -0.015  -0.079  -0.053   0.013   0.069   0.054  -0.000  -0.002  -0.001  -0.004  -0.004   0.002  -0.009
  0.000  -0.028  -0.000   0.010  -0.056  -0.072  -0.008   0.054   0.065   0.000  -0.001  -0.002  -0.003  -0.004  -0.003  -0.007
  0.002  -0.025  -0.000  -0.018  -0.017  -0.014   0.014   0.016   0.013  -0.000  -0.000  -0.000  -0.003   0.001  -0.003  -0.006
 -0.000   0.000   0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.001   0.001   0.000  -0.005  -0.001  -0.004   0.001   0.001   0.002  -0.000  -0.000  -0.000  -0.001  -0.001   0.000   0.000
 -0.000   0.001   0.000  -0.001  -0.004  -0.002   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.000   0.000   0.003   0.000   0.005  -0.001  -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001   0.001
  0.000  -0.001  -0.000  -0.001  -0.010  -0.004   0.001   0.005   0.004  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.002
  0.000  -0.002  -0.000   0.002  -0.005  -0.008  -0.000   0.004   0.004   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.002
  0.000  -0.001  -0.000  -0.002  -0.001  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001  -0.056   0.001   0.048  -0.031  -0.046  -0.053   0.033   0.049   0.001  -0.001  -0.002   0.078   0.010   0.059   0.115
 -0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001
  0.001   0.048  -0.000  -0.031   0.027   0.032   0.032  -0.031  -0.037  -0.002   0.001   0.001  -0.049  -0.008  -0.039  -0.066
  0.000  -0.031   0.000   0.027  -0.036  -0.038  -0.031   0.030   0.035   0.001  -0.002  -0.002   0.048   0.015   0.041   0.086
 -0.000  -0.046   0.000   0.032  -0.038  -0.049  -0.037   0.035   0.046   0.001  -0.002  -0.003   0.063   0.012   0.049   0.105
 -0.001  -0.053   0.000   0.032  -0.031  -0.037  -0.032   0.035   0.043   0.001  -0.001  -0.001   0.054   0.009   0.043   0.072
 -0.000   0.033  -0.000  -0.031   0.030   0.035   0.035  -0.023  -0.031  -0.001   0.001   0.001  -0.051  -0.017  -0.044  -0.093
  0.000   0.049  -0.000  -0.037   0.035   0.046   0.043  -0.031  -0.041  -0.001   0.001   0.002  -0.068  -0.013  -0.053  -0.113
  0.000   0.001  -0.000  -0.002   0.001   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.001  -0.002
  0.000  -0.001   0.000   0.001  -0.002  -0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001   0.003
  0.000  -0.002   0.000   0.001  -0.002  -0.003  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.002   0.000   0.002   0.004
  0.000   0.078  -0.000  -0.049   0.048   0.063   0.054  -0.051  -0.068  -0.002   0.001   0.002  -0.092  -0.018  -0.071  -0.148
  0.000   0.010  -0.000  -0.008   0.015   0.012   0.009  -0.017  -0.013  -0.000   0.001   0.000  -0.018  -0.005  -0.015  -0.032
  0.000   0.059  -0.000  -0.039   0.041   0.049   0.043  -0.044  -0.053  -0.001   0.001   0.002  -0.071  -0.015  -0.056  -0.117
  0.000   0.115  -0.001  -0.066   0.086   0.105   0.072  -0.093  -0.113  -0.002   0.003   0.004  -0.148  -0.032  -0.117  -0.248
  0.000   0.067  -0.000  -0.045   0.050   0.053   0.049  -0.054  -0.057  -0.002   0.002   0.002  -0.081  -0.017  -0.064  -0.133
  0.000  -0.007   0.000   0.005  -0.004  -0.005  -0.005   0.004   0.005   0.000  -0.000  -0.000   0.013   0.002   0.007   0.017
  0.001  -0.002   0.000   0.002  -0.001  -0.001  -0.002   0.001   0.001   0.000  -0.000  -0.000   0.002   0.004   0.002   0.006
  0.000  -0.006   0.000   0.005  -0.004  -0.004  -0.005   0.004   0.004   0.000  -0.000  -0.000   0.008   0.002   0.011   0.015
  0.002  -0.014   0.000   0.010  -0.008  -0.010  -0.011   0.008   0.010   0.000  -0.000  -0.000   0.018   0.006   0.015   0.036
  0.001  -0.007   0.000   0.005  -0.004  -0.005  -0.005   0.004   0.005   0.000  -0.000  -0.000   0.010   0.003   0.007   0.017
 -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001  -0.001   0.000   0.001  -0.000  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001   0.000   0.001   0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001   0.001
 -0.000   0.001   0.000   0.002  -0.000   0.002   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.002
 -0.000   0.000   0.000   0.004   0.001   0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.002  -0.000  -0.001  -0.003
  0.000   0.001   0.000   0.002   0.003   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001  -0.002  -0.001
  0.000   0.000   0.000  -0.001   0.002  -0.003   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.002  -0.001
 -0.001   0.001  -0.000  -0.002   0.006   0.002   0.002   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.003  -0.006
 -0.001   0.003  -0.000  -0.004   0.003   0.007   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.004   0.000  -0.003  -0.009
 -0.001  -0.001  -0.000  -0.002  -0.000   0.002   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.003  -0.000   0.002  -0.001
 -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.001   0.001   0.003  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.001   0.004   0.002   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.003   0.003   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0063: real time      0.0063
    FORNL :  cpu time      0.3166: real time      0.3174
    STRESS:  cpu time      2.7460: real time      2.7537
    FORCOR:  cpu time      0.3949: real time      0.3958
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1019.73239  1019.73239  1019.73239
  Ewald    -720.09962  -459.89545 -3922.46420  -679.01266  -141.70253 -1724.75721
  Hartree 22431.15255 22590.00738 19592.21412  -725.95839  -167.62794 -1891.08314
  E(xc)   -4576.17596 -4576.61134 -4575.21349    -0.43961     0.40530    -0.53975
  Local  -37125.77190-37539.80811-31084.63347  1405.62915   310.56305  3635.47569
  n-local   460.11825   448.30298   435.12142     8.64892    -2.10843     4.54954
  augment  3752.26946  3752.71650  3753.13338    -0.07116    -1.12123    -6.51895
  Kinetic 14758.83576 14765.63613 14782.01813    -8.70355     1.53228   -17.08386
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06093     0.08049    -0.09171     0.09270    -0.05949     0.04233
  in kB       0.04349     0.05745    -0.06546     0.06616    -0.04246     0.03021
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2244.74
      direct lattice vectors                 reciprocal lattice vectors
    13.642664447  0.299491990  0.187500868     0.072412779  0.040903541 -0.000818836
    -6.563368532 11.616813504 -0.125732376    -0.001871726  0.085028658  0.000372916
     0.190529669 -0.057176482 13.993108624    -0.000987114  0.000215921  0.071478072

  length of vectors
    13.647239473 13.343311849 13.994522488     0.083170793  0.085050074  0.071485213


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.452E+03 0.658E+02 0.111E+03   -.460E+03 -.667E+02 -.121E+03   0.825E+01 0.862E+00 0.989E+01
   -.411E+02 0.278E+03 0.243E+03   0.352E+02 -.277E+03 -.241E+03   0.594E+01 -.122E+01 -.194E+01
   -.400E+02 -.244E+03 -.137E+03   0.400E+02 0.255E+03 0.139E+03   -.403E-01 -.114E+02 -.229E+01
   -.184E+03 -.302E+03 0.136E+03   0.183E+03 0.304E+03 -.137E+03   0.910E+00 -.153E+01 0.634E+00
   -.233E+03 0.139E+03 -.107E+04   0.239E+03 -.131E+03 0.110E+04   -.559E+01 -.837E+01 -.337E+02
   -.363E+02 -.295E+03 -.219E+03   0.347E+02 0.294E+03 0.222E+03   0.156E+01 0.445E+00 -.269E+01
   -.285E+03 -.202E+03 0.266E+03   0.286E+03 0.202E+03 -.267E+03   -.179E+01 -.150E+00 0.107E+01
   -.853E+00 0.402E+03 0.354E+03   -.737E+01 -.394E+03 -.342E+03   0.822E+01 -.763E+01 -.117E+02
   0.243E+02 0.341E+03 0.218E+03   -.236E+02 -.340E+03 -.217E+03   -.730E+00 -.171E+01 -.959E+00
   -.194E+03 -.170E+03 0.630E+02   0.195E+03 0.164E+03 -.683E+02   -.620E+00 0.610E+01 0.540E+01
   0.560E+02 0.297E+03 0.146E+03   -.445E+02 -.297E+03 -.148E+03   -.115E+02 -.377E+00 0.109E+01
   -.228E+03 -.842E+02 -.258E+03   0.234E+03 0.762E+02 0.258E+03   -.632E+01 0.792E+01 -.899E-01
   0.187E+02 -.254E+03 -.134E+03   -.230E+02 0.253E+03 0.133E+03   0.430E+01 0.121E+01 0.470E+00
   0.252E+03 -.290E+02 0.273E+03   -.252E+03 0.310E+02 -.266E+03   0.672E+00 -.200E+01 -.709E+01
   -.281E+03 -.134E+03 0.178E+03   0.281E+03 0.133E+03 -.187E+03   0.481E+00 0.593E+00 0.862E+01
   0.548E+01 0.383E+03 0.305E+03   -.159E+01 -.387E+03 -.312E+03   -.388E+01 0.368E+01 0.658E+01
   -.164E+03 0.209E+02 -.318E+03   0.164E+03 -.247E+02 0.318E+03   -.491E+00 0.382E+01 0.744E-02
   -.327E+03 0.176E+03 -.263E+03   0.327E+03 -.180E+03 0.255E+03   -.434E+00 0.429E+01 0.845E+01
   0.252E+03 -.368E+02 0.298E+03   -.253E+03 0.401E+02 -.287E+03   0.716E+00 -.329E+01 -.120E+02
   0.300E+03 -.232E+03 0.179E+03   -.291E+03 0.229E+03 -.189E+03   -.900E+01 0.314E+01 0.965E+01
   -.278E+02 -.290E+03 -.244E+03   0.174E+02 0.293E+03 0.246E+03   0.103E+02 -.239E+01 -.124E+01
   0.216E+03 0.153E+03 -.144E+03   -.216E+03 -.146E+03 0.149E+03   0.259E+00 -.607E+01 -.447E+01
   -.196E+02 -.367E+03 -.320E+03   0.193E+02 0.364E+03 0.308E+03   0.298E+00 0.337E+01 0.116E+02
   0.137E+03 0.547E+02 -.871E+02   -.140E+03 -.538E+02 0.924E+02   0.285E+01 -.937E+00 -.549E+01
   0.546E+02 0.172E+03 -.915E+02   -.522E+02 -.176E+03 0.911E+02   -.250E+01 0.355E+01 0.358E+00
   -.776E+02 -.201E+03 -.111E+03   0.820E+02 0.202E+03 0.108E+03   -.458E+01 -.124E+01 0.311E+01
   0.784E+02 -.126E+03 0.115E+03   -.824E+02 0.129E+03 -.112E+03   0.422E+01 -.311E+01 -.349E+01
   0.123E+03 -.121E+03 0.207E+03   -.125E+03 0.120E+03 -.206E+03   0.256E+01 0.521E+00 -.113E+01
   -.769E+02 0.522E+02 -.125E+03   0.770E+02 -.509E+02 0.132E+03   -.486E-01 -.134E+01 -.671E+01
   -.106E+03 0.131E+03 -.114E+03   0.102E+03 -.129E+03 0.109E+03   0.426E+01 -.152E+01 0.534E+01
   -.794E+02 0.102E+03 -.107E+03   0.782E+02 -.102E+03 0.105E+03   0.123E+01 -.131E+00 0.123E+01
   0.837E+02 0.114E+03 0.101E+03   -.815E+02 -.116E+03 -.960E+02   -.231E+01 0.149E+01 -.532E+01
   -.115E+03 -.714E+02 0.895E+02   0.112E+03 0.755E+02 -.873E+02   0.322E+01 -.434E+01 -.240E+01
   -.962E+02 -.481E+01 0.104E+03   0.975E+02 0.270E+01 -.103E+03   -.139E+01 0.217E+01 -.160E+01
   0.134E+03 -.807E+01 -.929E+02   -.129E+03 0.282E+01 0.918E+02   -.577E+01 0.548E+01 0.115E+01
   0.612E+02 -.678E+02 0.909E+02   -.597E+02 0.679E+02 -.972E+02   -.150E+01 -.750E-01 0.656E+01
   0.904E+02 0.992E+02 -.469E+02   -.884E+02 -.949E+02 0.484E+02   -.214E+01 -.452E+01 -.151E+01
   -.139E+03 0.225E+03 -.120E+03   0.178E+03 -.224E+03 0.121E+03   -.392E+02 -.123E+01 -.431E+00
   -.221E+03 0.216E+03 -.898E+02   0.240E+03 -.233E+03 0.855E+02   -.190E+02 0.173E+02 0.433E+01
   0.105E+03 -.127E+03 -.332E+03   -.885E+02 0.137E+03 0.359E+03   -.161E+02 -.966E+01 -.272E+02
   -.626E+02 -.240E+03 0.352E+03   0.786E+02 0.245E+03 -.376E+03   -.161E+02 -.452E+01 0.244E+02
   0.271E+03 -.420E+02 0.348E+03   -.286E+03 0.619E+02 -.375E+03   0.152E+02 -.200E+02 0.267E+02
   -.330E+02 -.323E+02 -.270E+03   0.580E+02 0.455E+02 0.284E+03   -.251E+02 -.133E+02 -.139E+02
   -.786E+02 -.996E+02 0.277E+03   0.997E+02 0.804E+02 -.293E+03   -.212E+02 0.193E+02 0.165E+02
   0.713E+02 -.175E+03 -.166E+03   -.430E+02 0.195E+03 0.167E+03   -.284E+02 -.198E+02 -.666E+00
   0.249E+03 -.222E+03 0.128E+03   -.269E+03 0.240E+03 -.127E+03   0.199E+02 -.184E+02 -.142E+01
   0.150E+03 -.161E+03 0.104E+03   -.164E+03 0.182E+03 -.994E+02   0.143E+02 -.212E+02 -.481E+01
   -.311E+03 -.115E+03 -.258E+03   0.319E+03 0.882E+02 0.259E+03   -.767E+01 0.267E+02 -.808E+00
   -.100E+03 -.758E+02 0.431E+03   0.125E+03 0.662E+02 -.448E+03   -.242E+02 0.965E+01 0.168E+02
   0.768E+02 0.838E+02 -.339E+03   -.960E+02 -.658E+02 0.360E+03   0.192E+02 -.181E+02 -.218E+02
   -.605E+02 0.114E+03 0.264E+03   0.368E+02 -.129E+03 -.281E+03   0.238E+02 0.147E+02 0.169E+02
   0.694E+02 0.126E+03 -.402E+03   -.888E+02 -.114E+03 0.431E+03   0.195E+02 -.120E+02 -.298E+02
   -.588E+02 0.131E+03 0.217E+03   0.376E+02 -.140E+03 -.227E+03   0.212E+02 0.840E+01 0.980E+01
   0.107E+03 0.125E+03 -.316E+03   -.127E+03 -.110E+03 0.338E+03   0.200E+02 -.151E+02 -.214E+02
   0.959E+02 0.131E+03 0.459E+03   -.101E+03 -.140E+03 -.483E+03   0.514E+01 0.921E+01 0.241E+02
   -.129E+03 -.515E+02 -.189E+03   0.125E+03 0.481E+02 0.209E+03   0.415E+01 0.344E+01 -.200E+02
   -.594E+02 -.111E+03 -.166E+03   0.542E+02 0.109E+03 0.177E+03   0.521E+01 0.141E+01 -.111E+02
   0.368E+03 0.101E+03 0.173E+03   -.393E+03 -.130E+03 -.180E+03   0.247E+02 0.290E+02 0.721E+01
   -.661E+02 0.485E+03 0.267E+02   0.827E+02 -.513E+03 -.195E+02   -.166E+02 0.283E+02 -.726E+01
   -.341E+03 -.230E+03 -.550E+02   0.348E+03 0.242E+03 0.714E+02   -.716E+01 -.126E+02 -.165E+02
   0.282E+03 0.149E+03 0.175E+03   -.301E+03 -.179E+03 -.184E+03   0.185E+02 0.297E+02 0.926E+01
   -.173E+03 0.295E+03 0.417E+02   0.207E+03 -.309E+03 -.390E+02   -.345E+02 0.136E+02 -.276E+01
   0.331E+03 -.196E+03 -.132E+03   -.352E+03 0.188E+03 0.161E+03   0.206E+02 0.880E+01 -.292E+02
   -.612E+02 0.408E+03 -.548E+02   0.833E+02 -.424E+03 0.730E+02   -.222E+02 0.162E+02 -.182E+02
   0.518E+02 -.416E+03 0.915E+02   -.734E+02 0.430E+03 -.116E+03   0.217E+02 -.141E+02 0.250E+02
   -.349E+03 0.142E+03 0.484E+02   0.375E+03 -.133E+03 -.693E+02   -.264E+02 -.932E+01 0.210E+02
   0.919E+02 -.416E+03 0.137E+03   -.114E+03 0.435E+03 -.164E+03   0.219E+02 -.185E+02 0.267E+02
   0.909E+02 -.363E+03 0.208E+02   -.119E+03 0.381E+03 -.354E+02   0.283E+02 -.184E+02 0.147E+02
   -.321E+03 -.316E+03 -.245E+03   0.334E+03 0.333E+03 0.262E+03   -.130E+02 -.169E+02 -.171E+02
   -.367E+03 0.259E+02 -.750E+02   0.393E+03 -.447E+01 0.675E+02   -.257E+02 -.215E+02 0.754E+01
   0.308E+03 0.242E+03 -.234E+02   -.292E+03 -.270E+03 0.353E+01   -.167E+02 0.274E+02 0.200E+02
   0.112E+03 0.183E+03 0.163E+03   -.112E+03 -.188E+03 -.175E+03   0.459E+00 0.426E+01 0.116E+02
   0.912E+02 0.190E+03 0.213E+03   -.115E+03 -.180E+03 -.214E+03   0.241E+02 -.992E+01 0.142E+01
   -.922E+02 -.273E+03 -.257E+03   0.102E+03 0.284E+03 0.267E+03   -.971E+01 -.110E+02 -.109E+02
   -.727E+02 -.346E+03 -.379E+03   0.741E+02 0.363E+03 0.397E+03   -.144E+01 -.169E+02 -.179E+02
   0.240E+03 0.177E+03 -.296E+03   -.271E+03 -.162E+03 0.315E+03   0.305E+02 -.158E+02 -.198E+02
   -.100E+03 0.238E+03 0.362E+03   0.918E+02 -.254E+03 -.393E+03   0.843E+01 0.160E+02 0.314E+02
   -.158E+03 -.296E+03 0.367E+03   0.174E+03 0.298E+03 -.396E+03   -.165E+02 -.217E+01 0.299E+02
   0.115E+03 0.360E+03 -.315E+03   -.135E+03 -.362E+03 0.332E+03   0.200E+02 0.259E+01 -.167E+02
   0.723E+02 0.388E+03 0.254E+03   -.748E+02 -.407E+03 -.263E+03   0.250E+01 0.186E+02 0.923E+01
   0.170E+03 0.973E+02 -.272E+03   -.186E+03 -.106E+03 0.305E+03   0.155E+02 0.919E+01 -.329E+02
   -.983E+02 -.838E+02 0.363E+03   0.116E+03 0.607E+02 -.389E+03   -.181E+02 0.232E+02 0.263E+02
   -.364E+03 -.982E+02 0.465E+03   0.383E+03 0.982E+02 -.490E+03   -.194E+02 -.500E-01 0.251E+02
   -.115E+02 -.289E+03 -.388E+03   0.351E+02 0.303E+03 0.415E+03   -.237E+02 -.144E+02 -.272E+02
   0.980E+02 0.370E+03 0.386E+03   -.108E+03 -.386E+03 -.403E+03   0.966E+01 0.161E+02 0.163E+02
   0.150E+03 -.410E+02 0.333E+03   -.139E+03 0.627E+02 -.351E+03   -.107E+02 -.218E+02 0.175E+02
   -.132E+03 -.129E+02 -.392E+03   0.124E+03 -.770E+01 0.416E+03   0.737E+01 0.206E+02 -.239E+02
   0.275E+03 -.152E+03 0.332E+03   -.274E+03 0.179E+03 -.342E+03   -.119E+01 -.267E+02 0.969E+01
   0.873E+02 0.546E+02 0.308E+03   -.696E+02 -.351E+02 -.323E+03   -.178E+02 -.196E+02 0.148E+02
   -.110E+03 -.250E+02 -.338E+03   0.971E+02 0.570E+01 0.357E+03   0.127E+02 0.194E+02 -.191E+02
   -.256E+03 0.113E+03 -.297E+03   0.255E+03 -.139E+03 0.312E+03   0.127E+01 0.265E+02 -.146E+02
   0.330E+03 -.347E+03 0.134E+03   -.349E+03 0.364E+03 -.143E+03   0.192E+02 -.174E+02 0.904E+01
   0.214E+03 -.399E+03 0.606E+02   -.223E+03 0.421E+03 -.637E+02   0.945E+01 -.219E+02 0.304E+01
   0.755E+02 0.162E+03 -.178E+03   -.674E+02 -.160E+03 0.174E+03   -.809E+01 -.169E+01 0.439E+01
   -.186E+03 -.365E+02 -.232E+03   0.188E+03 0.350E+02 0.227E+03   -.226E+01 0.146E+01 0.478E+01
   0.633E+02 0.326E+03 0.415E+01   -.730E+02 -.314E+03 -.272E+02   0.971E+01 -.111E+02 0.231E+02
   0.295E+03 0.212E+03 -.849E+02   -.317E+03 -.228E+03 0.647E+02   0.216E+02 0.155E+02 0.202E+02
   -.348E+03 -.276E+02 -.614E+02   0.368E+03 0.327E+02 0.376E+02   -.196E+02 -.517E+01 0.240E+02
   -.378E+03 -.365E+02 -.207E+02   0.396E+03 0.495E+02 -.823E+01   -.176E+02 -.130E+02 0.290E+02
   0.104E+03 -.338E+03 -.318E+02   -.116E+03 0.347E+03 0.546E+01   0.112E+02 -.974E+01 0.264E+02
   0.341E+03 0.191E+01 0.442E+02   -.361E+03 -.117E+02 -.176E+02   0.196E+02 0.983E+01 -.267E+02
   -.945E+01 0.119E+03 0.139E+02   0.510E+01 -.117E+03 0.132E+02   0.437E+01 -.200E+01 -.272E+02
   0.646E+03 -.216E+02 0.119E+03   -.681E+03 0.140E+02 -.951E+02   0.361E+02 0.756E+01 -.240E+02
   0.300E+03 0.473E+02 0.986E+01   -.328E+03 -.600E+02 -.131E+02   0.283E+02 0.127E+02 0.324E+01
   -.331E+03 0.342E+03 -.105E+03   0.348E+03 -.358E+03 0.113E+03   -.172E+02 0.154E+02 -.870E+01
   -.225E+03 0.509E+03 -.340E+02   0.237E+03 -.534E+03 0.382E+02   -.112E+02 0.256E+02 -.419E+01
   -.213E+03 -.208E+03 0.640E+02   0.226E+03 0.210E+03 -.384E+02   -.129E+02 -.227E+01 -.257E+02
   -.239E+03 -.180E+03 0.998E+02   0.257E+03 0.191E+03 -.782E+02   -.179E+02 -.113E+02 -.217E+02
   0.107E+02 -.400E+02 -.944E+02   -.202E+02 0.275E+02 0.980E+02   0.952E+01 0.125E+02 -.363E+01
 -----------------------------------------------------------------------------------------------
   -.200E+02 -.809E+01 -.179E+02   0.949E-12 -.103E-11 -.115E-11   0.202E+02 0.736E+01 0.176E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.31859      4.00210      5.38209        -0.013839     -0.001650      0.009250
     -1.12257      5.13401      7.60017         0.006048      0.003661     -0.008414
     12.04619      3.00519      1.46890         0.000189      0.003802     -0.004213
      3.26469      7.74366      7.91948         0.009485      0.009352     -0.001301
      4.58825      3.98188      8.22083        -0.008119      0.008551     -0.005837
     -1.13856     10.33857     10.68423        -0.000214     -0.010372      0.003467
      8.46004      6.74400      3.19601        -0.005748      0.002412      0.003076
      8.35502      1.60967      3.29274        -0.006117      0.001169      0.003583
      8.71543      9.10641     12.79843         0.003662      0.001124     -0.001029
     -3.53426     11.39895     12.58504        -0.006591     -0.012045      0.006031
      5.62365      8.84054     12.66610         0.003194      0.009222      0.003990
     -5.08884      9.09849      1.66122        -0.002451     -0.003321      0.001414
      1.57153      2.89951      1.30072        -0.007100     -0.000026      0.001908
     12.30605      2.85418     12.46502        -0.000992      0.003758     -0.007662
      9.86473      4.26945      3.37702        -0.011403     -0.000119     -0.002085
      5.27576      1.70290      3.17557         0.004956     -0.000232     -0.003254
      1.65253      5.13115     10.99659         0.000467      0.001044      0.003515
      8.72005      1.36659      6.21892         0.006328      0.002626      0.007030
     -1.08486     10.46568      7.64042         0.008930     -0.013773     -0.003914
      5.47899      6.81465      3.27131        -0.011796      0.008142      0.005468
      1.87576     10.50136     10.94655        -0.023047      0.000958      0.004244
     -2.60678      7.80647     10.57916         0.004378      0.008386     -0.002672
      8.66414      6.57785      6.35653        -0.006121      0.001725     -0.003775
     -1.36988      5.04926     10.75081        -0.018109      0.022848     -0.001517
      5.57748      1.59103      6.41188         0.005253     -0.000696      0.004968
      5.69942      6.44172      6.52730         0.001526     -0.008401     -0.003006
     -2.65334      7.72737      7.42731        -0.000825     -0.001649     -0.003976
      3.61923      4.32170      2.79983        -0.006927      0.008179     -0.000470
      3.25250      7.74079     11.11469        -0.006107     -0.001586      0.015704
     10.25292      4.11172      6.47763         0.004150      0.000502     -0.003023
      2.97234      0.26368      1.83403        -0.000040      0.004364      0.003609
      1.80785      5.23938      7.76865         0.009685     -0.001018     -0.006877
      2.06114     10.40370      7.76148        -0.001565     -0.007892     -0.005372
      1.87052      2.45858     12.18779        -0.005456     -0.018001     -0.011306
      5.33511      9.37966      1.72738        -0.001189      0.007563      0.003069
      4.29173     11.65959     12.32460        -0.002112     -0.027813     -0.001045
     10.64515      0.40861      1.46565        -0.004942     -0.008771      0.004785
     11.89840      1.25141      1.44644         0.009499      0.007942     -0.004408
     -1.14557      8.71278     10.46981         0.005187      0.008331     -0.007666
     -0.01816      5.26013     11.43325         0.006771     -0.002741      0.002643
     -1.61162      6.56738      7.03439         0.002967     -0.000050     -0.008029
      2.14411      6.70149      7.31314         0.006623      0.003888     -0.000543
      7.05791      1.81475      6.66499         0.009609      0.008097      0.001789
      5.11006     10.42396     12.07045        -0.006854      0.012757     -0.003414
      6.76458      9.83309      1.76555         0.004479      0.003508      0.001078
     -4.98160     10.43973     12.65520         0.000557      0.004476      0.011303
      8.51662      3.17790      3.49535        -0.007332      0.001329      0.002795
      5.38937      4.90620      6.77268        -0.002750     -0.007095      0.001401
      4.70281      3.24836      2.54890        -0.003663      0.010905      0.002948
      2.45570      8.94707     11.53801        -0.002383     -0.011732      0.012061
      0.63751     10.09571      7.35259         0.007839     -0.004636     -0.004352
      9.34290      5.13915      7.15628         0.008077      0.004136      0.001254
      0.35691      2.33272     12.00520        -0.019264     -0.013241     -0.016128
      2.08891      1.47844      2.14777        -0.003609     -0.002345     -0.000157
      6.97685      6.54234      2.54991        -0.006001     -0.005940     -0.005102
     11.11706      3.36828      2.66607        -0.006351     -0.006625     -0.007844
     -2.25468     10.72104     11.73566         0.001781     -0.008052     -0.004189
     -1.90333      3.65933     11.02411         0.001539     -0.017836      0.003856
     -1.98906      3.89161      7.04839         0.006574     -0.004147     -0.012414
      4.71102      7.23861      7.43358         0.011170      0.001582      0.013310
      5.14775      0.15448      6.58806         0.005334     -0.001957     -0.003858
      4.67236      7.76923     11.62056        -0.005806     -0.006766      0.000704
      4.91822      8.44231      2.84064         0.000315     -0.000589      0.006757
      4.23015      0.39776      2.71385        -0.000148      0.004871      0.011817
     -3.85576      7.57435      6.51352         0.002541      0.001356     -0.015895
      2.37109      3.61487     11.30194        -0.004857     -0.003606     -0.012540
      2.51380      4.29816      1.76825         0.001589     -0.006775     -0.005955
      2.97123     11.69036     11.60631         0.002710      0.003265      0.006817
      8.83705      8.30396      3.12425        -0.008433     -0.006325      0.003417
      2.63307     11.63107      7.10389         0.002231      0.014293      0.003036
      2.91505      4.29334      7.30769         0.005424     -0.000820      0.003278
     -3.95548      8.29470     11.45541        -0.006930      0.004973      0.001292
      9.41604      1.01192      2.08268         0.001351      0.005016     -0.000581
     -0.08603      3.05219      1.54231         0.001061      0.000424      0.014793
      0.28121     10.84287     11.25537         0.004243     -0.002417      0.005696
     -2.33274      6.12984     11.11122         0.020655     -0.024924     -0.008965
      0.45000      4.89820      7.10158         0.008438      0.007815     -0.003900
      2.94804      9.17687      7.26516         0.011907      0.009425      0.006177
      4.77864      2.50065      7.40441         0.000482     -0.005812      0.003777
      7.24705      8.50570     12.51195         0.001192     -0.002955     -0.004584
      4.39903     10.67938      2.05776         0.002636      0.003926      0.003288
      2.58197      1.20481     11.75885        -0.001397      0.008442      0.004567
      9.55872      5.75261      2.58257        -0.006756     -0.000307     -0.008608
      7.04970      6.79845      7.08053         0.007879     -0.003419      0.007053
      6.87798      1.24095      2.82261         0.002641     -0.001093      0.000937
     -1.94156      9.02551      7.12448         0.007796      0.007980     -0.011131
      2.57489      6.46853     11.56615        -0.004831     -0.014477      0.006886
      4.25614      5.70566      2.76722        -0.010351     -0.000723      0.006688
     11.63503      1.27861     12.16001         0.004518      0.030342     -0.004155
     -4.33045     10.61517      2.09127         0.004722     -0.002877      0.001797
      9.75305      2.69884      6.70842         0.001453      0.000114     -0.002578
     11.75911      3.35825     13.99319         0.013629     -0.000031     -0.008510
     -1.37785     11.01085      9.21034         0.009046      0.001988     -0.003706
     -1.09400      5.12266      9.19729         0.010668     -0.003724      0.000575
      3.28470      7.71602      9.52383        -0.002703     -0.000829      0.007574
      5.16785      2.11939      5.00170        -0.000906      0.005744      0.000324
      4.86822      8.89800      0.36083         0.003028      0.001525      0.006817
      3.35775      0.27128      0.35608         0.007615      0.001303      0.006859
     10.53250      4.46417      5.04865         0.000361      0.002723     -0.002500
      5.38831      6.74293      5.08758         0.001115      0.006856      0.009301
     -3.05538      7.51756      8.86049        -0.003824      0.003384     -0.018345
      1.66979      5.26172      9.25265        -0.001102      0.010428      0.000295
      2.97746      4.04796      4.17963        -0.008642     -0.004972      0.001864
      3.84883     11.60618     13.87449         0.000816     -0.001904     -0.002762
     -4.62796      8.48659      0.11798         0.001014     -0.008602      0.005640
      8.81598      0.81737      4.61205        -0.001764      0.000853      0.004417
      2.27880     10.45390      9.24775        -0.000984     -0.004711     -0.006198
      2.20040      2.80262     13.62307        -0.018096      0.006697     -0.006141
      8.28623      6.29207      4.75651        -0.002782     -0.007664      0.003907
 -----------------------------------------------------------------------------------
    total drift:                                0.253207     -0.733267     -0.356331


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1000.95443143 eV

  energy  without entropy=    -1000.92997432  energy(sigma->0) =    -1000.94220287
 
 d Force = 0.2091633E-05[-0.435E-05, 0.853E-05]  d Energy = 0.7320239E-05-0.523E-05
 d Force =-0.2228317E-01[-0.223E-01,-0.222E-01]  d Ewald  =-0.2974993E-01 0.747E-02


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


    POTLOK:  cpu time      2.2105: real time      2.2192


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


 stress matrix after NEB project (eV)
      0.06093      0.09332      0.04233
      0.09270      0.08049     -0.05799
      0.04382     -0.05949     -0.09171
  FORCES: max atom, RMS     0.033588    0.012687
  FORCE total and by dimension    0.132461    0.030342
  Stress total and by dimension    0.215680    0.093322


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


    WAVPRE:  cpu time      0.0160: real time      0.0162
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      42657.92 KBytes
  max/ min on nodes  :       1663.75        922.20

    ORTHCH:  cpu time      0.1774: real time      0.1779
    POTLOK:  cpu time      2.2306: real time      2.2369
    EDDIAG:  cpu time      0.5295: real time      0.5308
     LOOP+:  cpu time     54.4518: real time     54.6095


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      2.7399: real time      2.7476
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7472: real time      2.7549

 eigenvalue-minimisations  :  2890
 total energy-change (2. order) : 0.1543266E-02  (-0.3072671E-01)
 number of electron     770.9999813 magnetization      -0.4068641
 augmentation part      163.9612944 magnetization      -0.3633794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.21453670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64338751
  PAW double counting   =     84636.76018979   -92072.11660446
  entropy T*S    EENTRO =        -0.02432484
  eigenvalues    EBANDS =    -21654.02590300
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95288823 eV

  energy without entropy =    -1000.92856339  energy(sigma->0) =    -1000.94072581


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




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


    TRIAL :  cpu time      3.2148: real time      3.2236
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.2164: real time      3.2255

 eigenvalue-minimisations  :  3580
 total energy-change (2. order) :-0.1838787E-02  (-0.1838787E-02)
 number of electron     770.9999813 magnetization      -0.4068641
 augmentation part      163.9612944 magnetization      -0.3633794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.21453670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64338751
  PAW double counting   =     84636.76018979   -92072.11660446
  entropy T*S    EENTRO =        -0.02432466
  eigenvalues    EBANDS =    -21654.02774197
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95472702 eV

  energy without entropy =    -1000.93040236  energy(sigma->0) =    -1000.94256469


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




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


    TRIAL :  cpu time      3.3980: real time      3.4076
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3994: real time      3.4094

 eigenvalue-minimisations  :  3900
 total energy-change (2. order) :-0.1061961E-03  (-0.1061948E-03)
 number of electron     770.9999813 magnetization      -0.4068641
 augmentation part      163.9612944 magnetization      -0.3633794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.21453670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64338751
  PAW double counting   =     84636.76018979   -92072.11660446
  entropy T*S    EENTRO =        -0.02432464
  eigenvalues    EBANDS =    -21654.02784818
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95483321 eV

  energy without entropy =    -1000.93050857  energy(sigma->0) =    -1000.94267089


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




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


    TRIAL :  cpu time      3.3539: real time      3.3631
    CORREC:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.3563: real time      3.3655

 eigenvalue-minimisations  :  3780
 total energy-change (2. order) :-0.8648261E-05  (-0.8648023E-05)
 number of electron     770.9999813 magnetization      -0.4068641
 augmentation part      163.9612944 magnetization      -0.3633794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.21453670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64338751
  PAW double counting   =     84636.76018979   -92072.11660446
  entropy T*S    EENTRO =        -0.02432464
  eigenvalues    EBANDS =    -21654.02785682
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95484186 eV

  energy without entropy =    -1000.93051722  energy(sigma->0) =    -1000.94267954


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




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


    TRIAL :  cpu time      3.4153: real time      3.4246
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1459: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      3.5630: real time      3.5731

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) :-0.1634180E-05  (-0.1635727E-05)
 number of electron     770.9999822 magnetization      -0.4138111
 augmentation part      163.9585539 magnetization      -0.3657282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.21453670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64338751
  PAW double counting   =     84636.76018979   -92072.11660446
  entropy T*S    EENTRO =        -0.02432464
  eigenvalues    EBANDS =    -21654.02785846
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95484349 eV

  energy without entropy =    -1000.93051885  energy(sigma->0) =    -1000.94268117


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




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


    POTLOK:  cpu time      0.4296: real time      0.4308
    SETDIJ:  cpu time      1.7483: real time      1.7531
    TRIAL :  cpu time      1.9296: real time      1.9352
    CORREC:  cpu time      3.1427: real time      3.1515
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.3913: real time      7.4125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5621409E-03  (-0.6296440E-04)
 number of electron     770.9999822 magnetization      -0.4104032
 augmentation part      163.9600993 magnetization      -0.3646025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64610.96264608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67810251
  PAW double counting   =     84632.17822542   -92067.37836387
  entropy T*S    EENTRO =        -0.02438994
  eigenvalues    EBANDS =    -21654.47017816
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95428135 eV

  energy without entropy =    -1000.92989142  energy(sigma->0) =    -1000.94208638


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




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


    POTLOK:  cpu time      0.4293: real time      0.4304
    SETDIJ:  cpu time      1.8409: real time      1.8459
    TRIAL :  cpu time      1.9275: real time      1.9331
    CORREC:  cpu time      3.1590: real time      3.1677
    CHARGE:  cpu time      0.1422: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.5001: real time      7.5211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6077961E-04  (-0.2970358E-04)
 number of electron     770.9999822 magnetization      -0.4078296
 augmentation part      163.9594705 magnetization      -0.3636966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.48981700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68858187
  PAW double counting   =     84632.85717245   -92068.19775402
  entropy T*S    EENTRO =        -0.02443885
  eigenvalues    EBANDS =    -21653.81303898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95434213 eV

  energy without entropy =    -1000.92990329  energy(sigma->0) =    -1000.94212271


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




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


    POTLOK:  cpu time      0.4299: real time      0.4312
    SETDIJ:  cpu time      1.7900: real time      1.7949
    TRIAL :  cpu time      1.9150: real time      1.9205
    CORREC:  cpu time      3.0955: real time      3.1042
    CHARGE:  cpu time      0.1398: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.3710: real time      7.3923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2654512E-04  (-0.2143042E-04)
 number of electron     770.9999822 magnetization      -0.4082841
 augmentation part      163.9587923 magnetization      -0.3637842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.55120081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68239566
  PAW double counting   =     84633.12447672   -92068.39125016
  entropy T*S    EENTRO =        -0.02443023
  eigenvalues    EBANDS =    -21653.81925471
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95436868 eV

  energy without entropy =    -1000.92993844  energy(sigma->0) =    -1000.94215356


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4452: real time      0.4463
    SETDIJ:  cpu time      1.7786: real time      1.7829
    TRIAL :  cpu time      1.9291: real time      1.9338
    CORREC:  cpu time      3.1817: real time      3.1906
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.4782: real time      7.4978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2307106E-04  (-0.4229837E-04)
 number of electron     770.9999822 magnetization      -0.4084479
 augmentation part      163.9596614 magnetization      -0.3638223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.35490599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67329993
  PAW double counting   =     84633.17018354   -92068.38052983
  entropy T*S    EENTRO =        -0.02442713
  eigenvalues    EBANDS =    -21654.06291264
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95439175 eV

  energy without entropy =    -1000.92996462  energy(sigma->0) =    -1000.94217818


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4403: real time      0.4417
    SETDIJ:  cpu time      1.7648: real time      1.7696
    TRIAL :  cpu time      1.9313: real time      1.9367
    CORREC:  cpu time      3.1437: real time      3.1527
    CHARGE:  cpu time      0.1401: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.4208: real time      7.4424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4073289E-04  (-0.1431130E-04)
 number of electron     770.9999822 magnetization      -0.4096407
 augmentation part      163.9588542 magnetization      -0.3642867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.44993343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67230852
  PAW double counting   =     84633.71802626   -92069.04307518
  entropy T*S    EENTRO =        -0.02440446
  eigenvalues    EBANDS =    -21653.85223499
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95443248 eV

  energy without entropy =    -1000.93002802  energy(sigma->0) =    -1000.94223025


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4287: real time      0.4297
    SETDIJ:  cpu time      1.7477: real time      1.7525
    TRIAL :  cpu time      1.9410: real time      1.9466
    CORREC:  cpu time      3.1658: real time      3.1746
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.4237: real time      7.4445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1370902E-04  (-0.1408858E-04)
 number of electron     770.9999822 magnetization      -0.4086017
 augmentation part      163.9591033 magnetization      -0.3640545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.23508627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66457398
  PAW double counting   =     84633.65660748   -92068.92755729
  entropy T*S    EENTRO =        -0.02442421
  eigenvalues    EBANDS =    -21654.11348311
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95444619 eV

  energy without entropy =    -1000.93002198  energy(sigma->0) =    -1000.94223409


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4293: real time      0.4307
    SETDIJ:  cpu time      1.7732: real time      1.7777
    TRIAL :  cpu time      1.9489: real time      1.9545
    CORREC:  cpu time      3.1158: real time      3.1247
    CHARGE:  cpu time      0.1399: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.4079: real time      7.4293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1356345E-04  (-0.2294831E-04)
 number of electron     770.9999822 magnetization      -0.4100637
 augmentation part      163.9575121 magnetization      -0.3645588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.41615225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66591172
  PAW double counting   =     84634.04861336   -92069.36990121
  entropy T*S    EENTRO =        -0.02439641
  eigenvalues    EBANDS =    -21653.88341066
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95445975 eV

  energy without entropy =    -1000.93006335  energy(sigma->0) =    -1000.94226155


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4305: real time      0.4315
    SETDIJ:  cpu time      1.7717: real time      1.7766
    TRIAL :  cpu time      1.9098: real time      1.9153
    CORREC:  cpu time      3.1361: real time      3.1449
    CHARGE:  cpu time      0.1417: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      7.3907: real time      7.4117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6845192E-05  (-0.1692869E-04)
 number of electron     770.9999822 magnetization      -0.4087767
 augmentation part      163.9585562 magnetization      -0.3641007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.09000884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65294956
  PAW double counting   =     84633.96499834   -92069.16972561
  entropy T*S    EENTRO =        -0.02442089
  eigenvalues    EBANDS =    -21654.31318712
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95446660 eV

  energy without entropy =    -1000.93004571  energy(sigma->0) =    -1000.94225616


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4289: real time      0.4302
    SETDIJ:  cpu time      1.7887: real time      1.7934
    TRIAL :  cpu time      1.9262: real time      1.9319
    CORREC:  cpu time      2.7197: real time      2.7309
    CHARGE:  cpu time      0.1418: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      7.0064: real time      7.0297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1760575E-04  ( 0.1632023E-04)
 number of electron     770.9999822 magnetization      -0.4092906
 augmentation part      163.9588919 magnetization      -0.3642006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.35406357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65998268
  PAW double counting   =     84634.23751927   -92069.53120072
  entropy T*S    EENTRO =        -0.02441112
  eigenvalues    EBANDS =    -21653.96720446
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95448420 eV

  energy without entropy =    -1000.93007308  energy(sigma->0) =    -1000.94227864


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4290: real time      0.4300
    SETDIJ:  cpu time      1.7647: real time      1.7688
    TRIAL :  cpu time      1.9167: real time      1.9221
    CORREC:  cpu time      2.9776: real time      2.9857
    CHARGE:  cpu time      0.1682: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      7.2571: real time      7.2765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7598559E-05  ( 0.3483886E-05)
 number of electron     770.9999822 magnetization      -0.4092229
 augmentation part      163.9592155 magnetization      -0.3641338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.31741352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66050981
  PAW double counting   =     84634.12706856   -92069.43111531
  entropy T*S    EENTRO =        -0.02441241
  eigenvalues    EBANDS =    -21653.99403370
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95449180 eV

  energy without entropy =    -1000.93007939  energy(sigma->0) =    -1000.94228560


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4282: real time      0.4295
    SETDIJ:  cpu time      1.7833: real time      1.7883
    TRIAL :  cpu time      1.9101: real time      1.9154
    CORREC:  cpu time      3.0873: real time      3.0961
    CHARGE:  cpu time      0.1400: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.3496: real time      7.3710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6211703E-05  (-0.2766824E-05)
 number of electron     770.9999822 magnetization      -0.4085992
 augmentation part      163.9593767 magnetization      -0.3639874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.32931648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66141698
  PAW double counting   =     84634.07179665   -92069.38245357
  entropy T*S    EENTRO =        -0.02442426
  eigenvalues    EBANDS =    -21653.97643267
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95449802 eV

  energy without entropy =    -1000.93007376  energy(sigma->0) =    -1000.94228589


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4276: real time      0.4287
    SETDIJ:  cpu time      1.7749: real time      1.7798
    TRIAL :  cpu time      1.9049: real time      1.9104
    CORREC:  cpu time      3.1460: real time      3.1547
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.4132: real time      7.4339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3079054E-05  (-0.3938044E-05)
 number of electron     770.9999822 magnetization      -0.4095136
 augmentation part      163.9592827 magnetization      -0.3643572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.39475010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66293664
  PAW double counting   =     84634.07989465   -92069.38957405
  entropy T*S    EENTRO =        -0.02440688
  eigenvalues    EBANDS =    -21653.91348746
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95450109 eV

  energy without entropy =    -1000.93009421  energy(sigma->0) =    -1000.94229765


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4303: real time      0.4317
    SETDIJ:  cpu time      1.7668: real time      1.7713
    TRIAL :  cpu time      1.9271: real time      1.9327
    CORREC:  cpu time      3.1049: real time      3.1135
    CHARGE:  cpu time      0.1407: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time      7.3710: real time      7.3920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3805748E-05  (-0.4884500E-05)
 number of electron     770.9999822 magnetization      -0.4094638
 augmentation part      163.9600339 magnetization      -0.3644151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.28446838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66226824
  PAW double counting   =     84633.82856479   -92069.10951289
  entropy T*S    EENTRO =        -0.02440783
  eigenvalues    EBANDS =    -21654.05185325
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95450490 eV

  energy without entropy =    -1000.93009707  energy(sigma->0) =    -1000.94230099


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4325: real time      0.4335
    SETDIJ:  cpu time      1.7561: real time      1.7609
    TRIAL :  cpu time      1.9081: real time      1.9136
    CORREC:  cpu time      3.1649: real time      3.1736
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.4050: real time      7.4259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4444693E-05  (-0.3700297E-06)
 number of electron     770.9999822 magnetization      -0.4092152
 augmentation part      163.9601509 magnetization      -0.3643169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.37233880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66811782
  PAW double counting   =     84633.66975934   -92068.97487590
  entropy T*S    EENTRO =        -0.02441256
  eigenvalues    EBANDS =    -21653.94566745
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95450934 eV

  energy without entropy =    -1000.93009679  energy(sigma->0) =    -1000.94230307


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4666: real time      0.4679
    SETDIJ:  cpu time      1.7928: real time      1.7975
    TRIAL :  cpu time      1.9239: real time      1.9295
    CORREC:  cpu time      3.0880: real time      3.0966
    CHARGE:  cpu time      0.1397: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.4122: real time      7.4329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3521563E-07  (-0.3103823E-06)
 number of electron     770.9999822 magnetization      -0.4090221
 augmentation part      163.9602025 magnetization      -0.3642272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.40841411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66902614
  PAW double counting   =     84633.69927935   -92069.01155485
  entropy T*S    EENTRO =        -0.02441623
  eigenvalues    EBANDS =    -21653.90333683
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95450938 eV

  energy without entropy =    -1000.93009315  energy(sigma->0) =    -1000.94230127


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4321: real time      0.4336
    SETDIJ:  cpu time      1.7536: real time      1.7585
    TRIAL :  cpu time      1.9110: real time      1.9166
    CORREC:  cpu time      3.1373: real time      3.1460
    CHARGE:  cpu time      0.1549: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.3902: real time      7.4115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1031585E-06  (-0.3376336E-06)
 number of electron     770.9999822 magnetization      -0.4089256
 augmentation part      163.9602014 magnetization      -0.3641597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.43074278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66941143
  PAW double counting   =     84633.72851522   -92069.04434438
  entropy T*S    EENTRO =        -0.02441806
  eigenvalues    EBANDS =    -21653.87783602
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95450928 eV

  energy without entropy =    -1000.93009122  energy(sigma->0) =    -1000.94230025


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4325: real time      0.4335
    SETDIJ:  cpu time      1.7732: real time      1.7779
    TRIAL :  cpu time      1.9337: real time      1.9393
    CORREC:  cpu time      3.1388: real time      3.1482
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.4189: real time      7.4401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1239969E-06  (-0.3776471E-06)
 number of electron     770.9999822 magnetization      -0.4091670
 augmentation part      163.9601021 magnetization      -0.3642244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.43651348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66935204
  PAW double counting   =     84633.74711309   -92069.06277133
  entropy T*S    EENTRO =        -0.02441347
  eigenvalues    EBANDS =    -21653.87217489
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95450915 eV

  energy without entropy =    -1000.93009568  energy(sigma->0) =    -1000.94230242


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




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4458: real time      0.4473
    SETDIJ:  cpu time      1.7786: real time      1.7833
    TRIAL :  cpu time      1.9074: real time      1.9128
    CORREC:  cpu time      3.2248: real time      3.2341
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.5028: real time      7.5240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3120804E-06  (-0.2341716E-06)
 number of electron     770.9999822 magnetization      -0.4091426
 augmentation part      163.9600810 magnetization      -0.3641988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.40017662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66847772
  PAW double counting   =     84633.72037300   -92069.02902631
  entropy T*S    EENTRO =        -0.02441394
  eigenvalues    EBANDS =    -21653.91464725
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95450946 eV

  energy without entropy =    -1000.93009553  energy(sigma->0) =    -1000.94230250


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




--------------------------------------- Iteration      5(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4603: real time      0.4614
    SETDIJ:  cpu time      1.7457: real time      1.7505
    TRIAL :  cpu time      1.9092: real time      1.9148
    CORREC:  cpu time      3.0668: real time      3.0756
    CHARGE:  cpu time      0.1404: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.3232: real time      7.3464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2910383E-10  (-0.1038561E-06)
 number of electron     770.9999822 magnetization      -0.4090529
 augmentation part      163.9601006 magnetization      -0.3641640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.39856815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66822598
  PAW double counting   =     84633.73659635   -92069.04497037
  entropy T*S    EENTRO =        -0.02441564
  eigenvalues    EBANDS =    -21653.91628282
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95450946 eV

  energy without entropy =    -1000.93009382  energy(sigma->0) =    -1000.94230164


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




--------------------------------------- Iteration      5(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4308: real time      0.4322
    SETDIJ:  cpu time      1.7760: real time      1.7805
    TRIAL :  cpu time      1.9163: real time      1.9219
    CORREC:  cpu time      3.1130: real time      3.1216
    EDDIAG:  cpu time      0.5116: real time      0.5131
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.8889: real time      7.9114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3269815E-07  (-0.9013868E-07)
 number of electron     770.9999822 magnetization      -0.4090396
 augmentation part      163.9600973 magnetization      -0.3641550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.70710091
  Ewald energy   TEWEN  =     -5103.95903904
  -Hartree energ DENC   =    -64611.40912603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66834660
  PAW double counting   =     84633.75573161   -92069.06632674
  entropy T*S    EENTRO =        -0.02441589
  eigenvalues    EBANDS =    -21653.90362271
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95450943 eV

  energy without entropy =    -1000.93009354  energy(sigma->0) =    -1000.94230149


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


  average scaling for gradient   0.4145


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -89.9066       2 -54.7096       3 -51.7108       4 -55.0280       5 -53.5535
       6 -50.7999       7 -50.6573       8 -52.0880       9 -50.7542      10-103.9853
      11-105.3756      12-104.2912      13-104.5508      14-105.2393      15-103.9182
      16-105.5134      17-106.0354      18-105.7309      19-105.5581      20-105.3677
      21-105.2061      22-104.4582      23-105.4009      24 -85.2535      25 -85.7150
      26 -86.2098      27 -85.2630      28 -84.3811      29 -85.6373      30 -85.2116
      31 -83.9567      32 -86.5700      33 -85.5333      34 -84.2652      35 -85.3211
      36 -85.4700      37 -86.2637      38-126.0031      39-123.0249      40-125.5261
      41-126.4764      42-127.2716      43-125.7220      44-125.4567      45-125.0392
      46-123.0867      47-123.3863      48-126.9425      49-124.8554      50-125.5473
      51-125.5798      52-125.2910      53-124.7757      54-124.2473      55-123.0313
      56-123.2287      57-122.6555      58-125.2495      59-126.4495      60-127.1916
      61-125.6055      62-125.4836      63-125.2758      64-124.3735      65-125.2909
      66-124.9090      67-124.6075      68-125.3889      69-122.7268      70-125.5522
      71-126.6084      72-122.8804      73-126.2556      74-123.5142      75-123.1569
      76-124.9752      77-127.2552      78-126.7873      79-126.3956      80-123.1613
      81-126.9316      82-124.2655      83-122.5408      84-125.8818      85-123.7450
      86-125.4191      87-125.7414      88-124.8604      89-125.4796      90-124.1786
      91-125.4844      92-123.6551      93-123.2093      94-126.6117      95-126.9610
      96-126.1864      97-125.3761      98-124.1501      99-124.8880     100-126.0668
     101-125.0606     102-126.3534     103-124.7692     104-127.0642     105-123.0216
     106-123.8235     107-125.5594     108-124.5263     109-123.2930
 
 
 
 E-fermi :  -1.1862     XC(G=0):  -6.7885     alpha+bet : -6.2647

 Fermi energy:        -1.1861632829

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9805      1.00000
      2    -140.6648      1.00000
      3    -139.5084      1.00000
      4    -138.0252      1.00000
      5    -137.6338      1.00000
      6    -136.7297      1.00000
      7    -136.6831      1.00000
      8    -136.5825      1.00000
      9    -116.8676      1.00000
     10    -106.8584      1.00000
     11    -106.5550      1.00000
     12    -106.3801      1.00000
     13    -106.3378      1.00000
     14    -106.2251      1.00000
     15    -106.1978      1.00000
     16    -106.1948      1.00000
     17    -106.0643      1.00000
     18    -106.0264      1.00000
     19    -105.3731      1.00000
     20    -105.2802      1.00000
     21    -105.1179      1.00000
     22    -104.8082      1.00000
     23    -104.7411      1.00000
     24     -95.2169      1.00000
     25     -95.2025      1.00000
     26     -95.1801      1.00000
     27     -94.9050      1.00000
     28     -94.8807      1.00000
     29     -94.8670      1.00000
     30     -93.7729      1.00000
     31     -93.7520      1.00000
     32     -93.6247      1.00000
     33     -92.3111      1.00000
     34     -92.2038      1.00000
     35     -92.2002      1.00000
     36     -91.9307      1.00000
     37     -91.8146      1.00000
     38     -91.7945      1.00000
     39     -90.9578      1.00000
     40     -90.9436      1.00000
     41     -90.9319      1.00000
     42     -90.9145      1.00000
     43     -90.8988      1.00000
     44     -90.8786      1.00000
     45     -90.8290      1.00000
     46     -90.7966      1.00000
     47     -90.7658      1.00000
     48     -72.8088      1.00000
     49     -72.7557      1.00000
     50     -72.7295      1.00000
     51     -66.6312      1.00000
     52     -66.5740      1.00000
     53     -66.5528      1.00000
     54     -66.3099      1.00000
     55     -66.2947      1.00000
     56     -66.2458      1.00000
     57     -66.1432      1.00000
     58     -66.1200      1.00000
     59     -66.1179      1.00000
     60     -66.0653      1.00000
     61     -66.0578      1.00000
     62     -66.0212      1.00000
     63     -65.9825      1.00000
     64     -65.9659      1.00000
     65     -65.9657      1.00000
     66     -65.9650      1.00000
     67     -65.9347      1.00000
     68     -65.9259      1.00000
     69     -65.9085      1.00000
     70     -65.8773      1.00000
     71     -65.8739      1.00000
     72     -65.8185      1.00000
     73     -65.8045      1.00000
     74     -65.7884      1.00000
     75     -65.7759      1.00000
     76     -65.7542      1.00000
     77     -65.6993      1.00000
     78     -65.1271      1.00000
     79     -65.1016      1.00000
     80     -65.0742      1.00000
     81     -65.0577      1.00000
     82     -65.0217      1.00000
     83     -64.9462      1.00000
     84     -64.8919      1.00000
     85     -64.8426      1.00000
     86     -64.8008      1.00000
     87     -64.5622      1.00000
     88     -64.5460      1.00000
     89     -64.5109      1.00000
     90     -64.5009      1.00000
     91     -64.4705      1.00000
     92     -64.4253      1.00000
     93     -26.0302      1.00000
     94     -25.8876      1.00000
     95     -25.5387      1.00000
     96     -25.1285      1.00000
     97     -24.9272      1.00000
     98     -24.9195      1.00000
     99     -24.8843      1.00000
    100     -24.8124      1.00000
    101     -24.6229      1.00000
    102     -24.4930      1.00000
    103     -24.1484      1.00000
    104     -24.1005      1.00000
    105     -23.8068      1.00000
    106     -23.7557      1.00000
    107     -23.7206      1.00000
    108     -23.4063      1.00000
    109     -23.2614      1.00000
    110     -23.2252      1.00000
    111     -23.1366      1.00000
    112     -23.0870      1.00000
    113     -23.0112      1.00000
    114     -23.0066      1.00000
    115     -22.9775      1.00000
    116     -22.9222      1.00000
    117     -22.8891      1.00000
    118     -22.7061      1.00000
    119     -22.6782      1.00000
    120     -22.6438      1.00000
    121     -22.5878      1.00000
    122     -22.4546      1.00000
    123     -22.3906      1.00000
    124     -22.3461      1.00000
    125     -22.3286      1.00000
    126     -22.1889      1.00000
    127     -22.1423      1.00000
    128     -22.1413      1.00000
    129     -22.0656      1.00000
    130     -22.0510      1.00000
    131     -22.0034      1.00000
    132     -21.9497      1.00000
    133     -21.9370      1.00000
    134     -21.9060      1.00000
    135     -21.7436      1.00000
    136     -21.7411      1.00000
    137     -21.6813      1.00000
    138     -21.4559      1.00000
    139     -21.3909      1.00000
    140     -21.3702      1.00000
    141     -21.2339      1.00000
    142     -21.1088      1.00000
    143     -21.0339      1.00000
    144     -20.8951      1.00000
    145     -20.8197      1.00000
    146     -20.7992      1.00000
    147     -20.7033      1.00000
    148     -20.6069      1.00000
    149     -20.4544      1.00000
    150     -20.4051      1.00000
    151     -20.3628      1.00000
    152     -19.9800      1.00000
    153     -19.8155      1.00000
    154     -19.7357      1.00000
    155     -19.5011      1.00000
    156     -19.3493      1.00000
    157     -19.3356      1.00000
    158     -19.2982      1.00000
    159     -19.2314      1.00000
    160     -19.1119      1.00000
    161     -19.0456      1.00000
    162     -18.9725      1.00000
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    165     -14.4360      1.00000
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    171     -12.6014      1.00000
    172     -12.4910      1.00000
    173     -12.1664      1.00000
    174     -12.0306      1.00000
    175     -11.5711      1.00000
    176     -11.3512      1.00000
    177     -11.3256      1.00000
    178     -10.9926      1.00000
    179     -10.9158      1.00000
    180     -10.7938      1.00000
    181     -10.7339      1.00000
    182     -10.5039      1.00000
    183     -10.4578      1.00000
    184     -10.3726      1.00000
    185     -10.2810      1.00000
    186     -10.2020      1.00000
    187     -10.1141      1.00000
    188     -10.0593      1.00000
    189      -9.9822      1.00000
    190      -9.9362      1.00000
    191      -9.7428      1.00000
    192      -9.6790      1.00000
    193      -9.5503      1.00000
    194      -9.4966      1.00000
    195      -9.4182      1.00000
    196      -9.3428      1.00000
    197      -9.2516      1.00000
    198      -9.1860      1.00000
    199      -9.0459      1.00000
    200      -8.9908      1.00000
    201      -8.9614      1.00000
    202      -8.9139      1.00000
    203      -8.8541      1.00000
    204      -8.8101      1.00000
    205      -8.7925      1.00000
    206      -8.6779      1.00000
    207      -8.6628      1.00000
    208      -8.6424      1.00000
    209      -8.4762      1.00000
    210      -8.4683      1.00000
    211      -8.4338      1.00000
    212      -8.4290      1.00000
    213      -8.2405      1.00000
    214      -8.1757      1.00000
    215      -8.0518      1.00000
    216      -7.9587      1.00000
    217      -7.9083      1.00000
    218      -7.8878      1.00000
    219      -7.8597      1.00000
    220      -7.7910      1.00000
    221      -7.7272      1.00000
    222      -7.6880      1.00000
    223      -7.6375      1.00000
    224      -7.6048      1.00000
    225      -7.5614      1.00000
    226      -7.5352      1.00000
    227      -7.4926      1.00000
    228      -7.4418      1.00000
    229      -7.3849      1.00000
    230      -7.2968      1.00000
    231      -7.2168      1.00000
    232      -7.1446      1.00000
    233      -7.0902      1.00000
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    290      -5.2005      1.00000
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    303      -4.6939      1.00000
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    307      -4.5239      1.00000
    308      -4.5097      1.00000
    309      -4.4553      1.00000
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    311      -4.3932      1.00000
    312      -4.3872      1.00000
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    387       3.1812      0.00000
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    487       8.7593      0.00000
    488       8.8041      0.00000
    489       8.8445      0.00000
    490       8.8588      0.00000
    491       8.8898      0.00000
    492       8.9414      0.00000
    493       8.9459      0.00000
    494       8.9577      0.00000
    495       8.9956      0.00000
    496       9.0587      0.00000
    497       9.0758      0.00000
    498       9.1305      0.00000
    499       9.1360      0.00000
    500       9.1560      0.00000
    501       9.2051      0.00000
    502       9.2210      0.00000
    503       9.2454      0.00000
    504       9.2794      0.00000
    505       9.2873      0.00000
    506       9.3381      0.00000
    507       9.3736      0.00000
    508       9.4496      0.00000
    509       9.4649      0.00000
    510       9.5183      0.00000
    511       9.5497      0.00000
    512       9.5639      0.00000
    513       9.6144      0.00000
    514       9.6464      0.00000
    515       9.6741      0.00000
    516       9.6810      0.00000
    517       9.7681      0.00000
    518       9.7798      0.00000
    519       9.8526      0.00000
    520       9.8632      0.00000
 Fermi energy:        -1.1861632829

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9805      1.00000
      2    -140.6647      1.00000
      3    -139.5083      1.00000
      4    -138.0252      1.00000
      5    -137.6339      1.00000
      6    -136.7297      1.00000
      7    -136.6847      1.00000
      8    -136.5825      1.00000
      9    -117.7073      1.00000
     10    -106.8584      1.00000
     11    -106.5550      1.00000
     12    -106.3801      1.00000
     13    -106.3378      1.00000
     14    -106.2251      1.00000
     15    -106.1979      1.00000
     16    -106.1948      1.00000
     17    -106.0643      1.00000
     18    -106.0264      1.00000
     19    -105.3731      1.00000
     20    -105.2802      1.00000
     21    -105.1181      1.00000
     22    -104.8085      1.00000
     23    -104.7411      1.00000
     24     -95.2169      1.00000
     25     -95.2025      1.00000
     26     -95.1801      1.00000
     27     -94.9050      1.00000
     28     -94.8807      1.00000
     29     -94.8670      1.00000
     30     -93.7728      1.00000
     31     -93.7518      1.00000
     32     -93.6246      1.00000
     33     -92.3111      1.00000
     34     -92.2038      1.00000
     35     -92.2002      1.00000
     36     -91.9306      1.00000
     37     -91.8146      1.00000
     38     -91.7945      1.00000
     39     -90.9578      1.00000
     40     -90.9436      1.00000
     41     -90.9320      1.00000
     42     -90.9167      1.00000
     43     -90.9009      1.00000
     44     -90.8813      1.00000
     45     -90.8291      1.00000
     46     -90.7966      1.00000
     47     -90.7659      1.00000
     48     -74.1567      1.00000
     49     -73.5261      1.00000
     50     -73.0439      1.00000
     51     -66.6312      1.00000
     52     -66.5740      1.00000
     53     -66.5528      1.00000
     54     -66.3099      1.00000
     55     -66.2947      1.00000
     56     -66.2458      1.00000
     57     -66.1433      1.00000
     58     -66.1200      1.00000
     59     -66.1179      1.00000
     60     -66.0653      1.00000
     61     -66.0577      1.00000
     62     -66.0211      1.00000
     63     -65.9825      1.00000
     64     -65.9659      1.00000
     65     -65.9657      1.00000
     66     -65.9650      1.00000
     67     -65.9348      1.00000
     68     -65.9259      1.00000
     69     -65.9085      1.00000
     70     -65.8773      1.00000
     71     -65.8739      1.00000
     72     -65.8185      1.00000
     73     -65.8045      1.00000
     74     -65.7884      1.00000
     75     -65.7759      1.00000
     76     -65.7542      1.00000
     77     -65.6993      1.00000
     78     -65.1271      1.00000
     79     -65.1016      1.00000
     80     -65.0742      1.00000
     81     -65.0577      1.00000
     82     -65.0218      1.00000
     83     -64.9463      1.00000
     84     -64.8921      1.00000
     85     -64.8430      1.00000
     86     -64.8012      1.00000
     87     -64.5627      1.00000
     88     -64.5464      1.00000
     89     -64.5109      1.00000
     90     -64.5014      1.00000
     91     -64.4705      1.00000
     92     -64.4253      1.00000
     93     -26.0322      1.00000
     94     -25.8877      1.00000
     95     -25.5431      1.00000
     96     -25.1294      1.00000
     97     -24.9303      1.00000
     98     -24.9227      1.00000
     99     -24.8910      1.00000
    100     -24.8125      1.00000
    101     -24.6229      1.00000
    102     -24.4930      1.00000
    103     -24.1485      1.00000
    104     -24.1014      1.00000
    105     -23.8193      1.00000
    106     -23.7868      1.00000
    107     -23.7270      1.00000
    108     -23.4114      1.00000
    109     -23.2664      1.00000
    110     -23.2227      1.00000
    111     -23.1377      1.00000
    112     -23.0885      1.00000
    113     -23.0115      1.00000
    114     -23.0067      1.00000
    115     -22.9776      1.00000
    116     -22.9234      1.00000
    117     -22.8969      1.00000
    118     -22.7110      1.00000
    119     -22.6854      1.00000
    120     -22.6460      1.00000
    121     -22.5879      1.00000
    122     -22.4910      1.00000
    123     -22.3945      1.00000
    124     -22.3473      1.00000
    125     -22.3291      1.00000
    126     -22.1890      1.00000
    127     -22.1430      1.00000
    128     -22.1420      1.00000
    129     -22.0656      1.00000
    130     -22.0511      1.00000
    131     -22.0034      1.00000
    132     -21.9497      1.00000
    133     -21.9372      1.00000
    134     -21.9059      1.00000
    135     -21.7437      1.00000
    136     -21.7411      1.00000
    137     -21.6813      1.00000
    138     -21.4669      1.00000
    139     -21.4082      1.00000
    140     -21.3784      1.00000
    141     -21.2420      1.00000
    142     -21.2090      1.00000
    143     -21.0719      1.00000
    144     -20.8965      1.00000
    145     -20.8171      1.00000
    146     -20.7982      1.00000
    147     -20.6950      1.00000
    148     -20.6064      1.00000
    149     -20.4293      1.00000
    150     -20.4023      1.00000
    151     -20.2856      1.00000
    152     -19.9811      1.00000
    153     -19.8156      1.00000
    154     -19.7358      1.00000
    155     -19.5011      1.00000
    156     -19.3485      1.00000
    157     -19.3007      1.00000
    158     -19.2606      1.00000
    159     -19.1916      1.00000
    160     -19.0375      1.00000
    161     -18.9944      1.00000
    162     -18.9255      1.00000
    163     -18.8468      1.00000
    164     -18.7549      1.00000
    165     -14.4374      1.00000
    166     -14.3202      1.00000
    167     -13.7384      1.00000
    168     -13.0663      1.00000
    169     -12.9007      1.00000
    170     -12.7464      1.00000
    171     -12.6034      1.00000
    172     -12.4926      1.00000
    173     -12.1664      1.00000
    174     -12.0307      1.00000
    175     -11.5735      1.00000
    176     -11.3566      1.00000
    177     -11.3266      1.00000
    178     -11.0007      1.00000
    179     -10.9210      1.00000
    180     -10.7973      1.00000
    181     -10.7340      1.00000
    182     -10.5044      1.00000
    183     -10.4584      1.00000
    184     -10.3745      1.00000
    185     -10.2859      1.00000
    186     -10.2057      1.00000
    187     -10.1164      1.00000
    188     -10.0602      1.00000
    189      -9.9840      1.00000
    190      -9.9495      1.00000
    191      -9.7521      1.00000
    192      -9.6829      1.00000
    193      -9.5567      1.00000
    194      -9.5030      1.00000
    195      -9.4225      1.00000
    196      -9.3463      1.00000
    197      -9.2527      1.00000
    198      -9.1880      1.00000
    199      -9.0469      1.00000
    200      -8.9925      1.00000
    201      -8.9641      1.00000
    202      -8.9158      1.00000
    203      -8.8548      1.00000
    204      -8.8141      1.00000
    205      -8.7940      1.00000
    206      -8.6812      1.00000
    207      -8.6726      1.00000
    208      -8.6437      1.00000
    209      -8.4900      1.00000
    210      -8.4772      1.00000
    211      -8.4378      1.00000
    212      -8.4312      1.00000
    213      -8.2505      1.00000
    214      -8.1810      1.00000
    215      -8.1035      1.00000
    216      -7.9602      1.00000
    217      -7.9047      1.00000
    218      -7.8930      1.00000
    219      -7.8771      1.00000
    220      -7.7924      1.00000
    221      -7.7285      1.00000
    222      -7.6849      1.00000
    223      -7.6474      1.00000
    224      -7.6148      1.00000
    225      -7.5673      1.00000
    226      -7.5544      1.00000
    227      -7.4932      1.00000
    228      -7.4427      1.00000
    229      -7.3869      1.00000
    230      -7.2969      1.00000
    231      -7.2381      1.00000
    232      -7.1572      1.00000
    233      -7.1191      1.00000
    234      -7.0864      1.00000
    235      -7.0261      1.00000
    236      -6.8924      1.00000
    237      -6.8834      1.00000
    238      -6.7854      1.00000
    239      -6.7120      1.00000
    240      -6.6538      1.00000
    241      -6.6131      1.00000
    242      -6.5303      1.00000
    243      -6.5027      1.00000
    244      -6.4336      1.00000
    245      -6.4203      1.00000
    246      -6.4023      1.00000
    247      -6.3747      1.00000
    248      -6.3059      1.00000
    249      -6.2601      1.00000
    250      -6.2376      1.00000
    251      -6.1995      1.00000
    252      -6.1830      1.00000
    253      -6.1533      1.00000
    254      -6.1085      1.00000
    255      -6.1028      1.00000
    256      -6.0867      1.00000
    257      -6.0610      1.00000
    258      -6.0377      1.00000
    259      -5.9545      1.00000
    260      -5.9497      1.00000
    261      -5.8847      1.00000
    262      -5.8563      1.00000
    263      -5.8505      1.00000
    264      -5.8283      1.00000
    265      -5.8064      1.00000
    266      -5.7971      1.00000
    267      -5.7645      1.00000
    268      -5.7195      1.00000
    269      -5.6931      1.00000
    270      -5.6827      1.00000
    271      -5.6688      1.00000
    272      -5.6480      1.00000
    273      -5.6341      1.00000
    274      -5.5962      1.00000
    275      -5.5503      1.00000
    276      -5.5257      1.00000
    277      -5.5061      1.00000
    278      -5.4959      1.00000
    279      -5.4507      1.00000
    280      -5.4296      1.00000
    281      -5.4020      1.00000
    282      -5.3865      1.00000
    283      -5.3514      1.00000
    284      -5.3375      1.00000
    285      -5.3136      1.00000
    286      -5.2884      1.00000
    287      -5.2675      1.00000
    288      -5.2541      1.00000
    289      -5.2105      1.00000
    290      -5.2031      1.00000
    291      -5.1916      1.00000
    292      -5.1221      1.00000
    293      -5.1033      1.00000
    294      -5.0548      1.00000
    295      -4.9924      1.00000
    296      -4.9818      1.00000
    297      -4.9498      1.00000
    298      -4.8916      1.00000
    299      -4.8492      1.00000
    300      -4.8355      1.00000
    301      -4.7881      1.00000
    302      -4.7743      1.00000
    303      -4.7030      1.00000
    304      -4.6624      1.00000
    305      -4.6037      1.00000
    306      -4.5966      1.00000
    307      -4.5426      1.00000
    308      -4.5136      1.00000
    309      -4.4636      1.00000
    310      -4.4609      1.00000
    311      -4.4164      1.00000
    312      -4.4104      1.00000
    313      -4.3467      1.00000
    314      -4.3229      1.00000
    315      -4.3003      1.00000
    316      -4.2836      1.00000
    317      -4.2628      1.00000
    318      -4.2410      1.00000
    319      -4.2022      1.00000
    320      -4.1652      1.00000
    321      -4.1543      1.00000
    322      -4.1011      1.00000
    323      -4.0885      1.00000
    324      -4.0624      1.00000
    325      -4.0131      1.00000
    326      -4.0018      1.00000
    327      -3.9668      1.00000
    328      -3.9623      1.00000
    329      -3.9076      1.00000
    330      -3.8543      1.00000
    331      -3.8435      1.00000
    332      -3.8164      1.00000
    333      -3.7980      1.00000
    334      -3.7588      1.00000
    335      -3.7171      1.00000
    336      -3.6711      1.00000
    337      -3.6640      1.00000
    338      -3.6447      1.00000
    339      -3.5956      1.00000
    340      -3.5838      1.00000
    341      -3.5242      1.00000
    342      -3.5123      1.00000
    343      -3.4721      1.00000
    344      -3.4223      1.00000
    345      -3.3938      1.00000
    346      -3.3728      1.00000
    347      -3.3310      1.00000
    348      -3.3021      1.00000
    349      -3.2709      1.00000
    350      -3.2501      1.00000
    351      -3.2254      1.00000
    352      -3.1939      1.00000
    353      -3.1645      1.00000
    354      -3.1205      1.00000
    355      -3.0943      1.00000
    356      -3.0854      1.00000
    357      -3.0499      1.00000
    358      -2.9739      1.00000
    359      -2.9413      1.00000
    360      -2.8935      1.00000
    361      -2.8777      1.00000
    362      -2.8594      1.00000
    363      -2.8513      1.00000
    364      -2.7656      1.00000
    365      -2.7437      1.00000
    366      -2.7123      1.00000
    367      -2.6518      1.00000
    368      -2.6308      1.00000
    369      -2.5650      1.00000
    370      -2.5339      1.00000
    371      -2.4867      1.00000
    372      -2.4714      1.00000
    373      -2.4305      1.00000
    374      -2.3758      1.00000
    375      -2.1744      1.00000
    376      -2.0861      1.00000
    377      -2.0427      1.00000
    378      -1.9430      1.00000
    379      -1.8802      1.00000
    380      -1.8277      1.00000
    381      -1.7630      1.00000
    382      -1.7609      1.00000
    383      -1.6909      1.00000
    384      -1.6482      1.00000
    385      -1.4853      1.00000
    386      -1.2052      0.70452
    387       3.1352      0.00000
    388       3.2131      0.00000
    389       3.5079      0.00000
    390       4.0279      0.00000
    391       4.3481      0.00000
    392       4.5543      0.00000
    393       4.7379      0.00000
    394       4.8058      0.00000
    395       5.0364      0.00000
    396       5.1425      0.00000
    397       5.1920      0.00000
    398       5.2774      0.00000
    399       5.3949      0.00000
    400       5.4874      0.00000
    401       5.5788      0.00000
    402       5.6220      0.00000
    403       5.6311      0.00000
    404       5.6963      0.00000
    405       5.7896      0.00000
    406       5.8209      0.00000
    407       5.8778      0.00000
    408       5.9854      0.00000
    409       6.0003      0.00000
    410       6.0302      0.00000
    411       6.0729      0.00000
    412       6.1109      0.00000
    413       6.1343      0.00000
    414       6.1820      0.00000
    415       6.2812      0.00000
    416       6.3155      0.00000
    417       6.3179      0.00000
    418       6.3812      0.00000
    419       6.4499      0.00000
    420       6.4735      0.00000
    421       6.4806      0.00000
    422       6.5751      0.00000
    423       6.6046      0.00000
    424       6.6773      0.00000
    425       6.7302      0.00000
    426       6.8117      0.00000
    427       6.8642      0.00000
    428       6.9383      0.00000
    429       6.9860      0.00000
    430       7.0143      0.00000
    431       7.0180      0.00000
    432       7.0424      0.00000
    433       7.1045      0.00000
    434       7.1170      0.00000
    435       7.1301      0.00000
    436       7.1635      0.00000
    437       7.2009      0.00000
    438       7.2179      0.00000
    439       7.2979      0.00000
    440       7.3137      0.00000
    441       7.3571      0.00000
    442       7.3933      0.00000
    443       7.4432      0.00000
    444       7.4601      0.00000
    445       7.4794      0.00000
    446       7.4956      0.00000
    447       7.5539      0.00000
    448       7.5605      0.00000
    449       7.5927      0.00000
    450       7.6255      0.00000
    451       7.6506      0.00000
    452       7.6987      0.00000
    453       7.7233      0.00000
    454       7.7415      0.00000
    455       7.7917      0.00000
    456       7.7993      0.00000
    457       7.8577      0.00000
    458       7.8773      0.00000
    459       7.9152      0.00000
    460       7.9348      0.00000
    461       8.0036      0.00000
    462       8.0328      0.00000
    463       8.0533      0.00000
    464       8.0690      0.00000
    465       8.0992      0.00000
    466       8.1217      0.00000
    467       8.1461      0.00000
    468       8.1735      0.00000
    469       8.1953      0.00000
    470       8.2214      0.00000
    471       8.2475      0.00000
    472       8.2886      0.00000
    473       8.3043      0.00000
    474       8.3396      0.00000
    475       8.4006      0.00000
    476       8.4078      0.00000
    477       8.4555      0.00000
    478       8.4724      0.00000
    479       8.4837      0.00000
    480       8.5330      0.00000
    481       8.5769      0.00000
    482       8.5975      0.00000
    483       8.6140      0.00000
    484       8.6336      0.00000
    485       8.6816      0.00000
    486       8.7284      0.00000
    487       8.7544      0.00000
    488       8.8038      0.00000
    489       8.8424      0.00000
    490       8.8589      0.00000
    491       8.8898      0.00000
    492       8.9401      0.00000
    493       8.9455      0.00000
    494       8.9580      0.00000
    495       8.9930      0.00000
    496       9.0573      0.00000
    497       9.0748      0.00000
    498       9.1306      0.00000
    499       9.1358      0.00000
    500       9.1564      0.00000
    501       9.2045      0.00000
    502       9.2206      0.00000
    503       9.2420      0.00000
    504       9.2777      0.00000
    505       9.2838      0.00000
    506       9.3375      0.00000
    507       9.3719      0.00000
    508       9.4485      0.00000
    509       9.4636      0.00000
    510       9.5144      0.00000
    511       9.5477      0.00000
    512       9.5592      0.00000
    513       9.6132      0.00000
    514       9.6465      0.00000
    515       9.6758      0.00000
    516       9.6805      0.00000
    517       9.7659      0.00000
    518       9.7799      0.00000
    519       9.8464      0.00000
    520       9.8598      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.738  16.636 -16.651  -0.007  -0.084  -0.120  -0.006  -0.073
 16.636   3.732  -6.568   0.004   0.019   0.019   0.004   0.017
-16.651  -6.568  15.587  -0.007  -0.027  -0.033  -0.006  -0.014
 -0.007   0.004  -0.007 -75.163   0.009   0.002 -65.502   0.012
 -0.084   0.019  -0.027   0.009 -75.175   0.030   0.012 -65.514
 -0.120   0.019  -0.033   0.002   0.030 -75.151  -0.003   0.032
 -0.006   0.004  -0.006 -65.502   0.012  -0.003 -57.135   0.012
 -0.073   0.017  -0.014   0.012 -65.514   0.032   0.012 -57.148
 -0.105   0.017  -0.019  -0.003   0.032 -65.491  -0.005   0.031
 -0.013  -0.003   0.011   7.383  -0.031   0.028   3.995  -0.036
 -0.072  -0.004   0.032  -0.031   7.385  -0.041  -0.036   4.001
 -0.073   0.010   0.012   0.028  -0.041   7.376   0.033  -0.049
 -0.002  -0.018   0.010  -0.070   0.009  -0.005  -0.061   0.010
  0.021   0.014  -0.007  -0.063   0.007   0.009  -0.055   0.008
 -0.010  -0.006   0.006   0.014  -0.077   0.039   0.013  -0.066
  0.052   0.012  -0.006   0.009  -0.110  -0.084   0.010  -0.095
  0.012  -0.003   0.001   0.012  -0.011  -0.107   0.012  -0.008
 -0.027   0.007   0.045   0.059   0.004   0.013   0.052   0.002
  0.021  -0.012  -0.088   0.049   0.007   0.004   0.046   0.005
  0.008  -0.001  -0.015  -0.005   0.066  -0.027  -0.006   0.059
  0.024  -0.020  -0.176   0.004   0.085   0.073   0.002   0.074
 -0.001  -0.004  -0.031  -0.003   0.012   0.073  -0.005   0.009
  0.046   0.023  -0.007  -0.038  -0.014  -0.019  -0.033  -0.015
 -0.052  -0.024   0.042  -0.029  -0.018  -0.014  -0.025  -0.019
 -0.002   0.006   0.012   0.000  -0.049   0.011  -0.002  -0.043
 -0.078  -0.033   0.090  -0.014  -0.058  -0.062  -0.015  -0.048
 -0.007   0.000   0.026  -0.001  -0.016  -0.040  -0.003  -0.015
  0.006  -0.000  -0.019  -0.008   0.035   0.016  -0.008   0.027
  0.012  -0.001  -0.036  -0.027   0.020   0.056  -0.027   0.015
  0.008  -0.001  -0.025  -0.034   0.004   0.027  -0.029  -0.000
  0.001  -0.001  -0.004  -0.015  -0.029   0.013  -0.010  -0.025
 -0.002   0.001  -0.003   0.027   0.048   0.053   0.021   0.030
  0.001   0.002  -0.006   0.030   0.055   0.036   0.025   0.041
 -0.008   0.002   0.023   0.053   0.026  -0.015   0.041   0.020
 -0.008  -0.007  -0.001   0.028  -0.112  -0.074   0.027  -0.103
 -0.019  -0.014  -0.001   0.119  -0.089  -0.157   0.106  -0.076
 -0.014  -0.008  -0.004   0.106   0.012  -0.083   0.100   0.008
 -0.001   0.001  -0.005   0.030   0.095  -0.068   0.030   0.088
  0.007  -0.005   0.011  -0.083  -0.116  -0.178  -0.077  -0.108
  0.001  -0.010   0.011  -0.118  -0.178  -0.087  -0.105  -0.161
  0.015   0.004   0.011  -0.144  -0.084   0.048  -0.138  -0.077
 pseudopotential strength for first ion, spin component:           2
-79.773  16.799 -16.773   0.016  -0.055  -0.103   0.014  -0.050
 16.799   3.729  -6.526  -0.007   0.006   0.012  -0.006   0.006
-16.773  -6.526  15.638   0.013   0.004  -0.013   0.010   0.011
  0.016  -0.007   0.013 -75.624  -0.201   0.032 -65.900  -0.169
 -0.055   0.006   0.004  -0.201 -75.828  -0.354  -0.169 -66.069
 -0.103   0.012  -0.013   0.032  -0.354 -75.827   0.028  -0.293
  0.014  -0.006   0.010 -65.900  -0.169   0.028 -57.479  -0.141
 -0.050   0.006   0.011  -0.169 -66.069  -0.293  -0.141 -57.619
 -0.091   0.011  -0.002   0.028  -0.293 -66.068   0.024  -0.243
  0.020   0.003  -0.002   7.101  -0.113   0.017   3.764  -0.104
 -0.032   0.000   0.014  -0.113   6.972  -0.226  -0.104   3.647
 -0.050   0.011  -0.000   0.017  -0.226   6.964   0.016  -0.211
  0.035  -0.006  -0.008  -0.083   0.012   0.018  -0.070   0.012
 -0.215   0.050  -0.042  -0.064   0.015   0.012  -0.057   0.014
 -0.063   0.015  -0.020   0.000  -0.061   0.055   0.003  -0.054
 -0.375   0.101  -0.106   0.012  -0.077  -0.046   0.012  -0.069
 -0.107   0.030  -0.041   0.003   0.009  -0.089   0.006   0.008
 -0.038  -0.001   0.017   0.075   0.002  -0.016   0.064   0.000
  0.216  -0.028  -0.022   0.048  -0.005   0.002   0.043  -0.006
  0.065  -0.011  -0.012   0.013   0.044  -0.047   0.010   0.041
  0.402  -0.061  -0.076   0.002   0.044   0.025   0.000   0.041
  0.113  -0.020  -0.009   0.012  -0.011   0.049   0.009  -0.009
  0.040   0.011  -0.000  -0.053  -0.013   0.016  -0.048  -0.015
 -0.202  -0.015  -0.043  -0.022   0.002  -0.013  -0.018  -0.001
 -0.059   0.000  -0.007  -0.024  -0.017   0.033  -0.025  -0.014
 -0.392  -0.030  -0.056  -0.013  -0.003   0.005  -0.015   0.001
 -0.111  -0.003  -0.011  -0.028   0.014  -0.008  -0.028   0.011
  0.006  -0.000  -0.016   0.002  -0.012  -0.008   0.001  -0.011
  0.012   0.000  -0.032   0.012  -0.006  -0.022   0.007  -0.005
  0.009   0.000  -0.026   0.009  -0.003  -0.007   0.007  -0.005
  0.002  -0.000  -0.005   0.007   0.004  -0.008   0.007   0.002
 -0.005  -0.000   0.018  -0.007  -0.012  -0.018  -0.006  -0.015
 -0.002   0.001   0.011  -0.009  -0.017  -0.008  -0.006  -0.015
 -0.011   0.000   0.034  -0.016  -0.008   0.005  -0.014  -0.007
 -0.012  -0.006  -0.001   0.024   0.066   0.039   0.018   0.056
 -0.020  -0.013  -0.003   0.038   0.039   0.152   0.023   0.033
 -0.012  -0.011  -0.004  -0.022   0.067   0.044  -0.021   0.052
 -0.002  -0.001   0.004  -0.066  -0.006  -0.039  -0.053  -0.006
  0.003   0.008  -0.011   0.044   0.192   0.107   0.037   0.153
 -0.003   0.002  -0.014   0.008   0.122   0.144   0.011   0.103
  0.012   0.013   0.002   0.089   0.043   0.009   0.074   0.037
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.004  -0.001  -0.001  -0.001   0.001   0.001   0.002  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.002
 -0.003   0.839   0.002  -0.044   0.274   0.228   0.049  -0.294  -0.244  -0.002   0.008   0.006   0.087  -0.097   0.026  -0.154
  0.004   0.002   0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000   0.000   0.002
 -0.001  -0.044   0.000   2.938   0.249  -0.085  -1.008  -0.263   0.090   0.028   0.006  -0.002   0.024  -0.036   0.064   0.038
 -0.001   0.274  -0.000   0.249   3.445   0.884  -0.263  -1.557  -0.948   0.006   0.041   0.024   0.131   0.082   0.023  -0.018
 -0.001   0.228   0.001  -0.085   0.884   3.371   0.089  -0.948  -1.472  -0.002   0.024   0.039   0.050   0.119   0.025   0.085
  0.001   0.049  -0.000  -1.008  -0.263   0.089   1.085   0.277  -0.094  -0.028  -0.007   0.003  -0.026   0.039  -0.070  -0.042
  0.001  -0.294  -0.000  -0.263  -1.557  -0.948   0.277   1.679   1.015  -0.007  -0.043  -0.026  -0.142  -0.090  -0.024   0.021
  0.002  -0.244  -0.001   0.090  -0.948  -1.472  -0.094   1.015   1.581   0.003  -0.026  -0.040  -0.054  -0.130  -0.026  -0.091
 -0.000  -0.002   0.000   0.028   0.006  -0.002  -0.028  -0.007   0.003   0.001   0.000  -0.000   0.001  -0.002   0.003   0.002
 -0.000   0.008  -0.000   0.006   0.041   0.024  -0.007  -0.043  -0.026   0.000   0.001   0.001   0.005   0.003  -0.000  -0.002
  0.000   0.006   0.000  -0.002   0.024   0.039   0.003  -0.026  -0.040  -0.000   0.001   0.001   0.001   0.004   0.001   0.001
  0.000   0.087   0.000   0.024   0.131   0.050  -0.026  -0.142  -0.054   0.001   0.005   0.001   1.939  -0.013  -0.070  -0.141
 -0.001  -0.097   0.000  -0.036   0.082   0.119   0.039  -0.090  -0.130  -0.002   0.003   0.004  -0.013   2.021  -0.015  -0.047
 -0.000   0.026   0.000   0.064   0.023   0.025  -0.070  -0.024  -0.026   0.003  -0.000   0.001  -0.070  -0.015   1.971  -0.120
 -0.002  -0.154   0.002   0.038  -0.018   0.085  -0.042   0.021  -0.091   0.002  -0.002   0.001  -0.141  -0.047  -0.120   1.745
 -0.000  -0.010   0.001   0.074   0.024  -0.092  -0.081  -0.026   0.102   0.003   0.000  -0.004  -0.081  -0.018  -0.067  -0.145
  0.000  -0.004  -0.000  -0.039  -0.040  -0.014   0.042   0.044   0.015  -0.001  -0.001  -0.000  -0.039  -0.006   0.003   0.005
 -0.001   0.024   0.000  -0.000  -0.043  -0.045   0.000   0.047   0.048   0.000  -0.001  -0.001  -0.006  -0.041   0.000   0.007
 -0.000   0.021   0.000  -0.036   0.009   0.020   0.039  -0.010  -0.022  -0.001   0.000   0.001   0.003   0.001  -0.034   0.010
 -0.002   0.097   0.000  -0.043   0.069   0.064   0.046  -0.076  -0.071  -0.001   0.002   0.002   0.004   0.008   0.009  -0.010
 -0.000   0.029   0.000  -0.038   0.041   0.078   0.040  -0.045  -0.085  -0.001   0.001   0.002   0.005   0.006   0.007   0.013
  0.000  -0.001  -0.000  -0.005  -0.005  -0.002   0.006   0.006   0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.003   0.000  -0.000  -0.006  -0.006   0.000   0.006   0.006   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.001
  0.000   0.002   0.000  -0.004   0.001   0.003   0.005  -0.001  -0.003  -0.000   0.000   0.000   0.000   0.000   0.000   0.002
  0.000   0.012   0.000  -0.005   0.008   0.008   0.006  -0.010  -0.009  -0.000   0.000   0.000   0.001   0.001   0.002   0.004
  0.000   0.004   0.000  -0.004   0.005   0.010   0.005  -0.006  -0.011  -0.000   0.000   0.000   0.001   0.000   0.000   0.003
 -0.001   0.009   0.000  -0.011  -0.008  -0.005   0.008   0.006   0.006  -0.000  -0.000  -0.000   0.003   0.001   0.001  -0.002
 -0.003   0.017   0.000  -0.034  -0.014  -0.030   0.028   0.015   0.023  -0.001  -0.000  -0.001   0.004   0.003   0.001   0.000
 -0.002   0.013   0.000  -0.006  -0.016  -0.016   0.007   0.011   0.015  -0.000  -0.000  -0.000   0.000   0.002   0.001  -0.001
 -0.000   0.008   0.000   0.015   0.013   0.033  -0.011  -0.013  -0.029   0.000   0.000   0.001   0.003  -0.001   0.005  -0.000
  0.001  -0.021  -0.000  -0.015  -0.078  -0.053   0.013   0.069   0.054  -0.000  -0.002  -0.001  -0.004  -0.004   0.002  -0.009
  0.000  -0.028  -0.000   0.010  -0.056  -0.072  -0.008   0.054   0.065   0.000  -0.001  -0.002  -0.003  -0.004  -0.003  -0.007
  0.002  -0.025  -0.000  -0.018  -0.017  -0.014   0.014   0.016   0.013  -0.000  -0.000  -0.000  -0.003   0.001  -0.003  -0.006
 -0.000   0.000   0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.001   0.001   0.000  -0.005  -0.001  -0.004   0.001   0.001   0.002  -0.000  -0.000  -0.000  -0.001  -0.001   0.000   0.000
 -0.000   0.001   0.000  -0.001  -0.004  -0.002   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.000   0.000   0.003   0.000   0.005  -0.001  -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001   0.001
  0.000  -0.001  -0.000  -0.001  -0.010  -0.004   0.001   0.005   0.004  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.002
  0.000  -0.002  -0.000   0.002  -0.005  -0.008  -0.000   0.004   0.004   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.002
  0.000  -0.001  -0.000  -0.002  -0.001  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001  -0.056   0.001   0.048  -0.031  -0.046  -0.053   0.033   0.049   0.001  -0.001  -0.002   0.078   0.010   0.059   0.115
 -0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001
  0.001   0.048  -0.000  -0.031   0.027   0.032   0.032  -0.031  -0.037  -0.002   0.001   0.001  -0.049  -0.008  -0.039  -0.066
  0.000  -0.031   0.000   0.027  -0.036  -0.038  -0.031   0.030   0.035   0.001  -0.002  -0.002   0.048   0.015   0.041   0.087
 -0.000  -0.046   0.000   0.032  -0.038  -0.049  -0.037   0.035   0.046   0.001  -0.002  -0.003   0.063   0.012   0.049   0.105
 -0.001  -0.053   0.000   0.032  -0.031  -0.037  -0.033   0.035   0.043   0.001  -0.001  -0.001   0.054   0.009   0.043   0.072
 -0.000   0.033  -0.000  -0.031   0.030   0.035   0.035  -0.023  -0.031  -0.001   0.001   0.001  -0.052  -0.017  -0.044  -0.093
  0.000   0.049  -0.000  -0.037   0.035   0.046   0.043  -0.031  -0.041  -0.001   0.001   0.002  -0.068  -0.013  -0.053  -0.113
  0.000   0.001  -0.000  -0.002   0.001   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.001  -0.002
  0.000  -0.001   0.000   0.001  -0.002  -0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001   0.003
  0.000  -0.002   0.000   0.001  -0.002  -0.003  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.002   0.000   0.002   0.004
  0.000   0.078  -0.000  -0.049   0.048   0.063   0.054  -0.052  -0.068  -0.002   0.001   0.002  -0.092  -0.018  -0.071  -0.149
  0.000   0.010  -0.000  -0.008   0.015   0.012   0.009  -0.017  -0.013  -0.000   0.001   0.000  -0.018  -0.005  -0.015  -0.032
  0.000   0.059  -0.000  -0.039   0.041   0.049   0.043  -0.044  -0.053  -0.001   0.001   0.002  -0.071  -0.015  -0.056  -0.117
  0.000   0.115  -0.001  -0.066   0.087   0.105   0.072  -0.093  -0.113  -0.002   0.003   0.004  -0.149  -0.032  -0.117  -0.248
  0.000   0.067  -0.000  -0.045   0.050   0.053   0.049  -0.054  -0.057  -0.002   0.002   0.002  -0.081  -0.017  -0.064  -0.133
  0.000  -0.007   0.000   0.005  -0.004  -0.005  -0.005   0.004   0.005   0.000  -0.000  -0.000   0.013   0.002   0.007   0.017
  0.001  -0.002   0.000   0.002  -0.001  -0.001  -0.002   0.001   0.001   0.000  -0.000  -0.000   0.002   0.004   0.002   0.006
  0.000  -0.006   0.000   0.005  -0.004  -0.004  -0.005   0.004   0.004   0.000  -0.000  -0.000   0.008   0.002   0.011   0.015
  0.002  -0.014   0.000   0.010  -0.008  -0.010  -0.011   0.008   0.010   0.000  -0.000  -0.000   0.018   0.006   0.015   0.036
  0.001  -0.007   0.000   0.005  -0.004  -0.005  -0.005   0.004   0.005   0.000  -0.000  -0.000   0.010   0.003   0.007   0.017
 -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001  -0.001   0.000   0.001  -0.000  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.000   0.001   0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001   0.001
 -0.000   0.001   0.000   0.002  -0.000   0.002   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.002
 -0.000   0.000   0.000   0.004   0.001   0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.002  -0.000  -0.001  -0.003
  0.000   0.001   0.000   0.002   0.003   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001  -0.002  -0.001
  0.000   0.000   0.000  -0.001   0.002  -0.003   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.002  -0.001
 -0.001   0.001  -0.000  -0.002   0.006   0.002   0.002   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.003  -0.006
 -0.001   0.003  -0.000  -0.004   0.003   0.007   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.004   0.000  -0.003  -0.009
 -0.001  -0.001  -0.000  -0.002  -0.000   0.002   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.003  -0.000   0.002  -0.001
 -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.001   0.001   0.003  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.001   0.004   0.002   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.003   0.003   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0063: real time      0.0063
    FORNL :  cpu time      0.3017: real time      0.3025
    STRESS:  cpu time      2.7529: real time      2.7607
    FORCOR:  cpu time      0.4336: real time      0.4346
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1019.70710  1019.70710  1019.70710
  Ewald    -715.28097  -460.97322 -3928.05061  -678.17717  -141.88266 -1726.05949
  Hartree 22434.14300 22588.63352 19588.63317  -724.38661  -168.54953 -1891.83685
  E(xc)   -4576.15148 -4576.59176 -4575.18440    -0.43516     0.40581    -0.53893
  Local  -37133.40666-37537.14591-31075.61517  1403.08422   311.70312  3637.50247
  n-local   460.11291   448.27239   435.05667     8.51690    -2.04016     4.51852
  augment  3752.22883  3752.66299  3753.12400    -0.08262    -1.11498    -6.51530
  Kinetic 14758.68457 14765.36233 14782.11311    -8.67512     1.57053   -17.06788
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03729    -0.07256    -0.21613    -0.15555     0.09213     0.00256
  in kB       0.02662    -0.05179    -0.15426    -0.11102     0.06576     0.00182
  external pressure =       -0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2244.80
      direct lattice vectors                 reciprocal lattice vectors
    13.643036410  0.299751211  0.187659385     0.072410104  0.040900622 -0.000819009
    -6.563334625 11.617146551 -0.126035696    -0.001873247  0.085025395  0.000374666
     0.190719521 -0.057456541 13.992542081    -0.000987993  0.000217319  0.071481001

  length of vectors
    13.647619181 13.343587987 13.993959735     0.083167029  0.085046853  0.071488159


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.452E+03 0.661E+02 0.111E+03   -.460E+03 -.670E+02 -.121E+03   0.824E+01 0.879E+00 0.988E+01
   -.408E+02 0.278E+03 0.243E+03   0.349E+02 -.277E+03 -.241E+03   0.593E+01 -.122E+01 -.195E+01
   -.398E+02 -.244E+03 -.137E+03   0.398E+02 0.255E+03 0.139E+03   -.362E-01 -.114E+02 -.229E+01
   -.184E+03 -.302E+03 0.136E+03   0.183E+03 0.304E+03 -.137E+03   0.892E+00 -.152E+01 0.604E+00
   -.234E+03 0.140E+03 -.107E+04   0.239E+03 -.131E+03 0.110E+04   -.559E+01 -.839E+01 -.337E+02
   -.359E+02 -.295E+03 -.219E+03   0.343E+02 0.295E+03 0.222E+03   0.156E+01 0.439E+00 -.271E+01
   -.284E+03 -.202E+03 0.266E+03   0.286E+03 0.202E+03 -.267E+03   -.179E+01 -.134E+00 0.109E+01
   -.929E+00 0.402E+03 0.354E+03   -.728E+01 -.394E+03 -.342E+03   0.821E+01 -.762E+01 -.117E+02
   0.245E+02 0.341E+03 0.218E+03   -.238E+02 -.340E+03 -.217E+03   -.742E+00 -.170E+01 -.970E+00
   -.195E+03 -.170E+03 0.632E+02   0.195E+03 0.164E+03 -.685E+02   -.559E+00 0.614E+01 0.538E+01
   0.561E+02 0.297E+03 0.147E+03   -.445E+02 -.297E+03 -.148E+03   -.115E+02 -.374E+00 0.108E+01
   -.228E+03 -.843E+02 -.258E+03   0.234E+03 0.763E+02 0.258E+03   -.632E+01 0.793E+01 -.887E-01
   0.185E+02 -.254E+03 -.134E+03   -.228E+02 0.253E+03 0.133E+03   0.432E+01 0.121E+01 0.469E+00
   0.252E+03 -.291E+02 0.273E+03   -.252E+03 0.311E+02 -.265E+03   0.667E+00 -.200E+01 -.706E+01
   -.281E+03 -.134E+03 0.178E+03   0.281E+03 0.133E+03 -.187E+03   0.486E+00 0.612E+00 0.860E+01
   0.561E+01 0.383E+03 0.306E+03   -.173E+01 -.387E+03 -.312E+03   -.389E+01 0.371E+01 0.657E+01
   -.164E+03 0.212E+02 -.318E+03   0.164E+03 -.250E+02 0.318E+03   -.491E+00 0.380E+01 -.573E-02
   -.327E+03 0.176E+03 -.263E+03   0.327E+03 -.180E+03 0.255E+03   -.429E+00 0.428E+01 0.841E+01
   0.252E+03 -.370E+02 0.298E+03   -.253E+03 0.403E+02 -.286E+03   0.747E+00 -.327E+01 -.120E+02
   0.300E+03 -.232E+03 0.179E+03   -.291E+03 0.228E+03 -.189E+03   -.899E+01 0.312E+01 0.966E+01
   -.284E+02 -.290E+03 -.244E+03   0.181E+02 0.293E+03 0.246E+03   0.104E+02 -.240E+01 -.123E+01
   0.216E+03 0.153E+03 -.144E+03   -.216E+03 -.147E+03 0.149E+03   0.270E+00 -.613E+01 -.447E+01
   -.198E+02 -.367E+03 -.320E+03   0.195E+02 0.364E+03 0.308E+03   0.325E+00 0.337E+01 0.116E+02
   0.137E+03 0.550E+02 -.871E+02   -.140E+03 -.541E+02 0.923E+02   0.291E+01 -.106E+01 -.550E+01
   0.545E+02 0.172E+03 -.915E+02   -.521E+02 -.176E+03 0.912E+02   -.248E+01 0.355E+01 0.358E+00
   -.777E+02 -.201E+03 -.111E+03   0.821E+02 0.202E+03 0.108E+03   -.456E+01 -.125E+01 0.314E+01
   0.784E+02 -.126E+03 0.116E+03   -.824E+02 0.129E+03 -.112E+03   0.424E+01 -.309E+01 -.353E+01
   0.123E+03 -.121E+03 0.207E+03   -.125E+03 0.120E+03 -.206E+03   0.254E+01 0.541E+00 -.113E+01
   -.768E+02 0.523E+02 -.125E+03   0.769E+02 -.510E+02 0.132E+03   -.702E-01 -.138E+01 -.672E+01
   -.106E+03 0.131E+03 -.114E+03   0.102E+03 -.130E+03 0.109E+03   0.426E+01 -.155E+01 0.534E+01
   -.794E+02 0.102E+03 -.107E+03   0.782E+02 -.102E+03 0.105E+03   0.122E+01 -.133E+00 0.126E+01
   0.837E+02 0.114E+03 0.101E+03   -.815E+02 -.116E+03 -.960E+02   -.230E+01 0.147E+01 -.532E+01
   -.115E+03 -.715E+02 0.897E+02   0.112E+03 0.756E+02 -.874E+02   0.324E+01 -.431E+01 -.242E+01
   -.959E+02 -.484E+01 0.104E+03   0.973E+02 0.274E+01 -.103E+03   -.144E+01 0.221E+01 -.160E+01
   0.134E+03 -.806E+01 -.930E+02   -.129E+03 0.282E+01 0.919E+02   -.576E+01 0.547E+01 0.117E+01
   0.610E+02 -.682E+02 0.910E+02   -.595E+02 0.682E+02 -.973E+02   -.147E+01 0.473E-01 0.655E+01
   0.903E+02 0.992E+02 -.469E+02   -.883E+02 -.949E+02 0.484E+02   -.211E+01 -.452E+01 -.151E+01
   -.139E+03 0.225E+03 -.120E+03   0.178E+03 -.224E+03 0.121E+03   -.392E+02 -.125E+01 -.412E+00
   -.221E+03 0.217E+03 -.896E+02   0.240E+03 -.234E+03 0.852E+02   -.190E+02 0.173E+02 0.436E+01
   0.105E+03 -.127E+03 -.331E+03   -.887E+02 0.137E+03 0.359E+03   -.161E+02 -.962E+01 -.272E+02
   -.625E+02 -.240E+03 0.352E+03   0.785E+02 0.245E+03 -.376E+03   -.161E+02 -.452E+01 0.244E+02
   0.271E+03 -.422E+02 0.348E+03   -.286E+03 0.621E+02 -.374E+03   0.152E+02 -.200E+02 0.267E+02
   -.326E+02 -.324E+02 -.270E+03   0.577E+02 0.456E+02 0.284E+03   -.251E+02 -.133E+02 -.139E+02
   -.787E+02 -.995E+02 0.277E+03   0.998E+02 0.802E+02 -.293E+03   -.212E+02 0.193E+02 0.165E+02
   0.713E+02 -.175E+03 -.166E+03   -.430E+02 0.195E+03 0.167E+03   -.284E+02 -.198E+02 -.655E+00
   0.250E+03 -.222E+03 0.128E+03   -.270E+03 0.240E+03 -.127E+03   0.199E+02 -.184E+02 -.143E+01
   0.150E+03 -.161E+03 0.104E+03   -.164E+03 0.182E+03 -.995E+02   0.143E+02 -.212E+02 -.480E+01
   -.312E+03 -.115E+03 -.258E+03   0.319E+03 0.882E+02 0.259E+03   -.767E+01 0.268E+02 -.827E+00
   -.101E+03 -.755E+02 0.431E+03   0.125E+03 0.659E+02 -.448E+03   -.242E+02 0.964E+01 0.168E+02
   0.769E+02 0.835E+02 -.339E+03   -.960E+02 -.655E+02 0.360E+03   0.192E+02 -.181E+02 -.218E+02
   -.605E+02 0.114E+03 0.264E+03   0.367E+02 -.129E+03 -.281E+03   0.238E+02 0.147E+02 0.169E+02
   0.694E+02 0.126E+03 -.402E+03   -.888E+02 -.113E+03 0.431E+03   0.195E+02 -.121E+02 -.298E+02
   -.595E+02 0.132E+03 0.217E+03   0.383E+02 -.140E+03 -.227E+03   0.212E+02 0.841E+01 0.982E+01
   0.107E+03 0.125E+03 -.316E+03   -.127E+03 -.110E+03 0.337E+03   0.200E+02 -.151E+02 -.214E+02
   0.960E+02 0.131E+03 0.459E+03   -.101E+03 -.140E+03 -.483E+03   0.512E+01 0.923E+01 0.241E+02
   -.129E+03 -.515E+02 -.189E+03   0.124E+03 0.481E+02 0.209E+03   0.416E+01 0.347E+01 -.200E+02
   -.589E+02 -.111E+03 -.166E+03   0.537E+02 0.110E+03 0.177E+03   0.521E+01 0.140E+01 -.111E+02
   0.368E+03 0.101E+03 0.173E+03   -.393E+03 -.129E+03 -.181E+03   0.246E+02 0.290E+02 0.720E+01
   -.663E+02 0.485E+03 0.267E+02   0.829E+02 -.513E+03 -.195E+02   -.166E+02 0.283E+02 -.724E+01
   -.341E+03 -.230E+03 -.553E+02   0.348E+03 0.242E+03 0.718E+02   -.721E+01 -.126E+02 -.165E+02
   0.282E+03 0.149E+03 0.175E+03   -.300E+03 -.178E+03 -.184E+03   0.185E+02 0.297E+02 0.925E+01
   -.173E+03 0.295E+03 0.414E+02   0.207E+03 -.309E+03 -.387E+02   -.345E+02 0.136E+02 -.273E+01
   0.331E+03 -.197E+03 -.132E+03   -.352E+03 0.188E+03 0.161E+03   0.205E+02 0.880E+01 -.292E+02
   -.610E+02 0.408E+03 -.549E+02   0.830E+02 -.424E+03 0.731E+02   -.221E+02 0.162E+02 -.183E+02
   0.517E+02 -.416E+03 0.916E+02   -.733E+02 0.430E+03 -.117E+03   0.217E+02 -.141E+02 0.250E+02
   -.349E+03 0.142E+03 0.484E+02   0.375E+03 -.133E+03 -.694E+02   -.264E+02 -.932E+01 0.210E+02
   0.917E+02 -.416E+03 0.138E+03   -.113E+03 0.435E+03 -.164E+03   0.219E+02 -.185E+02 0.268E+02
   0.911E+02 -.363E+03 0.209E+02   -.119E+03 0.381E+03 -.355E+02   0.283E+02 -.184E+02 0.146E+02
   -.321E+03 -.316E+03 -.245E+03   0.334E+03 0.333E+03 0.262E+03   -.130E+02 -.169E+02 -.171E+02
   -.367E+03 0.260E+02 -.753E+02   0.393E+03 -.454E+01 0.678E+02   -.257E+02 -.215E+02 0.749E+01
   0.309E+03 0.242E+03 -.237E+02   -.292E+03 -.269E+03 0.379E+01   -.167E+02 0.274E+02 0.200E+02
   0.112E+03 0.184E+03 0.163E+03   -.112E+03 -.188E+03 -.175E+03   0.498E+00 0.426E+01 0.116E+02
   0.913E+02 0.190E+03 0.213E+03   -.115E+03 -.180E+03 -.214E+03   0.241E+02 -.995E+01 0.143E+01
   -.921E+02 -.273E+03 -.257E+03   0.102E+03 0.284E+03 0.268E+03   -.971E+01 -.110E+02 -.109E+02
   -.731E+02 -.347E+03 -.379E+03   0.745E+02 0.364E+03 0.397E+03   -.142E+01 -.169E+02 -.179E+02
   0.241E+03 0.176E+03 -.295E+03   -.271E+03 -.161E+03 0.315E+03   0.305E+02 -.158E+02 -.198E+02
   -.100E+03 0.238E+03 0.362E+03   0.918E+02 -.254E+03 -.393E+03   0.844E+01 0.160E+02 0.314E+02
   -.158E+03 -.296E+03 0.366E+03   0.175E+03 0.298E+03 -.396E+03   -.165E+02 -.219E+01 0.299E+02
   0.115E+03 0.360E+03 -.315E+03   -.135E+03 -.363E+03 0.332E+03   0.200E+02 0.261E+01 -.167E+02
   0.722E+02 0.388E+03 0.254E+03   -.747E+02 -.407E+03 -.263E+03   0.249E+01 0.187E+02 0.924E+01
   0.170E+03 0.971E+02 -.272E+03   -.186E+03 -.106E+03 0.305E+03   0.155E+02 0.917E+01 -.329E+02
   -.987E+02 -.836E+02 0.363E+03   0.117E+03 0.604E+02 -.389E+03   -.181E+02 0.232E+02 0.263E+02
   -.364E+03 -.979E+02 0.466E+03   0.383E+03 0.980E+02 -.491E+03   -.194E+02 -.622E-01 0.252E+02
   -.114E+02 -.288E+03 -.388E+03   0.350E+02 0.303E+03 0.415E+03   -.237E+02 -.144E+02 -.272E+02
   0.979E+02 0.370E+03 0.386E+03   -.108E+03 -.386E+03 -.403E+03   0.965E+01 0.161E+02 0.163E+02
   0.150E+03 -.408E+02 0.333E+03   -.140E+03 0.625E+02 -.351E+03   -.107E+02 -.218E+02 0.175E+02
   -.132E+03 -.133E+02 -.392E+03   0.125E+03 -.729E+01 0.416E+03   0.737E+01 0.207E+02 -.238E+02
   0.275E+03 -.152E+03 0.332E+03   -.274E+03 0.179E+03 -.341E+03   -.122E+01 -.267E+02 0.970E+01
   0.880E+02 0.555E+02 0.308E+03   -.703E+02 -.359E+02 -.323E+03   -.178E+02 -.196E+02 0.148E+02
   -.110E+03 -.249E+02 -.337E+03   0.971E+02 0.559E+01 0.357E+03   0.127E+02 0.194E+02 -.191E+02
   -.256E+03 0.113E+03 -.297E+03   0.255E+03 -.139E+03 0.312E+03   0.127E+01 0.265E+02 -.146E+02
   0.329E+03 -.347E+03 0.133E+03   -.349E+03 0.364E+03 -.142E+03   0.192E+02 -.174E+02 0.908E+01
   0.214E+03 -.399E+03 0.605E+02   -.223E+03 0.421E+03 -.635E+02   0.947E+01 -.219E+02 0.302E+01
   0.755E+02 0.162E+03 -.178E+03   -.674E+02 -.161E+03 0.174E+03   -.815E+01 -.165E+01 0.437E+01
   -.186E+03 -.365E+02 -.232E+03   0.188E+03 0.350E+02 0.227E+03   -.226E+01 0.148E+01 0.476E+01
   0.632E+02 0.325E+03 0.416E+01   -.729E+02 -.314E+03 -.272E+02   0.973E+01 -.111E+02 0.231E+02
   0.295E+03 0.212E+03 -.847E+02   -.317E+03 -.228E+03 0.645E+02   0.216E+02 0.155E+02 0.202E+02
   -.348E+03 -.277E+02 -.611E+02   0.368E+03 0.328E+02 0.372E+02   -.196E+02 -.518E+01 0.240E+02
   -.378E+03 -.366E+02 -.206E+02   0.396E+03 0.495E+02 -.835E+01   -.177E+02 -.130E+02 0.290E+02
   0.104E+03 -.338E+03 -.318E+02   -.115E+03 0.347E+03 0.539E+01   0.112E+02 -.979E+01 0.264E+02
   0.341E+03 0.184E+01 0.437E+02   -.361E+03 -.116E+02 -.170E+02   0.196E+02 0.984E+01 -.267E+02
   -.939E+01 0.119E+03 0.139E+02   0.501E+01 -.117E+03 0.132E+02   0.440E+01 -.202E+01 -.272E+02
   0.645E+03 -.215E+02 0.119E+03   -.681E+03 0.139E+02 -.951E+02   0.361E+02 0.759E+01 -.240E+02
   0.300E+03 0.473E+02 0.980E+01   -.328E+03 -.599E+02 -.130E+02   0.283E+02 0.127E+02 0.325E+01
   -.331E+03 0.342E+03 -.105E+03   0.348E+03 -.358E+03 0.113E+03   -.172E+02 0.154E+02 -.871E+01
   -.225E+03 0.509E+03 -.341E+02   0.237E+03 -.534E+03 0.383E+02   -.112E+02 0.256E+02 -.420E+01
   -.213E+03 -.208E+03 0.635E+02   0.226E+03 0.210E+03 -.379E+02   -.129E+02 -.226E+01 -.257E+02
   -.239E+03 -.180E+03 0.998E+02   0.256E+03 0.191E+03 -.782E+02   -.178E+02 -.113E+02 -.217E+02
   0.108E+02 -.398E+02 -.944E+02   -.203E+02 0.273E+02 0.980E+02   0.951E+01 0.125E+02 -.363E+01
 -----------------------------------------------------------------------------------------------
   -.200E+02 -.808E+01 -.179E+02   -.504E-12 -.107E-12 0.313E-12   0.203E+02 0.732E+01 0.175E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.31820      4.00214      5.38233        -0.018970     -0.007702     -0.000825
     -1.12202      5.13415      7.59940        -0.005942     -0.006206     -0.000971
     12.04683      3.00571      1.46881        -0.013244     -0.001064     -0.018306
      3.26535      7.74436      7.91906         0.014944     -0.010627      0.018071
      4.58815      3.98238      8.22015         0.001906     -0.007606      0.009093
     -1.13751     10.33827     10.68395        -0.053539      0.022643     -0.030579
      8.46030      6.74414      3.19622        -0.022851      0.014805     -0.025953
      8.35511      1.60996      3.29309         0.000318     -0.005170     -0.012940
      8.71620      9.10688     12.79800        -0.013974     -0.007876      0.003530
     -3.53459     11.39843     12.58461         0.032633      0.011043     -0.002143
      5.62424      8.84130     12.66561         0.001788     -0.017757     -0.000594
     -5.08887      9.09850      1.66099        -0.000445      0.005567      0.004634
      1.57124      2.89966      1.30071         0.005905     -0.007793     -0.004063
     12.30659      2.85453     12.46424        -0.006021     -0.000821     -0.002579
      9.86449      4.26962      3.37689         0.006431      0.006930     -0.012451
      5.27631      1.70291      3.17531        -0.013717      0.014310     -0.000047
      1.65289      5.13134     10.99629        -0.010410     -0.020864     -0.008170
      8.72069      1.36687      6.21913         0.004340      0.000521     -0.000649
     -1.08417     10.46515      7.63959         0.014628      0.014083      0.006335
      5.47863      6.81538      3.27143         0.007070     -0.012697     -0.006728
      1.87517     10.50159     10.94614         0.023443     -0.003348     -0.001228
     -2.60638      7.80695     10.57848        -0.007398     -0.005567     -0.008980
      8.66421      6.57821      6.35604         0.015506      0.000272      0.009893
     -1.37014      5.04968     10.75023         0.051850     -0.083241     -0.008251
      5.57800      1.59100      6.41176         0.008548      0.002813      0.009710
      5.70000      6.44153      6.52687         0.000372      0.003937      0.030509
     -2.65317      7.72764      7.42654         0.008716     -0.000640     -0.037321
      3.61912      4.32210      2.79977        -0.016773      0.008893     -0.007567
      3.25262      7.74065     11.11490        -0.010117     -0.023683     -0.005176
     10.25340      4.11204      6.47733         0.015475     -0.009407     -0.004138
      2.97258      0.26377      1.83411        -0.006822      0.003591      0.019636
      1.80849      5.23964      7.76794        -0.002742      0.001268      0.024824
      2.06150     10.40376      7.76057         0.014028      0.023028      0.005968
      1.87040      2.45780     12.18676        -0.034356      0.028220     -0.005796
      5.33541      9.38044      1.72743         0.010353     -0.003053      0.009657
      4.29236     11.65914     12.32387         0.006836      0.096796     -0.007914
     10.64540      0.40868      1.46586         0.013842      0.013596     -0.004246
     11.89901      1.25182      1.44630        -0.010072     -0.010705     -0.003783
     -1.14512      8.71336     10.46883         0.001884     -0.016148     -0.009954
     -0.01780      5.26000     11.43275        -0.012572     -0.001117     -0.003516
     -1.61132      6.56748      7.03355         0.000655      0.003122     -0.004746
      2.14467      6.70173      7.31275         0.015783      0.013008     -0.004465
      7.05883      1.81522      6.66489        -0.013152      0.006869      0.000936
      5.11039     10.42448     12.06965         0.016653     -0.022232     -0.010555
      6.76508      9.83370      1.76541        -0.005161      0.001069      0.002132
     -4.98124     10.44003     12.65496        -0.009688     -0.008118      0.012192
      8.51661      3.17812      3.49536        -0.010301      0.004094      0.004128
      5.38954      4.90598      6.77252         0.000130     -0.000524     -0.005108
      4.70274      3.24922      2.54888         0.006188     -0.003689      0.006879
      2.45589      8.94683     11.53804        -0.012060      0.002670      0.014382
      0.63824     10.09575      7.35194        -0.002362     -0.009885     -0.011354
      9.34386      5.13948      7.15605         0.002047      0.013257      0.004392
      0.35609      2.33190     12.00387         0.028163     -0.015198     -0.017509
      2.08877      1.47847      2.14769         0.000340     -0.006102     -0.000799
      6.97689      6.54238      2.54942        -0.013273     -0.000717      0.007824
     11.11714      3.36823      2.66568        -0.017963      0.000244     -0.001774
     -2.25431     10.72076     11.73473        -0.010047     -0.004256      0.002868
     -1.90303      3.65856     11.02374         0.006513      0.033731     -0.016747
     -1.98859      3.89138      7.04740         0.013033      0.005133     -0.008605
      4.71208      7.23887      7.43381         0.007793     -0.000205      0.011789
      5.14821      0.15426      6.58770         0.011246      0.003507     -0.003593
      4.67257      7.76909     11.62005         0.004434      0.000553      0.012504
      4.91859      8.44273      2.84064        -0.000146      0.011073      0.001937
      4.23024      0.39801      2.71432        -0.003535      0.005601      0.010608
     -3.85538      7.57457      6.51236         0.003048      0.000018     -0.015269
      2.37118      3.61456     11.30084        -0.012131     -0.015798     -0.007368
      2.51403      4.29798      1.76779         0.004170     -0.001740     -0.001565
      2.97167     11.69077     11.60592        -0.007334     -0.009777      0.000054
      8.83707      8.30425      3.12415        -0.010365     -0.008779      0.007303
      2.63348     11.63191      7.10370        -0.003419     -0.002992      0.010754
      2.91571      4.29324      7.30750         0.003232     -0.000598     -0.001056
     -3.95550      8.29490     11.45468         0.006335     -0.000780     -0.009047
      9.41642      1.01231      2.08262        -0.002883      0.004061      0.003558
     -0.08601      3.05227      1.54291         0.001701      0.004106      0.020845
      0.28101     10.84283     11.25483         0.016488      0.006260      0.019599
     -2.33188      6.12904     11.11028        -0.036639      0.051635      0.002914
      0.45052      4.89865      7.10102         0.012982      0.006301     -0.008800
      2.94893      9.17770      7.26507         0.019486     -0.000575     -0.004559
      4.77885      2.50049      7.40445         0.003200     -0.005535      0.002712
      7.24760      8.50573     12.51113         0.005775      0.004678     -0.003061
      4.39957     10.67980      2.05774        -0.000858      0.007394      0.006140
      2.58229      1.20486     11.75855         0.014042     -0.026394     -0.000495
      9.55866      5.75315      2.58202        -0.004112     -0.009526     -0.005915
      7.05032      6.79854      7.08053        -0.002249     -0.008909      0.003782
      6.87823      1.24098      2.82257         0.007647     -0.002514     -0.001309
     -1.94108      9.02589      7.12351        -0.001229     -0.008723     -0.009992
      2.57494      6.46780     11.56590         0.012071      0.012403      0.010843
      4.25596      5.70598      2.76735        -0.011387      0.007268      0.010198
     11.63552      1.27976     12.15949        -0.041671     -0.051598      0.006699
     -4.33009     10.61535      2.09099         0.006475     -0.002106      0.000568
      9.75352      2.69897      6.70808         0.007446      0.012013     -0.002242
     11.76031      3.35835     13.99215         0.015025      0.005463      0.013964
     -1.37718     11.01121      9.20962         0.015945     -0.009590      0.002754
     -1.09330      5.12252      9.19669         0.006204     -0.001382     -0.006580
      3.28494      7.71617      9.52363        -0.004783      0.000540      0.007768
      5.16805      2.11972      5.00153         0.000703      0.006104      0.005209
      4.86868      8.89853      0.36109         0.002353      0.002139     -0.001358
      3.35820      0.27139      0.35650         0.010078      0.000038     -0.007284
     10.53299      4.46458      5.04835        -0.002406      0.001793     -0.007052
      5.38868      6.74356      5.08772        -0.001300      0.006959     -0.001953
     -3.05541      7.51777      8.85905        -0.005052      0.004538      0.018540
      1.66999      5.26229      9.25217         0.002266      0.010394     -0.015633
      2.97722      4.04786      4.17935        -0.007941     -0.003286      0.009439
      3.84934     11.60629     13.87369         0.002455     -0.005975      0.006603
     -4.62790      8.48641      0.11796        -0.000559     -0.009015     -0.000551
      8.81618      0.81753      4.61201        -0.000898      0.000499      0.010029
      2.27915     10.45392      9.24682        -0.007286     -0.004477      0.012404
      2.19984      2.80280     13.62217        -0.024095      0.003074     -0.010319
      8.28649      6.29205      4.75629        -0.006669     -0.009838      0.004423
 -----------------------------------------------------------------------------------
    total drift:                                0.271574     -0.757275     -0.371009


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1000.95450943 eV

  energy  without entropy=    -1000.93009354  energy(sigma->0) =    -1000.94230149
 
 d Force = 0.2131628E-03[-0.322E-03, 0.748E-03]  d Energy = 0.7800279E-04 0.135E-03
 d Force = 0.1786578E+01[ 0.178E+01, 0.179E+01]  d Ewald  = 0.1845624E+01-0.590E-01


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


    POTLOK:  cpu time      2.2403: real time      2.2467


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


 stress matrix after NEB project (eV)
      0.03729     -0.15494      0.00256
     -0.15555     -0.07256      0.09360
      0.00407      0.09213     -0.21613
  FORCES: max atom, RMS     0.098415    0.024717
  FORCE total and by dimension    0.258051    0.096796
  Stress total and by dimension    0.344735    0.216126
 Conjugate gradient step on ions:
 trial-energy change:   -0.000078  1 .order   -0.000220   -0.000764    0.000324
  (g-gl).g = 0.707E-03      g.g   = 0.867E-03  gl.gl    = 0.348E-02
 g(Force)  = 0.846E-03   g(Stress)= 0.206E-04 ortho     = 0.160E-03
 gamma     =   0.20354
 trial     =   0.84884
 opt step  =   0.43004  (harmonic =   0.59585) maximal distance =0.00057302
 next E    = -1000.954606   (d E  =  -0.00017)


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


    WAVPRE:  cpu time      0.0160: real time      0.0162
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      42657.66 KBytes
  max/ min on nodes  :       1663.80        922.43

    ORTHCH:  cpu time      0.1785: real time      0.1789
    POTLOK:  cpu time      2.1822: real time      2.1881
    EDDIAG:  cpu time      0.5167: real time      0.5181
     LOOP+:  cpu time    174.8087: real time    175.3087


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      2.7083: real time      2.7158
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7159: real time      2.7235

 eigenvalue-minimisations  :  2870
 total energy-change (2. order) : 0.2878847E-03  (-0.7558959E-02)
 number of electron     770.9999822 magnetization      -0.4090396
 augmentation part      163.9600973 magnetization      -0.3641550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.47395825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69188557
  PAW double counting   =     84633.76456114   -92069.07563825
  entropy T*S    EENTRO =        -0.02451023
  eigenvalues    EBANDS =    -21653.78383098
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95422158 eV

  energy without entropy =    -1000.92971135  energy(sigma->0) =    -1000.94196647


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




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


    TRIAL :  cpu time      3.2443: real time      3.2534
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.2458: real time      3.2552

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.4276375E-03  (-0.4276365E-03)
 number of electron     770.9999822 magnetization      -0.4090396
 augmentation part      163.9600973 magnetization      -0.3641550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.47395825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69188557
  PAW double counting   =     84633.76456114   -92069.07563825
  entropy T*S    EENTRO =        -0.02451018
  eigenvalues    EBANDS =    -21653.78425867
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95464922 eV

  energy without entropy =    -1000.93013904  energy(sigma->0) =    -1000.94239413


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




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


    TRIAL :  cpu time      3.4669: real time      3.4751
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.4687: real time      3.4770

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.2697042E-04  (-0.2697179E-04)
 number of electron     770.9999822 magnetization      -0.4090396
 augmentation part      163.9600973 magnetization      -0.3641550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.47395825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69188557
  PAW double counting   =     84633.76456114   -92069.07563825
  entropy T*S    EENTRO =        -0.02451018
  eigenvalues    EBANDS =    -21653.78428565
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95467619 eV

  energy without entropy =    -1000.93016601  energy(sigma->0) =    -1000.94242110


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




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


    TRIAL :  cpu time      3.3155: real time      3.3233
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3169: real time      3.3253

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.2138491E-05  (-0.2138573E-05)
 number of electron     770.9999822 magnetization      -0.4090396
 augmentation part      163.9600973 magnetization      -0.3641550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.47395825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69188557
  PAW double counting   =     84633.76456114   -92069.07563825
  entropy T*S    EENTRO =        -0.02451018
  eigenvalues    EBANDS =    -21653.78428778
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95467833 eV

  energy without entropy =    -1000.93016815  energy(sigma->0) =    -1000.94242324


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




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


    TRIAL :  cpu time      3.1089: real time      3.1163
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1398: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      3.2503: real time      3.2581

 eigenvalue-minimisations  :  3470
 total energy-change (2. order) :-0.4028698E-06  (-0.4026468E-06)
 number of electron     770.9999817 magnetization      -0.4040442
 augmentation part      163.9620840 magnetization      -0.3624168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.47395825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69188557
  PAW double counting   =     84633.76456114   -92069.07563825
  entropy T*S    EENTRO =        -0.02451018
  eigenvalues    EBANDS =    -21653.78428819
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95467873 eV

  energy without entropy =    -1000.93016855  energy(sigma->0) =    -1000.94242364


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




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


    POTLOK:  cpu time      0.4289: real time      0.4299
    SETDIJ:  cpu time      1.7586: real time      1.7628
    TRIAL :  cpu time      1.9295: real time      1.9346
    CORREC:  cpu time      3.0974: real time      3.1060
    CHARGE:  cpu time      0.1571: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time      7.3723: real time      7.3921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1586295E-03  (-0.4038109E-04)
 number of electron     770.9999817 magnetization      -0.4068095
 augmentation part      163.9608211 magnetization      -0.3633337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.65831232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66764029
  PAW double counting   =     84636.61576655   -92072.06226864
  entropy T*S    EENTRO =        -0.02445814
  eigenvalues    EBANDS =    -21653.44010522
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95452010 eV

  energy without entropy =    -1000.93006196  energy(sigma->0) =    -1000.94229103


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




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


    POTLOK:  cpu time      0.4457: real time      0.4468
    SETDIJ:  cpu time      1.7656: real time      1.7704
    TRIAL :  cpu time      1.9247: real time      1.9303
    CORREC:  cpu time      3.0832: real time      3.0919
    CHARGE:  cpu time      0.1397: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.3600: real time      7.3807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4132617E-04  (-0.2023388E-04)
 number of electron     770.9999817 magnetization      -0.4091846
 augmentation part      163.9615142 magnetization      -0.3641794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.22792749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65895102
  PAW double counting   =     84636.06548876   -92071.39628608
  entropy T*S    EENTRO =        -0.02441314
  eigenvalues    EBANDS =    -21653.97759891
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95456143 eV

  energy without entropy =    -1000.93014829  energy(sigma->0) =    -1000.94235486


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4293: real time      0.4306
    SETDIJ:  cpu time      1.8011: real time      1.8060
    TRIAL :  cpu time      1.9643: real time      1.9697
    CORREC:  cpu time      3.1289: real time      3.1378
    CHARGE:  cpu time      0.1487: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      7.4735: real time      7.4945

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2165891E-04  (-0.2264939E-04)
 number of electron     770.9999817 magnetization      -0.4080702
 augmentation part      163.9612008 magnetization      -0.3639138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.19073412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66527946
  PAW double counting   =     84635.83892141   -92071.24727976
  entropy T*S    EENTRO =        -0.02443429
  eigenvalues    EBANDS =    -21653.94362635
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95458308 eV

  energy without entropy =    -1000.93014880  energy(sigma->0) =    -1000.94236594


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4287: real time      0.4297
    SETDIJ:  cpu time      1.7755: real time      1.7803
    TRIAL :  cpu time      1.9103: real time      1.9158
    CORREC:  cpu time      3.1386: real time      3.1473
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.3935: real time      7.4143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2560946E-04  (-0.7366007E-05)
 number of electron     770.9999817 magnetization      -0.4076152
 augmentation part      163.9617141 magnetization      -0.3637124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.28764328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67008013
  PAW double counting   =     84635.53757011   -92070.88422064
  entropy T*S    EENTRO =        -0.02444291
  eigenvalues    EBANDS =    -21653.91323015
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95460869 eV

  energy without entropy =    -1000.93016579  energy(sigma->0) =    -1000.94238724


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4280: real time      0.4294
    SETDIJ:  cpu time      1.7447: real time      1.7492
    TRIAL :  cpu time      1.9278: real time      1.9334
    CORREC:  cpu time      3.1416: real time      3.1505
    CHARGE:  cpu time      0.1400: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.3834: real time      7.4044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7761351E-05  (-0.4457077E-05)
 number of electron     770.9999817 magnetization      -0.4081656
 augmentation part      163.9617102 magnetization      -0.3638212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.40047894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67489186
  PAW double counting   =     84635.53899230   -92070.91945236
  entropy T*S    EENTRO =        -0.02443248
  eigenvalues    EBANDS =    -21653.77139583
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95461646 eV

  energy without entropy =    -1000.93018397  energy(sigma->0) =    -1000.94240021


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4304: real time      0.4314
    SETDIJ:  cpu time      1.8001: real time      1.8050
    TRIAL :  cpu time      1.9214: real time      1.9270
    CORREC:  cpu time      3.0895: real time      3.0980
    CHARGE:  cpu time      0.1421: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.3848: real time      7.4054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4323752E-05  (-0.1152026E-05)
 number of electron     770.9999817 magnetization      -0.4081065
 augmentation part      163.9617829 magnetization      -0.3638009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.32815681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67494752
  PAW double counting   =     84635.36229404   -92070.72854129
  entropy T*S    EENTRO =        -0.02443360
  eigenvalues    EBANDS =    -21653.85800118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462078 eV

  energy without entropy =    -1000.93018718  energy(sigma->0) =    -1000.94240398


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4295: real time      0.4307
    SETDIJ:  cpu time      1.7755: real time      1.7801
    TRIAL :  cpu time      1.9440: real time      1.9497
    CORREC:  cpu time      3.1870: real time      3.1958
    CHARGE:  cpu time      0.1400: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.4773: real time      7.4984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5741604E-06  (-0.4672320E-06)
 number of electron     770.9999817 magnetization      -0.4080277
 augmentation part      163.9617908 magnetization      -0.3637873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.33895923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67534158
  PAW double counting   =     84635.36305365   -92070.73369502
  entropy T*S    EENTRO =        -0.02443510
  eigenvalues    EBANDS =    -21653.84319814
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462135 eV

  energy without entropy =    -1000.93018626  energy(sigma->0) =    -1000.94240381


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4428: real time      0.4438
    SETDIJ:  cpu time      1.8049: real time      1.8098
    TRIAL :  cpu time      1.9177: real time      1.9234
    CORREC:  cpu time      3.1516: real time      3.1603
    CHARGE:  cpu time      0.1411: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.4592: real time      7.4804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297303E-06  (-0.2303043E-06)
 number of electron     770.9999817 magnetization      -0.4080396
 augmentation part      163.9617710 magnetization      -0.3637972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.34748584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67537518
  PAW double counting   =     84635.37986776   -92070.75218385
  entropy T*S    EENTRO =        -0.02443487
  eigenvalues    EBANDS =    -21653.83302905
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462148 eV

  energy without entropy =    -1000.93018661  energy(sigma->0) =    -1000.94240405


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4299: real time      0.4309
    SETDIJ:  cpu time      1.7468: real time      1.7516
    TRIAL :  cpu time      1.9333: real time      1.9390
    CORREC:  cpu time      3.1264: real time      3.1351
    CHARGE:  cpu time      0.1407: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.3781: real time      7.3990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6832124E-07  (-0.1859346E-06)
 number of electron     770.9999817 magnetization      -0.4080349
 augmentation part      163.9617655 magnetization      -0.3637994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.34348531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67522374
  PAW double counting   =     84635.37943464   -92070.75067431
  entropy T*S    EENTRO =        -0.02443496
  eigenvalues    EBANDS =    -21653.83795472
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462142 eV

  energy without entropy =    -1000.93018646  energy(sigma->0) =    -1000.94240394


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4356: real time      0.4370
    SETDIJ:  cpu time      1.7872: real time      1.7921
    TRIAL :  cpu time      1.9257: real time      1.9313
    CORREC:  cpu time      3.1150: real time      3.1237
    CHARGE:  cpu time      0.1404: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.4049: real time      7.4260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6897608E-07  (-0.1703867E-06)
 number of electron     770.9999817 magnetization      -0.4080352
 augmentation part      163.9617587 magnetization      -0.3638021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.34320655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67519137
  PAW double counting   =     84635.38203606   -92070.75340383
  entropy T*S    EENTRO =        -0.02443495
  eigenvalues    EBANDS =    -21653.83807285
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462135 eV

  energy without entropy =    -1000.93018639  energy(sigma->0) =    -1000.94240387


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4315: real time      0.4326
    SETDIJ:  cpu time      1.8763: real time      1.8814
    TRIAL :  cpu time      1.9632: real time      1.9689
    CORREC:  cpu time      3.1327: real time      3.1415
    CHARGE:  cpu time      0.1404: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.5453: real time      7.5664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4429603E-07  (-0.1593874E-06)
 number of electron     770.9999817 magnetization      -0.4080351
 augmentation part      163.9617526 magnetization      -0.3638040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.34230174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67515787
  PAW double counting   =     84635.38323738   -92070.75456280
  entropy T*S    EENTRO =        -0.02443496
  eigenvalues    EBANDS =    -21653.83898648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462130 eV

  energy without entropy =    -1000.93018635  energy(sigma->0) =    -1000.94240382


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4285: real time      0.4300
    SETDIJ:  cpu time      1.7527: real time      1.7575
    TRIAL :  cpu time      1.9156: real time      1.9209
    CORREC:  cpu time      3.0991: real time      3.1080
    CHARGE:  cpu time      0.1412: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.3382: real time      7.3593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2290471E-07  (-0.1519402E-06)
 number of electron     770.9999817 magnetization      -0.4080348
 augmentation part      163.9617467 magnetization      -0.3638053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.34156719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67513640
  PAW double counting   =     84635.38409528   -92070.75539218
  entropy T*S    EENTRO =        -0.02443496
  eigenvalues    EBANDS =    -21653.83972805
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462128 eV

  energy without entropy =    -1000.93018632  energy(sigma->0) =    -1000.94240380


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4317: real time      0.4327
    SETDIJ:  cpu time      1.7464: real time      1.7512
    TRIAL :  cpu time      1.9379: real time      1.9437
    CORREC:  cpu time      3.1357: real time      3.1443
    CHARGE:  cpu time      0.1406: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      7.3932: real time      7.4141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1266017E-08  (-0.1456001E-06)
 number of electron     770.9999817 magnetization      -0.4080343
 augmentation part      163.9617408 magnetization      -0.3638062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.34090757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67512197
  PAW double counting   =     84635.38460831   -92070.75585360
  entropy T*S    EENTRO =        -0.02443497
  eigenvalues    EBANDS =    -21653.84042484
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462128 eV

  energy without entropy =    -1000.93018631  energy(sigma->0) =    -1000.94240379


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




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4336: real time      0.4350
    SETDIJ:  cpu time      1.7788: real time      1.7833
    TRIAL :  cpu time      1.9757: real time      1.9813
    CORREC:  cpu time      3.1213: real time      3.1301
    CHARGE:  cpu time      0.1405: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.4509: real time      7.4720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1731678E-07  (-0.1400383E-06)
 number of electron     770.9999817 magnetization      -0.4080335
 augmentation part      163.9617348 magnetization      -0.3638067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.34033863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67511368
  PAW double counting   =     84635.38484489   -92070.75601764
  entropy T*S    EENTRO =        -0.02443498
  eigenvalues    EBANDS =    -21653.84105804
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462129 eV

  energy without entropy =    -1000.93018631  energy(sigma->0) =    -1000.94240380


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




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4333: real time      0.4343
    SETDIJ:  cpu time      1.7632: real time      1.7680
    TRIAL :  cpu time      1.9843: real time      1.9901
    CORREC:  cpu time      3.1626: real time      3.1715
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.4852: real time      7.5061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3204332E-07  (-0.1344846E-06)
 number of electron     770.9999817 magnetization      -0.4080326
 augmentation part      163.9617288 magnetization      -0.3638071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.33984566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67511046
  PAW double counting   =     84635.38483481   -92070.75591091
  entropy T*S    EENTRO =        -0.02443500
  eigenvalues    EBANDS =    -21653.84164445
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462133 eV

  energy without entropy =    -1000.93018632  energy(sigma->0) =    -1000.94240383


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




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4331: real time      0.4345
    SETDIJ:  cpu time      1.7798: real time      1.7844
    TRIAL :  cpu time      1.9119: real time      1.9175
    CORREC:  cpu time      3.1175: real time      3.1261
    CHARGE:  cpu time      0.1396: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.3831: real time      7.4041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4319008E-07  (-0.1299201E-06)
 number of electron     770.9999817 magnetization      -0.4080315
 augmentation part      163.9617226 magnetization      -0.3638072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.33942709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67511180
  PAW double counting   =     84635.38461526   -92070.75557101
  entropy T*S    EENTRO =        -0.02443502
  eigenvalues    EBANDS =    -21653.84218474
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462137 eV

  energy without entropy =    -1000.93018635  energy(sigma->0) =    -1000.94240386


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




--------------------------------------- Iteration      6(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4294: real time      0.4305
    SETDIJ:  cpu time      1.7780: real time      1.7828
    TRIAL :  cpu time      1.9314: real time      1.9370
    CORREC:  cpu time      3.1125: real time      3.1211
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.3921: real time      7.4130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5333277E-07  (-0.1270652E-06)
 number of electron     770.9999817 magnetization      -0.4080302
 augmentation part      163.9617162 magnetization      -0.3638072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.33907940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67511735
  PAW double counting   =     84635.38421736   -92070.75503149
  entropy T*S    EENTRO =        -0.02443505
  eigenvalues    EBANDS =    -21653.84267964
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462142 eV

  energy without entropy =    -1000.93018638  energy(sigma->0) =    -1000.94240390


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




--------------------------------------- Iteration      6(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4308: real time      0.4318
    SETDIJ:  cpu time      1.7488: real time      1.7546
    TRIAL :  cpu time      1.9311: real time      1.9446
    CORREC:  cpu time      3.1150: real time      3.1238
    CHARGE:  cpu time      0.1398: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.3664: real time      7.3962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6443588E-07  (-0.1237950E-06)
 number of electron     770.9999817 magnetization      -0.4080289
 augmentation part      163.9617094 magnetization      -0.3638071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.33879694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67512708
  PAW double counting   =     84635.38365070   -92070.75430312
  entropy T*S    EENTRO =        -0.02443507
  eigenvalues    EBANDS =    -21653.84313358
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462149 eV

  energy without entropy =    -1000.93018642  energy(sigma->0) =    -1000.94240395


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




--------------------------------------- Iteration      6(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4294: real time      0.4308
    SETDIJ:  cpu time      1.8773: real time      1.8824
    TRIAL :  cpu time      1.9481: real time      1.9538
    CORREC:  cpu time      3.1357: real time      3.1445
    CHARGE:  cpu time      0.1405: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      7.5322: real time      7.5535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7291965E-07  (-0.1210918E-06)
 number of electron     770.9999817 magnetization      -0.4080275
 augmentation part      163.9617024 magnetization      -0.3638069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.33857344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67514060
  PAW double counting   =     84635.38292433   -92070.75339209
  entropy T*S    EENTRO =        -0.02443510
  eigenvalues    EBANDS =    -21653.84355530
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462156 eV

  energy without entropy =    -1000.93018646  energy(sigma->0) =    -1000.94240401


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




--------------------------------------- Iteration      6(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4301: real time      0.4311
    SETDIJ:  cpu time      1.7956: real time      1.8005
    TRIAL :  cpu time      1.9105: real time      1.9160
    CORREC:  cpu time      3.0969: real time      3.1056
    CHARGE:  cpu time      0.1407: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.3750: real time      7.3956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8067582E-07  (-0.1173692E-06)
 number of electron     770.9999817 magnetization      -0.4080261
 augmentation part      163.9616951 magnetization      -0.3638067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.33841042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67515799
  PAW double counting   =     84635.38204522   -92070.75230868
  entropy T*S    EENTRO =        -0.02443513
  eigenvalues    EBANDS =    -21653.84394007
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462164 eV

  energy without entropy =    -1000.93018652  energy(sigma->0) =    -1000.94240408


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




--------------------------------------- Iteration      6(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4338: real time      0.4352
    SETDIJ:  cpu time      1.7724: real time      1.7772
    TRIAL :  cpu time      1.9281: real time      1.9335
    CORREC:  cpu time      3.1444: real time      3.1534
    CHARGE:  cpu time      0.1489: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      7.4288: real time      7.4499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8491043E-07  (-0.1121434E-06)
 number of electron     770.9999817 magnetization      -0.4080247
 augmentation part      163.9616878 magnetization      -0.3638063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.33830197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67517868
  PAW double counting   =     84635.38103182   -92070.75107360
  entropy T*S    EENTRO =        -0.02443515
  eigenvalues    EBANDS =    -21653.84429095
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462173 eV

  energy without entropy =    -1000.93018657  energy(sigma->0) =    -1000.94240415


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




--------------------------------------- Iteration      6(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4301: real time      0.4312
    SETDIJ:  cpu time      1.7655: real time      1.7713
    TRIAL :  cpu time      1.9285: real time      1.9352
    CORREC:  cpu time      3.0989: real time      3.1077
    CHARGE:  cpu time      0.1399: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.3641: real time      7.3869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8400821E-07  (-0.1070594E-06)
 number of electron     770.9999817 magnetization      -0.4080232
 augmentation part      163.9616803 magnetization      -0.3638060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.33824169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67520168
  PAW double counting   =     84635.37993882   -92070.74975120
  entropy T*S    EENTRO =        -0.02443518
  eigenvalues    EBANDS =    -21653.84460369
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462181 eV

  energy without entropy =    -1000.93018663  energy(sigma->0) =    -1000.94240422


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




--------------------------------------- Iteration      6(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4283: real time      0.4297
    SETDIJ:  cpu time      1.7904: real time      1.7951
    TRIAL :  cpu time      1.9410: real time      1.9467
    CORREC:  cpu time      3.1150: real time      3.1236
    CHARGE:  cpu time      0.1499: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.4255: real time      7.4470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8130155E-07  (-0.1038181E-06)
 number of electron     770.9999817 magnetization      -0.4080219
 augmentation part      163.9616728 magnetization      -0.3638056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.33821217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67522589
  PAW double counting   =     84635.37881456   -92070.74839402
  entropy T*S    EENTRO =        -0.02443521
  eigenvalues    EBANDS =    -21653.84489038
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462189 eV

  energy without entropy =    -1000.93018669  energy(sigma->0) =    -1000.94240429


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




--------------------------------------- Iteration      6(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4616: real time      0.4627
    SETDIJ:  cpu time      1.8343: real time      1.8393
    TRIAL :  cpu time      1.9104: real time      1.9161
    CORREC:  cpu time      3.0920: real time      3.1007
    CHARGE:  cpu time      0.1403: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.4398: real time      7.4609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8092320E-07  (-0.1010560E-06)
 number of electron     770.9999817 magnetization      -0.4080205
 augmentation part      163.9616651 magnetization      -0.3638052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.33820149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67525078
  PAW double counting   =     84635.37768915   -92070.74703312
  entropy T*S    EENTRO =        -0.02443523
  eigenvalues    EBANDS =    -21653.84516149
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462197 eV

  energy without entropy =    -1000.93018674  energy(sigma->0) =    -1000.94240436


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




--------------------------------------- Iteration      6(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4300: real time      0.4312
    SETDIJ:  cpu time      1.7849: real time      1.7896
    TRIAL :  cpu time      1.9312: real time      1.9368
    CORREC:  cpu time      3.1145: real time      3.1231
    EDDIAG:  cpu time      0.5081: real time      0.5097
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.9102: real time      7.9326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8028292E-07  (-0.9874717E-07)
 number of electron     770.9999817 magnetization      -0.4080192
 augmentation part      163.9616573 magnetization      -0.3638048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.71957929
  Ewald energy   TEWEN  =     -5103.04915148
  -Hartree energ DENC   =    -64612.33819977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67527596
  PAW double counting   =     84635.37656664   -92070.74567370
  entropy T*S    EENTRO =        -0.02443526
  eigenvalues    EBANDS =    -21653.84542536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462205 eV

  energy without entropy =    -1000.93018680  energy(sigma->0) =    -1000.94240442


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


  average scaling for gradient   0.6249


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -89.9037       2 -54.7096       3 -51.7133       4 -55.0258       5 -53.5556
       6 -50.8007       7 -50.6572       8 -52.0868       9 -50.7508      10-103.9830
      11-105.3709      12-104.2912      13-104.5528      14-105.2530      15-103.9165
      16-105.5122      17-106.0409      18-105.7326      19-105.5582      20-105.3658
      21-105.2004      22-104.4481      23-105.3985      24 -85.2558      25 -85.7139
      26 -86.2067      27 -85.2619      28 -84.3823      29 -85.6366      30 -85.2124
      31 -83.9573      32 -86.5691      33 -85.5335      34 -84.2672      35 -85.3196
      36 -85.4693      37 -86.2629      38-126.0059      39-123.0196      40-125.5321
      41-126.4769      42-127.2700      43-125.7219      44-125.4493      45-125.0388
      46-123.0854      47-123.3842      48-126.9382      49-124.8572      50-125.5442
      51-125.5776      52-125.2907      53-124.7815      54-124.2491      55-123.0326
      56-123.2308      57-122.6562      58-125.2571      59-126.4514      60-127.1924
      61-125.6052      62-125.4825      63-125.2745      64-124.3733      65-125.2905
      66-124.9140      67-124.6089      68-125.3887      69-122.7268      70-125.5533
      71-126.6046      72-122.8768      73-126.2562      74-123.5157      75-123.1521
      76-124.9682      77-127.2552      78-126.7839      79-126.3978      80-123.1591
      81-126.9280      82-124.2645      83-122.5408      84-125.8796      85-123.7432
      86-125.4174      87-125.7415      88-124.8594      89-125.4885      90-124.1792
      91-125.4850      92-123.6618      93-123.2126      94-126.6147      95-126.9654
      96-126.1869      97-125.3754      98-124.1505      99-124.8894     100-126.0631
     101-125.0568     102-126.3587     103-124.7686     104-127.0654     105-123.0215
     106-123.8235     107-125.5617     108-124.5304     109-123.2904
 
 
 
 E-fermi :  -1.1846     XC(G=0):  -6.7885     alpha+bet : -6.2648

 Fermi energy:        -1.1845583338

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9782      1.00000
      2    -140.6647      1.00000
      3    -139.5105      1.00000
      4    -138.0240      1.00000
      5    -137.6364      1.00000
      6    -136.7306      1.00000
      7    -136.6797      1.00000
      8    -136.5824      1.00000
      9    -116.8650      1.00000
     10    -106.8639      1.00000
     11    -106.5567      1.00000
     12    -106.3802      1.00000
     13    -106.3366      1.00000
     14    -106.2228      1.00000
     15    -106.1932      1.00000
     16    -106.1928      1.00000
     17    -106.0780      1.00000
     18    -106.0208      1.00000
     19    -105.3751      1.00000
     20    -105.2700      1.00000
     21    -105.1179      1.00000
     22    -104.8058      1.00000
     23    -104.7393      1.00000
     24     -95.2146      1.00000
     25     -95.2002      1.00000
     26     -95.1777      1.00000
     27     -94.9049      1.00000
     28     -94.8806      1.00000
     29     -94.8669      1.00000
     30     -93.7750      1.00000
     31     -93.7541      1.00000
     32     -93.6269      1.00000
     33     -92.3099      1.00000
     34     -92.2027      1.00000
     35     -92.1990      1.00000
     36     -91.9332      1.00000
     37     -91.8172      1.00000
     38     -91.7971      1.00000
     39     -90.9587      1.00000
     40     -90.9445      1.00000
     41     -90.9328      1.00000
     42     -90.9110      1.00000
     43     -90.8954      1.00000
     44     -90.8752      1.00000
     45     -90.8290      1.00000
     46     -90.7965      1.00000
     47     -90.7658      1.00000
     48     -72.8062      1.00000
     49     -72.7530      1.00000
     50     -72.7268      1.00000
     51     -66.6367      1.00000
     52     -66.5795      1.00000
     53     -66.5583      1.00000
     54     -66.3115      1.00000
     55     -66.2964      1.00000
     56     -66.2474      1.00000
     57     -66.1433      1.00000
     58     -66.1188      1.00000
     59     -66.1179      1.00000
     60     -66.0654      1.00000
     61     -66.0566      1.00000
     62     -66.0200      1.00000
     63     -65.9802      1.00000
     64     -65.9637      1.00000
     65     -65.9627      1.00000
     66     -65.9612      1.00000
     67     -65.9300      1.00000
     68     -65.9240      1.00000
     69     -65.9061      1.00000
     70     -65.8726      1.00000
     71     -65.8720      1.00000
     72     -65.8321      1.00000
     73     -65.8181      1.00000
     74     -65.7828      1.00000
     75     -65.7703      1.00000
     76     -65.7678      1.00000
     77     -65.6936      1.00000
     78     -65.1292      1.00000
     79     -65.1036      1.00000
     80     -65.0762      1.00000
     81     -65.0475      1.00000
     82     -65.0116      1.00000
     83     -64.9362      1.00000
     84     -64.8919      1.00000
     85     -64.8426      1.00000
     86     -64.8007      1.00000
     87     -64.5597      1.00000
     88     -64.5436      1.00000
     89     -64.5092      1.00000
     90     -64.4986      1.00000
     91     -64.4688      1.00000
     92     -64.4235      1.00000
     93     -26.0302      1.00000
     94     -25.8877      1.00000
     95     -25.5379      1.00000
     96     -25.1279      1.00000
     97     -24.9281      1.00000
     98     -24.9205      1.00000
     99     -24.8853      1.00000
    100     -24.8119      1.00000
    101     -24.6248      1.00000
    102     -24.4929      1.00000
    103     -24.1486      1.00000
    104     -24.1001      1.00000
    105     -23.8072      1.00000
    106     -23.7563      1.00000
    107     -23.7235      1.00000
    108     -23.4062      1.00000
    109     -23.2610      1.00000
    110     -23.2261      1.00000
    111     -23.1381      1.00000
    112     -23.0887      1.00000
    113     -23.0129      1.00000
    114     -23.0076      1.00000
    115     -22.9770      1.00000
    116     -22.9222      1.00000
    117     -22.8873      1.00000
    118     -22.7050      1.00000
    119     -22.6785      1.00000
    120     -22.6449      1.00000
    121     -22.5883      1.00000
    122     -22.4554      1.00000
    123     -22.3911      1.00000
    124     -22.3461      1.00000
    125     -22.3271      1.00000
    126     -22.1912      1.00000
    127     -22.1442      1.00000
    128     -22.1411      1.00000
    129     -22.0631      1.00000
    130     -22.0509      1.00000
    131     -22.0082      1.00000
    132     -21.9481      1.00000
    133     -21.9356      1.00000
    134     -21.9047      1.00000
    135     -21.7428      1.00000
    136     -21.7377      1.00000
    137     -21.6815      1.00000
    138     -21.4591      1.00000
    139     -21.3914      1.00000
    140     -21.3740      1.00000
    141     -21.2376      1.00000
    142     -21.1091      1.00000
    143     -21.0343      1.00000
    144     -20.8950      1.00000
    145     -20.8198      1.00000
    146     -20.8000      1.00000
    147     -20.7036      1.00000
    148     -20.6102      1.00000
    149     -20.4524      1.00000
    150     -20.4040      1.00000
    151     -20.3609      1.00000
    152     -19.9787      1.00000
    153     -19.8187      1.00000
    154     -19.7361      1.00000
    155     -19.5011      1.00000
    156     -19.3458      1.00000
    157     -19.3342      1.00000
    158     -19.2975      1.00000
    159     -19.2302      1.00000
    160     -19.1110      1.00000
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    162     -18.9725      1.00000
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    164     -18.8351      1.00000
    165     -14.4359      1.00000
    166     -14.3195      1.00000
    167     -13.7382      1.00000
    168     -13.0632      1.00000
    169     -12.8984      1.00000
    170     -12.7448      1.00000
    171     -12.6026      1.00000
    172     -12.4897      1.00000
    173     -12.1676      1.00000
    174     -12.0315      1.00000
    175     -11.5715      1.00000
    176     -11.3507      1.00000
    177     -11.3275      1.00000
    178     -10.9932      1.00000
    179     -10.9153      1.00000
    180     -10.7963      1.00000
    181     -10.7349      1.00000
    182     -10.5050      1.00000
    183     -10.4586      1.00000
    184     -10.3735      1.00000
    185     -10.2807      1.00000
    186     -10.2011      1.00000
    187     -10.1139      1.00000
    188     -10.0603      1.00000
    189      -9.9824      1.00000
    190      -9.9352      1.00000
    191      -9.7419      1.00000
    192      -9.6787      1.00000
    193      -9.5494      1.00000
    194      -9.4965      1.00000
    195      -9.4179      1.00000
    196      -9.3437      1.00000
    197      -9.2527      1.00000
    198      -9.1865      1.00000
    199      -9.0459      1.00000
    200      -8.9903      1.00000
    201      -8.9614      1.00000
    202      -8.9144      1.00000
    203      -8.8543      1.00000
    204      -8.8103      1.00000
    205      -8.7920      1.00000
    206      -8.6771      1.00000
    207      -8.6623      1.00000
    208      -8.6429      1.00000
    209      -8.4767      1.00000
    210      -8.4688      1.00000
    211      -8.4355      1.00000
    212      -8.4303      1.00000
    213      -8.2407      1.00000
    214      -8.1764      1.00000
    215      -8.0519      1.00000
    216      -7.9600      1.00000
    217      -7.9084      1.00000
    218      -7.8880      1.00000
    219      -7.8602      1.00000
    220      -7.7919      1.00000
    221      -7.7266      1.00000
    222      -7.6871      1.00000
    223      -7.6365      1.00000
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    225      -7.5623      1.00000
    226      -7.5357      1.00000
    227      -7.4939      1.00000
    228      -7.4420      1.00000
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    230      -7.2982      1.00000
    231      -7.2165      1.00000
    232      -7.1446      1.00000
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    234      -7.0331      1.00000
    235      -6.9910      1.00000
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    266      -5.7733      1.00000
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    280      -5.4287      1.00000
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    284      -5.3246      1.00000
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    288      -5.2522      1.00000
    289      -5.2086      1.00000
    290      -5.2000      1.00000
    291      -5.1883      1.00000
    292      -5.1080      1.00000
    293      -5.1016      1.00000
    294      -5.0482      1.00000
    295      -4.9869      1.00000
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    298      -4.9016      1.00000
    299      -4.8528      1.00000
    300      -4.8229      1.00000
    301      -4.7906      1.00000
    302      -4.7490      1.00000
    303      -4.6950      1.00000
    304      -4.6640      1.00000
    305      -4.5923      1.00000
    306      -4.5871      1.00000
    307      -4.5237      1.00000
    308      -4.5106      1.00000
    309      -4.4557      1.00000
    310      -4.4525      1.00000
    311      -4.3934      1.00000
    312      -4.3868      1.00000
    313      -4.3380      1.00000
    314      -4.3150      1.00000
    315      -4.2979      1.00000
    316      -4.2820      1.00000
    317      -4.2557      1.00000
    318      -4.2397      1.00000
    319      -4.1989      1.00000
    320      -4.1619      1.00000
    321      -4.1556      1.00000
    322      -4.0923      1.00000
    323      -4.0811      1.00000
    324      -4.0622      1.00000
    325      -4.0210      1.00000
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    327      -3.9652      1.00000
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    330      -3.8483      1.00000
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    334      -3.7238      1.00000
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    336      -3.6666      1.00000
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    338      -3.6151      1.00000
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    340      -3.5467      1.00000
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    344      -3.3972      1.00000
    345      -3.3628      1.00000
    346      -3.3459      1.00000
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    350      -3.2035      1.00000
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    357      -2.9563      1.00000
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    365      -2.7470      1.00000
    366      -2.7013      1.00000
    367      -2.6666      1.00000
    368      -2.6392      1.00000
    369      -2.5972      1.00000
    370      -2.4932      1.00000
    371      -2.4770      1.00000
    372      -2.4170      1.00000
    373      -2.3313      1.00000
    374      -2.1793      1.00000
    375      -2.0907      1.00000
    376      -2.0184      1.00000
    377      -1.9791      1.00000
    378      -1.8888      1.00000
    379      -1.8840      1.00000
    380      -1.8039      1.00000
    381      -1.7624      1.00000
    382      -1.7141      1.00000
    383      -1.6693      1.00000
    384      -1.6212      1.00000
    385      -1.4890      1.00000
    386      -1.1652      0.29599
    387       3.1814      0.00000
    388       3.2133      0.00000
    389       3.5150      0.00000
    390       4.0954      0.00000
    391       4.3506      0.00000
    392       4.5619      0.00000
    393       4.7577      0.00000
    394       4.8131      0.00000
    395       5.0401      0.00000
    396       5.1438      0.00000
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    399       5.4097      0.00000
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    411       6.0754      0.00000
    412       6.1130      0.00000
    413       6.1364      0.00000
    414       6.1823      0.00000
    415       6.2839      0.00000
    416       6.3200      0.00000
    417       6.3229      0.00000
    418       6.3849      0.00000
    419       6.4535      0.00000
    420       6.4769      0.00000
    421       6.4839      0.00000
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    423       6.6139      0.00000
    424       6.6817      0.00000
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    449       7.5935      0.00000
    450       7.6287      0.00000
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    452       7.7038      0.00000
    453       7.7234      0.00000
    454       7.7468      0.00000
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    456       7.8006      0.00000
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    478       8.4703      0.00000
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    481       8.5783      0.00000
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    519       9.8530      0.00000
    520       9.8637      0.00000
 Fermi energy:        -1.1845583338

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9782      1.00000
      2    -140.6647      1.00000
      3    -139.5105      1.00000
      4    -138.0240      1.00000
      5    -137.6364      1.00000
      6    -136.7306      1.00000
      7    -136.6813      1.00000
      8    -136.5824      1.00000
      9    -117.7041      1.00000
     10    -106.8639      1.00000
     11    -106.5567      1.00000
     12    -106.3802      1.00000
     13    -106.3366      1.00000
     14    -106.2228      1.00000
     15    -106.1932      1.00000
     16    -106.1928      1.00000
     17    -106.0780      1.00000
     18    -106.0208      1.00000
     19    -105.3751      1.00000
     20    -105.2701      1.00000
     21    -105.1181      1.00000
     22    -104.8060      1.00000
     23    -104.7393      1.00000
     24     -95.2146      1.00000
     25     -95.2002      1.00000
     26     -95.1777      1.00000
     27     -94.9049      1.00000
     28     -94.8807      1.00000
     29     -94.8669      1.00000
     30     -93.7749      1.00000
     31     -93.7540      1.00000
     32     -93.6268      1.00000
     33     -92.3099      1.00000
     34     -92.2027      1.00000
     35     -92.1990      1.00000
     36     -91.9332      1.00000
     37     -91.8172      1.00000
     38     -91.7971      1.00000
     39     -90.9587      1.00000
     40     -90.9445      1.00000
     41     -90.9329      1.00000
     42     -90.9132      1.00000
     43     -90.8975      1.00000
     44     -90.8779      1.00000
     45     -90.8291      1.00000
     46     -90.7966      1.00000
     47     -90.7659      1.00000
     48     -74.1532      1.00000
     49     -73.5232      1.00000
     50     -73.0411      1.00000
     51     -66.6367      1.00000
     52     -66.5795      1.00000
     53     -66.5583      1.00000
     54     -66.3115      1.00000
     55     -66.2964      1.00000
     56     -66.2474      1.00000
     57     -66.1434      1.00000
     58     -66.1188      1.00000
     59     -66.1179      1.00000
     60     -66.0654      1.00000
     61     -66.0565      1.00000
     62     -66.0199      1.00000
     63     -65.9802      1.00000
     64     -65.9637      1.00000
     65     -65.9627      1.00000
     66     -65.9612      1.00000
     67     -65.9301      1.00000
     68     -65.9240      1.00000
     69     -65.9062      1.00000
     70     -65.8726      1.00000
     71     -65.8720      1.00000
     72     -65.8321      1.00000
     73     -65.8181      1.00000
     74     -65.7828      1.00000
     75     -65.7703      1.00000
     76     -65.7678      1.00000
     77     -65.6936      1.00000
     78     -65.1292      1.00000
     79     -65.1036      1.00000
     80     -65.0762      1.00000
     81     -65.0475      1.00000
     82     -65.0116      1.00000
     83     -64.9363      1.00000
     84     -64.8921      1.00000
     85     -64.8430      1.00000
     86     -64.8011      1.00000
     87     -64.5602      1.00000
     88     -64.5440      1.00000
     89     -64.5092      1.00000
     90     -64.4991      1.00000
     91     -64.4688      1.00000
     92     -64.4235      1.00000
     93     -26.0322      1.00000
     94     -25.8877      1.00000
     95     -25.5422      1.00000
     96     -25.1288      1.00000
     97     -24.9311      1.00000
     98     -24.9242      1.00000
     99     -24.8916      1.00000
    100     -24.8120      1.00000
    101     -24.6248      1.00000
    102     -24.4929      1.00000
    103     -24.1488      1.00000
    104     -24.1010      1.00000
    105     -23.8197      1.00000
    106     -23.7865      1.00000
    107     -23.7307      1.00000
    108     -23.4113      1.00000
    109     -23.2660      1.00000
    110     -23.2236      1.00000
    111     -23.1392      1.00000
    112     -23.0902      1.00000
    113     -23.0133      1.00000
    114     -23.0077      1.00000
    115     -22.9771      1.00000
    116     -22.9233      1.00000
    117     -22.8952      1.00000
    118     -22.7101      1.00000
    119     -22.6853      1.00000
    120     -22.6473      1.00000
    121     -22.5884      1.00000
    122     -22.4919      1.00000
    123     -22.3950      1.00000
    124     -22.3473      1.00000
    125     -22.3276      1.00000
    126     -22.1913      1.00000
    127     -22.1445      1.00000
    128     -22.1422      1.00000
    129     -22.0631      1.00000
    130     -22.0510      1.00000
    131     -22.0082      1.00000
    132     -21.9481      1.00000
    133     -21.9358      1.00000
    134     -21.9046      1.00000
    135     -21.7429      1.00000
    136     -21.7376      1.00000
    137     -21.6815      1.00000
    138     -21.4697      1.00000
    139     -21.4081      1.00000
    140     -21.3829      1.00000
    141     -21.2453      1.00000
    142     -21.2095      1.00000
    143     -21.0727      1.00000
    144     -20.8963      1.00000
    145     -20.8171      1.00000
    146     -20.7992      1.00000
    147     -20.6952      1.00000
    148     -20.6097      1.00000
    149     -20.4269      1.00000
    150     -20.4014      1.00000
    151     -20.2837      1.00000
    152     -19.9798      1.00000
    153     -19.8188      1.00000
    154     -19.7362      1.00000
    155     -19.5012      1.00000
    156     -19.3451      1.00000
    157     -19.2999      1.00000
    158     -19.2596      1.00000
    159     -19.1898      1.00000
    160     -19.0367      1.00000
    161     -18.9924      1.00000
    162     -18.9247      1.00000
    163     -18.8464      1.00000
    164     -18.7537      1.00000
    165     -14.4372      1.00000
    166     -14.3196      1.00000
    167     -13.7393      1.00000
    168     -13.0666      1.00000
    169     -12.9010      1.00000
    170     -12.7451      1.00000
    171     -12.6046      1.00000
    172     -12.4914      1.00000
    173     -12.1676      1.00000
    174     -12.0316      1.00000
    175     -11.5739      1.00000
    176     -11.3562      1.00000
    177     -11.3284      1.00000
    178     -11.0013      1.00000
    179     -10.9204      1.00000
    180     -10.7998      1.00000
    181     -10.7350      1.00000
    182     -10.5055      1.00000
    183     -10.4592      1.00000
    184     -10.3754      1.00000
    185     -10.2856      1.00000
    186     -10.2048      1.00000
    187     -10.1162      1.00000
    188     -10.0611      1.00000
    189      -9.9841      1.00000
    190      -9.9484      1.00000
    191      -9.7512      1.00000
    192      -9.6826      1.00000
    193      -9.5558      1.00000
    194      -9.5028      1.00000
    195      -9.4221      1.00000
    196      -9.3472      1.00000
    197      -9.2538      1.00000
    198      -9.1885      1.00000
    199      -9.0469      1.00000
    200      -8.9921      1.00000
    201      -8.9641      1.00000
    202      -8.9163      1.00000
    203      -8.8550      1.00000
    204      -8.8142      1.00000
    205      -8.7935      1.00000
    206      -8.6804      1.00000
    207      -8.6721      1.00000
    208      -8.6442      1.00000
    209      -8.4900      1.00000
    210      -8.4777      1.00000
    211      -8.4383      1.00000
    212      -8.4340      1.00000
    213      -8.2507      1.00000
    214      -8.1814      1.00000
    215      -8.1036      1.00000
    216      -7.9616      1.00000
    217      -7.9048      1.00000
    218      -7.8933      1.00000
    219      -7.8776      1.00000
    220      -7.7934      1.00000
    221      -7.7278      1.00000
    222      -7.6841      1.00000
    223      -7.6465      1.00000
    224      -7.6140      1.00000
    225      -7.5680      1.00000
    226      -7.5550      1.00000
    227      -7.4945      1.00000
    228      -7.4429      1.00000
    229      -7.3873      1.00000
    230      -7.2983      1.00000
    231      -7.2376      1.00000
    232      -7.1570      1.00000
    233      -7.1185      1.00000
    234      -7.0862      1.00000
    235      -7.0255      1.00000
    236      -6.8926      1.00000
    237      -6.8837      1.00000
    238      -6.7859      1.00000
    239      -6.7130      1.00000
    240      -6.6538      1.00000
    241      -6.6122      1.00000
    242      -6.5303      1.00000
    243      -6.5032      1.00000
    244      -6.4340      1.00000
    245      -6.4203      1.00000
    246      -6.4021      1.00000
    247      -6.3753      1.00000
    248      -6.3061      1.00000
    249      -6.2606      1.00000
    250      -6.2366      1.00000
    251      -6.1994      1.00000
    252      -6.1840      1.00000
    253      -6.1532      1.00000
    254      -6.1082      1.00000
    255      -6.1028      1.00000
    256      -6.0867      1.00000
    257      -6.0609      1.00000
    258      -6.0367      1.00000
    259      -5.9542      1.00000
    260      -5.9492      1.00000
    261      -5.8844      1.00000
    262      -5.8557      1.00000
    263      -5.8500      1.00000
    264      -5.8288      1.00000
    265      -5.8055      1.00000
    266      -5.7968      1.00000
    267      -5.7647      1.00000
    268      -5.7202      1.00000
    269      -5.6930      1.00000
    270      -5.6831      1.00000
    271      -5.6686      1.00000
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    273      -5.6342      1.00000
    274      -5.5951      1.00000
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    276      -5.5274      1.00000
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    278      -5.4956      1.00000
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    280      -5.4293      1.00000
    281      -5.4019      1.00000
    282      -5.3866      1.00000
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    286      -5.2880      1.00000
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    292      -5.1227      1.00000
    293      -5.1038      1.00000
    294      -5.0561      1.00000
    295      -4.9920      1.00000
    296      -4.9820      1.00000
    297      -4.9507      1.00000
    298      -4.8925      1.00000
    299      -4.8511      1.00000
    300      -4.8362      1.00000
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    315      -4.3013      1.00000
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    318      -4.2402      1.00000
    319      -4.2021      1.00000
    320      -4.1658      1.00000
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    322      -4.1009      1.00000
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    326      -3.9999      1.00000
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    333      -3.8000      1.00000
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    438       7.2181      0.00000
    439       7.2982      0.00000
    440       7.3142      0.00000
    441       7.3576      0.00000
    442       7.3936      0.00000
    443       7.4439      0.00000
    444       7.4602      0.00000
    445       7.4796      0.00000
    446       7.4965      0.00000
    447       7.5528      0.00000
    448       7.5604      0.00000
    449       7.5929      0.00000
    450       7.6254      0.00000
    451       7.6507      0.00000
    452       7.6991      0.00000
    453       7.7236      0.00000
    454       7.7421      0.00000
    455       7.7917      0.00000
    456       7.7995      0.00000
    457       7.8579      0.00000
    458       7.8776      0.00000
    459       7.9146      0.00000
    460       7.9351      0.00000
    461       8.0037      0.00000
    462       8.0335      0.00000
    463       8.0537      0.00000
    464       8.0692      0.00000
    465       8.1000      0.00000
    466       8.1213      0.00000
    467       8.1461      0.00000
    468       8.1730      0.00000
    469       8.1957      0.00000
    470       8.2218      0.00000
    471       8.2472      0.00000
    472       8.2889      0.00000
    473       8.3045      0.00000
    474       8.3397      0.00000
    475       8.4006      0.00000
    476       8.4081      0.00000
    477       8.4554      0.00000
    478       8.4729      0.00000
    479       8.4840      0.00000
    480       8.5335      0.00000
    481       8.5772      0.00000
    482       8.5976      0.00000
    483       8.6143      0.00000
    484       8.6337      0.00000
    485       8.6818      0.00000
    486       8.7287      0.00000
    487       8.7542      0.00000
    488       8.8037      0.00000
    489       8.8428      0.00000
    490       8.8585      0.00000
    491       8.8904      0.00000
    492       8.9401      0.00000
    493       8.9459      0.00000
    494       8.9580      0.00000
    495       8.9925      0.00000
    496       9.0572      0.00000
    497       9.0749      0.00000
    498       9.1308      0.00000
    499       9.1356      0.00000
    500       9.1566      0.00000
    501       9.2047      0.00000
    502       9.2214      0.00000
    503       9.2424      0.00000
    504       9.2779      0.00000
    505       9.2844      0.00000
    506       9.3380      0.00000
    507       9.3716      0.00000
    508       9.4484      0.00000
    509       9.4643      0.00000
    510       9.5147      0.00000
    511       9.5472      0.00000
    512       9.5594      0.00000
    513       9.6128      0.00000
    514       9.6470      0.00000
    515       9.6758      0.00000
    516       9.6808      0.00000
    517       9.7662      0.00000
    518       9.7796      0.00000
    519       9.8469      0.00000
    520       9.8602      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.738  16.636 -16.651  -0.007  -0.084  -0.120  -0.006  -0.073
 16.636   3.732  -6.568   0.004   0.019   0.019   0.004   0.017
-16.651  -6.568  15.587  -0.007  -0.027  -0.033  -0.006  -0.014
 -0.007   0.004  -0.007 -75.161   0.009   0.002 -65.500   0.011
 -0.084   0.019  -0.027   0.009 -75.173   0.030   0.011 -65.512
 -0.120   0.019  -0.033   0.002   0.030 -75.149  -0.003   0.032
 -0.006   0.004  -0.006 -65.500   0.011  -0.003 -57.134   0.012
 -0.073   0.017  -0.014   0.011 -65.512   0.032   0.012 -57.146
 -0.105   0.017  -0.019  -0.003   0.032 -65.490  -0.005   0.031
 -0.013  -0.003   0.011   7.384  -0.031   0.028   3.996  -0.036
 -0.072  -0.004   0.032  -0.031   7.386  -0.041  -0.036   4.001
 -0.073   0.010   0.012   0.028  -0.041   7.377   0.033  -0.049
 -0.002  -0.018   0.010  -0.070   0.009  -0.005  -0.061   0.010
  0.021   0.014  -0.007  -0.063   0.007   0.009  -0.055   0.008
 -0.010  -0.006   0.006   0.014  -0.077   0.039   0.013  -0.065
  0.052   0.012  -0.006   0.009  -0.110  -0.084   0.010  -0.095
  0.012  -0.003   0.001   0.012  -0.011  -0.107   0.012  -0.008
 -0.027   0.007   0.045   0.059   0.004   0.013   0.052   0.002
  0.021  -0.012  -0.088   0.049   0.007   0.004   0.046   0.005
  0.008  -0.001  -0.015  -0.005   0.065  -0.027  -0.006   0.059
  0.024  -0.020  -0.176   0.004   0.085   0.073   0.002   0.074
 -0.001  -0.004  -0.031  -0.003   0.012   0.073  -0.005   0.009
  0.046   0.023  -0.007  -0.038  -0.014  -0.019  -0.033  -0.015
 -0.052  -0.024   0.042  -0.029  -0.018  -0.014  -0.025  -0.019
 -0.002   0.006   0.012   0.000  -0.049   0.011  -0.002  -0.043
 -0.078  -0.033   0.090  -0.014  -0.058  -0.062  -0.015  -0.048
 -0.007   0.000   0.026  -0.001  -0.016  -0.040  -0.003  -0.015
  0.006  -0.000  -0.019  -0.008   0.035   0.016  -0.008   0.027
  0.012  -0.001  -0.036  -0.027   0.020   0.056  -0.027   0.015
  0.008  -0.001  -0.025  -0.034   0.004   0.027  -0.029  -0.000
  0.001  -0.001  -0.004  -0.015  -0.029   0.013  -0.010  -0.025
 -0.002   0.001  -0.003   0.027   0.048   0.053   0.021   0.030
  0.001   0.002  -0.006   0.030   0.055   0.036   0.025   0.041
 -0.008   0.002   0.023   0.053   0.026  -0.015   0.041   0.020
 -0.008  -0.007  -0.001   0.028  -0.112  -0.074   0.027  -0.103
 -0.019  -0.014  -0.001   0.119  -0.089  -0.157   0.106  -0.076
 -0.014  -0.008  -0.004   0.106   0.012  -0.083   0.100   0.008
 -0.001   0.001  -0.005   0.030   0.095  -0.068   0.031   0.088
  0.007  -0.005   0.011  -0.083  -0.116  -0.178  -0.077  -0.108
  0.001  -0.010   0.011  -0.118  -0.178  -0.087  -0.105  -0.160
  0.015   0.004   0.011  -0.143  -0.084   0.048  -0.137  -0.077
 pseudopotential strength for first ion, spin component:           2
-79.774  16.799 -16.772   0.016  -0.055  -0.104   0.014  -0.050
 16.799   3.729  -6.526  -0.007   0.006   0.012  -0.006   0.006
-16.772  -6.526  15.638   0.013   0.004  -0.013   0.010   0.011
  0.016  -0.007   0.013 -75.621  -0.201   0.032 -65.898  -0.168
 -0.055   0.006   0.004  -0.201 -75.826  -0.353  -0.168 -66.067
 -0.104   0.012  -0.013   0.032  -0.353 -75.825   0.028  -0.292
  0.014  -0.006   0.010 -65.898  -0.168   0.028 -57.478  -0.141
 -0.050   0.006   0.011  -0.168 -66.067  -0.292  -0.141 -57.617
 -0.092   0.011  -0.002   0.028  -0.292 -66.066   0.024  -0.242
  0.020   0.003  -0.002   7.102  -0.113   0.017   3.765  -0.104
 -0.031  -0.000   0.014  -0.113   6.974  -0.226  -0.104   3.648
 -0.050   0.011  -0.000   0.017  -0.226   6.965   0.016  -0.211
  0.035  -0.006  -0.008  -0.084   0.012   0.018  -0.071   0.012
 -0.215   0.050  -0.042  -0.064   0.015   0.012  -0.057   0.014
 -0.063   0.015  -0.020   0.000  -0.061   0.055   0.003  -0.054
 -0.374   0.100  -0.106   0.012  -0.077  -0.046   0.012  -0.070
 -0.107   0.030  -0.041   0.003   0.009  -0.089   0.006   0.008
 -0.038  -0.001   0.017   0.076   0.002  -0.016   0.064   0.000
  0.216  -0.028  -0.022   0.048  -0.005   0.002   0.043  -0.006
  0.065  -0.011  -0.012   0.013   0.044  -0.047   0.010   0.040
  0.402  -0.061  -0.076   0.002   0.044   0.025   0.000   0.041
  0.112  -0.020  -0.009   0.012  -0.011   0.049   0.009  -0.009
  0.040   0.011  -0.000  -0.053  -0.013   0.016  -0.048  -0.015
 -0.201  -0.015  -0.043  -0.022   0.002  -0.013  -0.018  -0.001
 -0.059   0.000  -0.007  -0.024  -0.017   0.033  -0.025  -0.014
 -0.392  -0.030  -0.055  -0.013  -0.003   0.005  -0.015   0.001
 -0.111  -0.003  -0.011  -0.028   0.013  -0.008  -0.028   0.011
  0.006  -0.000  -0.016   0.002  -0.012  -0.008   0.001  -0.011
  0.012   0.000  -0.032   0.012  -0.006  -0.022   0.007  -0.005
  0.009   0.000  -0.026   0.009  -0.003  -0.007   0.007  -0.005
  0.002  -0.000  -0.005   0.007   0.004  -0.008   0.007   0.002
 -0.005  -0.000   0.018  -0.007  -0.012  -0.018  -0.006  -0.015
 -0.002   0.001   0.011  -0.009  -0.017  -0.008  -0.006  -0.015
 -0.011   0.000   0.034  -0.016  -0.008   0.005  -0.014  -0.007
 -0.012  -0.006  -0.001   0.024   0.066   0.039   0.018   0.056
 -0.021  -0.013  -0.003   0.038   0.039   0.152   0.023   0.033
 -0.012  -0.011  -0.004  -0.022   0.067   0.044  -0.021   0.052
 -0.002  -0.001   0.004  -0.066  -0.006  -0.039  -0.053  -0.006
  0.003   0.008  -0.011   0.044   0.192   0.107   0.037   0.153
 -0.003   0.002  -0.014   0.008   0.122   0.144   0.011   0.103
  0.012   0.013   0.002   0.089   0.043   0.008   0.074   0.037
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.004  -0.001  -0.001  -0.001   0.001   0.001   0.002  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.002
 -0.003   0.839   0.002  -0.044   0.274   0.228   0.049  -0.294  -0.244  -0.002   0.008   0.006   0.087  -0.097   0.026  -0.155
  0.004   0.002   0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000   0.000   0.002
 -0.001  -0.044   0.000   2.938   0.249  -0.085  -1.008  -0.263   0.090   0.028   0.006  -0.002   0.024  -0.036   0.064   0.038
 -0.001   0.274  -0.000   0.249   3.445   0.884  -0.263  -1.557  -0.948   0.006   0.041   0.024   0.131   0.082   0.023  -0.018
 -0.001   0.228   0.001  -0.085   0.884   3.371   0.089  -0.948  -1.472  -0.002   0.024   0.039   0.050   0.119   0.025   0.085
  0.001   0.049  -0.000  -1.008  -0.263   0.089   1.085   0.277  -0.094  -0.028  -0.007   0.003  -0.026   0.039  -0.070  -0.042
  0.001  -0.294  -0.000  -0.263  -1.557  -0.948   0.277   1.679   1.016  -0.007  -0.043  -0.026  -0.142  -0.090  -0.024   0.021
  0.002  -0.244  -0.001   0.090  -0.948  -1.472  -0.094   1.016   1.581   0.003  -0.026  -0.040  -0.054  -0.130  -0.027  -0.091
 -0.000  -0.002   0.000   0.028   0.006  -0.002  -0.028  -0.007   0.003   0.001   0.000  -0.000   0.001  -0.002   0.003   0.002
 -0.000   0.008  -0.000   0.006   0.041   0.024  -0.007  -0.043  -0.026   0.000   0.001   0.001   0.005   0.003  -0.000  -0.002
  0.000   0.006   0.000  -0.002   0.024   0.039   0.003  -0.026  -0.040  -0.000   0.001   0.001   0.001   0.004   0.001   0.001
  0.000   0.087   0.000   0.024   0.131   0.050  -0.026  -0.142  -0.054   0.001   0.005   0.001   1.939  -0.013  -0.070  -0.141
 -0.001  -0.097   0.000  -0.036   0.082   0.119   0.039  -0.090  -0.130  -0.002   0.003   0.004  -0.013   2.021  -0.015  -0.047
 -0.000   0.026   0.000   0.064   0.023   0.025  -0.070  -0.024  -0.027   0.003  -0.000   0.001  -0.070  -0.015   1.971  -0.120
 -0.002  -0.155   0.002   0.038  -0.018   0.085  -0.042   0.021  -0.091   0.002  -0.002   0.001  -0.141  -0.047  -0.120   1.745
 -0.000  -0.010   0.001   0.074   0.024  -0.093  -0.081  -0.026   0.102   0.003   0.000  -0.004  -0.081  -0.018  -0.067  -0.145
  0.000  -0.004  -0.000  -0.039  -0.040  -0.014   0.042   0.044   0.015  -0.001  -0.001  -0.000  -0.039  -0.006   0.003   0.005
 -0.001   0.024   0.000  -0.000  -0.043  -0.045   0.000   0.047   0.048   0.000  -0.001  -0.001  -0.006  -0.041   0.000   0.007
 -0.000   0.021   0.000  -0.036   0.009   0.020   0.039  -0.010  -0.022  -0.001   0.000   0.001   0.003   0.001  -0.034   0.010
 -0.002   0.097   0.000  -0.043   0.069   0.064   0.046  -0.076  -0.071  -0.001   0.002   0.002   0.004   0.008   0.009  -0.010
 -0.000   0.029   0.000  -0.038   0.041   0.078   0.040  -0.045  -0.085  -0.001   0.001   0.002   0.005   0.006   0.007   0.013
  0.000  -0.001  -0.000  -0.005  -0.005  -0.002   0.005   0.006   0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.003   0.000  -0.000  -0.006  -0.006   0.000   0.006   0.006   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.001
  0.000   0.002   0.000  -0.004   0.001   0.003   0.005  -0.001  -0.003  -0.000   0.000   0.000   0.000   0.000   0.000   0.002
  0.000   0.012   0.000  -0.005   0.009   0.008   0.006  -0.010  -0.009  -0.000   0.000   0.000   0.001   0.001   0.002   0.004
  0.000   0.004   0.000  -0.004   0.005   0.010   0.005  -0.006  -0.011  -0.000   0.000   0.000   0.001   0.000   0.000   0.003
 -0.001   0.009   0.000  -0.011  -0.008  -0.005   0.008   0.006   0.006  -0.000  -0.000  -0.000   0.003   0.001   0.001  -0.002
 -0.003   0.017   0.000  -0.034  -0.014  -0.030   0.028   0.015   0.023  -0.001  -0.000  -0.001   0.004   0.003   0.001   0.000
 -0.002   0.013   0.000  -0.006  -0.016  -0.016   0.007   0.011   0.015  -0.000  -0.000  -0.000   0.000   0.002   0.001  -0.001
 -0.000   0.008   0.000   0.015   0.013   0.033  -0.011  -0.013  -0.029   0.000   0.000   0.001   0.003  -0.001   0.005  -0.000
  0.001  -0.021  -0.000  -0.015  -0.078  -0.053   0.013   0.069   0.054  -0.000  -0.002  -0.001  -0.004  -0.004   0.002  -0.009
  0.000  -0.028  -0.000   0.010  -0.056  -0.072  -0.008   0.054   0.065   0.000  -0.001  -0.002  -0.003  -0.004  -0.003  -0.007
  0.002  -0.025  -0.000  -0.018  -0.017  -0.014   0.014   0.016   0.013  -0.000  -0.000  -0.000  -0.003   0.001  -0.003  -0.006
 -0.000   0.000   0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.001   0.001   0.000  -0.005  -0.001  -0.004   0.001   0.001   0.002  -0.000  -0.000  -0.000  -0.001  -0.001   0.000   0.000
 -0.000   0.001   0.000  -0.001  -0.004  -0.002   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.000   0.000   0.003   0.000   0.005  -0.001  -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001   0.001
  0.000  -0.001  -0.000  -0.001  -0.010  -0.004   0.001   0.005   0.004  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.002
  0.000  -0.002  -0.000   0.002  -0.005  -0.008  -0.000   0.004   0.004   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.002
  0.000  -0.001  -0.000  -0.002  -0.001  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001  -0.056   0.001   0.048  -0.031  -0.046  -0.053   0.033   0.049   0.001  -0.001  -0.002   0.078   0.010   0.059   0.115
 -0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001
  0.001   0.048  -0.000  -0.031   0.027   0.032   0.032  -0.031  -0.037  -0.002   0.001   0.001  -0.049  -0.008  -0.039  -0.066
  0.000  -0.031   0.000   0.027  -0.036  -0.038  -0.031   0.030   0.035   0.001  -0.002  -0.002   0.048   0.015   0.041   0.086
 -0.000  -0.046   0.000   0.032  -0.038  -0.049  -0.037   0.035   0.046   0.001  -0.002  -0.003   0.063   0.012   0.049   0.105
 -0.001  -0.053   0.000   0.032  -0.031  -0.037  -0.032   0.035   0.043   0.001  -0.001  -0.001   0.054   0.009   0.043   0.072
 -0.000   0.033  -0.000  -0.031   0.030   0.035   0.035  -0.023  -0.031  -0.001   0.001   0.001  -0.052  -0.017  -0.044  -0.093
  0.000   0.049  -0.000  -0.037   0.035   0.046   0.043  -0.031  -0.041  -0.001   0.001   0.002  -0.068  -0.013  -0.053  -0.113
  0.000   0.001  -0.000  -0.002   0.001   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.001  -0.002
  0.000  -0.001   0.000   0.001  -0.002  -0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001   0.003
  0.000  -0.002   0.000   0.001  -0.002  -0.003  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.002   0.000   0.002   0.004
  0.000   0.078  -0.000  -0.049   0.048   0.063   0.054  -0.052  -0.068  -0.002   0.001   0.002  -0.092  -0.018  -0.071  -0.149
  0.000   0.010  -0.000  -0.008   0.015   0.012   0.009  -0.017  -0.013  -0.000   0.001   0.000  -0.018  -0.005  -0.015  -0.032
  0.000   0.059  -0.000  -0.039   0.041   0.049   0.043  -0.044  -0.053  -0.001   0.001   0.002  -0.071  -0.015  -0.056  -0.117
  0.000   0.115  -0.001  -0.066   0.086   0.105   0.072  -0.093  -0.113  -0.002   0.003   0.004  -0.149  -0.032  -0.117  -0.248
  0.000   0.067  -0.000  -0.045   0.050   0.053   0.049  -0.054  -0.057  -0.002   0.002   0.002  -0.081  -0.017  -0.064  -0.133
  0.000  -0.007   0.000   0.005  -0.004  -0.005  -0.005   0.004   0.005   0.000  -0.000  -0.000   0.013   0.002   0.007   0.017
  0.001  -0.002   0.000   0.002  -0.001  -0.001  -0.002   0.001   0.001   0.000  -0.000  -0.000   0.002   0.004   0.002   0.006
  0.000  -0.006   0.000   0.005  -0.004  -0.004  -0.005   0.004   0.004   0.000  -0.000  -0.000   0.008   0.002   0.011   0.015
  0.002  -0.014   0.000   0.010  -0.008  -0.010  -0.011   0.008   0.010   0.000  -0.000  -0.000   0.018   0.006   0.015   0.036
  0.001  -0.007   0.000   0.005  -0.004  -0.005  -0.005   0.004   0.005   0.000  -0.000  -0.000   0.010   0.003   0.007   0.017
 -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001  -0.001   0.000   0.001  -0.000  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001   0.000   0.001   0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001   0.001
 -0.000   0.001   0.000   0.002  -0.000   0.002   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.002
 -0.000   0.000   0.000   0.004   0.001   0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.002  -0.000  -0.001  -0.003
  0.000   0.001   0.000   0.002   0.003   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001  -0.002  -0.001
  0.000   0.000   0.000  -0.001   0.002  -0.003   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.002  -0.001
 -0.001   0.001  -0.000  -0.002   0.006   0.002   0.002   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.003  -0.006
 -0.001   0.003  -0.000  -0.004   0.003   0.007   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.004   0.000  -0.003  -0.009
 -0.001  -0.001  -0.000  -0.002  -0.000   0.002   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.003  -0.000   0.002  -0.001
 -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.001   0.001   0.003  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.001   0.004   0.002   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.003   0.003   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0064: real time      0.0064
    FORNL :  cpu time      0.2994: real time      0.3001
    STRESS:  cpu time      2.8678: real time      2.8758
    FORCOR:  cpu time      0.3985: real time      0.3994
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1019.71958  1019.71958  1019.71958
  Ewald    -717.65863  -460.44128 -3925.29504  -678.58980  -141.79384 -1725.41713
  Hartree 22432.71472 22589.33553 19590.28796  -725.17848  -168.03844 -1891.46803
  E(xc)   -4576.15958 -4576.59737 -4575.19424    -0.43748     0.40552    -0.53933
  Local  -37129.73663-37538.54602-31079.93407  1404.33076   311.10790  3636.48652
  n-local   460.14421   448.31563   435.11651     8.57868    -2.07322     4.53139
  augment  3752.28866  3752.73058  3753.16600    -0.07581    -1.12033    -6.51503
  Kinetic 14758.69655 14765.42531 14782.00989    -8.69636     1.55335   -17.07805
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00888    -0.05804    -0.12341    -0.06848     0.04094     0.00034
  in kB       0.00633    -0.04143    -0.08808    -0.04888     0.02922     0.00024
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2244.77
      direct lattice vectors                 reciprocal lattice vectors
    13.642852889  0.299623315  0.187581175     0.072411424  0.040902062 -0.000818923
    -6.563351354 11.616982231 -0.125886043    -0.001872496  0.085027005  0.000373803
     0.190625851 -0.057318364 13.992821604    -0.000987559  0.000216629  0.071479556

  length of vectors
    13.647431839 13.343451744 13.994237388     0.083168886  0.085048442  0.071486706


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.452E+03 0.659E+02 0.111E+03   -.460E+03 -.668E+02 -.121E+03   0.824E+01 0.864E+00 0.989E+01
   -.410E+02 0.278E+03 0.243E+03   0.351E+02 -.277E+03 -.241E+03   0.594E+01 -.122E+01 -.195E+01
   -.399E+02 -.244E+03 -.137E+03   0.399E+02 0.255E+03 0.139E+03   -.372E-01 -.114E+02 -.229E+01
   -.184E+03 -.302E+03 0.136E+03   0.183E+03 0.304E+03 -.137E+03   0.907E+00 -.152E+01 0.625E+00
   -.233E+03 0.140E+03 -.107E+04   0.239E+03 -.131E+03 0.110E+04   -.560E+01 -.837E+01 -.337E+02
   -.361E+02 -.295E+03 -.219E+03   0.345E+02 0.295E+03 0.222E+03   0.156E+01 0.438E+00 -.270E+01
   -.285E+03 -.202E+03 0.266E+03   0.286E+03 0.202E+03 -.267E+03   -.179E+01 -.145E+00 0.108E+01
   -.890E+00 0.402E+03 0.354E+03   -.733E+01 -.394E+03 -.342E+03   0.822E+01 -.762E+01 -.117E+02
   0.244E+02 0.341E+03 0.218E+03   -.237E+02 -.340E+03 -.217E+03   -.733E+00 -.171E+01 -.964E+00
   -.195E+03 -.170E+03 0.630E+02   0.195E+03 0.164E+03 -.684E+02   -.596E+00 0.611E+01 0.539E+01
   0.560E+02 0.297E+03 0.147E+03   -.445E+02 -.297E+03 -.148E+03   -.115E+02 -.372E+00 0.109E+01
   -.228E+03 -.842E+02 -.258E+03   0.234E+03 0.763E+02 0.258E+03   -.632E+01 0.792E+01 -.891E-01
   0.186E+02 -.254E+03 -.134E+03   -.229E+02 0.253E+03 0.133E+03   0.430E+01 0.121E+01 0.470E+00
   0.252E+03 -.290E+02 0.273E+03   -.252E+03 0.310E+02 -.266E+03   0.667E+00 -.200E+01 -.708E+01
   -.281E+03 -.134E+03 0.178E+03   0.281E+03 0.133E+03 -.187E+03   0.477E+00 0.600E+00 0.861E+01
   0.554E+01 0.383E+03 0.305E+03   -.166E+01 -.387E+03 -.312E+03   -.388E+01 0.369E+01 0.657E+01
   -.164E+03 0.210E+02 -.318E+03   0.164E+03 -.249E+02 0.318E+03   -.491E+00 0.381E+01 0.236E-02
   -.327E+03 0.176E+03 -.263E+03   0.327E+03 -.180E+03 0.255E+03   -.428E+00 0.428E+01 0.844E+01
   0.252E+03 -.369E+02 0.298E+03   -.253E+03 0.402E+02 -.286E+03   0.734E+00 -.329E+01 -.120E+02
   0.300E+03 -.232E+03 0.179E+03   -.291E+03 0.228E+03 -.189E+03   -.900E+01 0.314E+01 0.966E+01
   -.281E+02 -.290E+03 -.244E+03   0.178E+02 0.293E+03 0.246E+03   0.103E+02 -.239E+01 -.123E+01
   0.216E+03 0.153E+03 -.144E+03   -.216E+03 -.147E+03 0.149E+03   0.265E+00 -.609E+01 -.447E+01
   -.197E+02 -.367E+03 -.320E+03   0.194E+02 0.364E+03 0.308E+03   0.307E+00 0.337E+01 0.116E+02
   0.137E+03 0.549E+02 -.871E+02   -.140E+03 -.540E+02 0.923E+02   0.288E+01 -.994E+00 -.550E+01
   0.546E+02 0.172E+03 -.915E+02   -.522E+02 -.176E+03 0.911E+02   -.249E+01 0.355E+01 0.359E+00
   -.776E+02 -.201E+03 -.111E+03   0.820E+02 0.202E+03 0.108E+03   -.457E+01 -.124E+01 0.313E+01
   0.784E+02 -.126E+03 0.115E+03   -.824E+02 0.129E+03 -.112E+03   0.423E+01 -.310E+01 -.351E+01
   0.123E+03 -.121E+03 0.207E+03   -.125E+03 0.120E+03 -.206E+03   0.255E+01 0.529E+00 -.113E+01
   -.769E+02 0.523E+02 -.125E+03   0.769E+02 -.510E+02 0.132E+03   -.578E-01 -.136E+01 -.672E+01
   -.106E+03 0.131E+03 -.114E+03   0.102E+03 -.129E+03 0.109E+03   0.426E+01 -.154E+01 0.534E+01
   -.794E+02 0.102E+03 -.107E+03   0.782E+02 -.102E+03 0.105E+03   0.123E+01 -.133E+00 0.124E+01
   0.837E+02 0.114E+03 0.101E+03   -.815E+02 -.116E+03 -.960E+02   -.230E+01 0.148E+01 -.532E+01
   -.115E+03 -.714E+02 0.896E+02   0.112E+03 0.756E+02 -.874E+02   0.323E+01 -.432E+01 -.241E+01
   -.961E+02 -.483E+01 0.104E+03   0.974E+02 0.272E+01 -.103E+03   -.141E+01 0.219E+01 -.160E+01
   0.134E+03 -.807E+01 -.929E+02   -.129E+03 0.282E+01 0.918E+02   -.577E+01 0.548E+01 0.116E+01
   0.611E+02 -.680E+02 0.910E+02   -.596E+02 0.681E+02 -.972E+02   -.149E+01 -.165E-01 0.655E+01
   0.904E+02 0.992E+02 -.469E+02   -.883E+02 -.949E+02 0.484E+02   -.213E+01 -.452E+01 -.151E+01
   -.139E+03 0.225E+03 -.120E+03   0.178E+03 -.224E+03 0.121E+03   -.392E+02 -.125E+01 -.420E+00
   -.221E+03 0.216E+03 -.897E+02   0.240E+03 -.234E+03 0.854E+02   -.190E+02 0.173E+02 0.434E+01
   0.105E+03 -.127E+03 -.332E+03   -.886E+02 0.137E+03 0.359E+03   -.161E+02 -.964E+01 -.272E+02
   -.626E+02 -.240E+03 0.352E+03   0.786E+02 0.245E+03 -.376E+03   -.161E+02 -.452E+01 0.244E+02
   0.271E+03 -.421E+02 0.348E+03   -.286E+03 0.620E+02 -.374E+03   0.152E+02 -.200E+02 0.267E+02
   -.328E+02 -.323E+02 -.270E+03   0.578E+02 0.456E+02 0.284E+03   -.251E+02 -.133E+02 -.139E+02
   -.786E+02 -.996E+02 0.277E+03   0.998E+02 0.803E+02 -.293E+03   -.212E+02 0.193E+02 0.165E+02
   0.713E+02 -.175E+03 -.166E+03   -.430E+02 0.195E+03 0.167E+03   -.284E+02 -.198E+02 -.660E+00
   0.250E+03 -.222E+03 0.128E+03   -.269E+03 0.240E+03 -.127E+03   0.199E+02 -.184E+02 -.143E+01
   0.150E+03 -.161E+03 0.104E+03   -.164E+03 0.182E+03 -.995E+02   0.143E+02 -.212E+02 -.480E+01
   -.312E+03 -.115E+03 -.258E+03   0.319E+03 0.882E+02 0.259E+03   -.767E+01 0.268E+02 -.820E+00
   -.101E+03 -.757E+02 0.431E+03   0.125E+03 0.661E+02 -.448E+03   -.242E+02 0.964E+01 0.168E+02
   0.768E+02 0.837E+02 -.339E+03   -.960E+02 -.657E+02 0.360E+03   0.192E+02 -.181E+02 -.218E+02
   -.605E+02 0.114E+03 0.264E+03   0.367E+02 -.129E+03 -.281E+03   0.238E+02 0.147E+02 0.169E+02
   0.694E+02 0.126E+03 -.402E+03   -.888E+02 -.114E+03 0.431E+03   0.195E+02 -.121E+02 -.298E+02
   -.591E+02 0.132E+03 0.217E+03   0.380E+02 -.140E+03 -.227E+03   0.212E+02 0.840E+01 0.981E+01
   0.107E+03 0.125E+03 -.316E+03   -.127E+03 -.110E+03 0.338E+03   0.200E+02 -.151E+02 -.214E+02
   0.960E+02 0.131E+03 0.459E+03   -.101E+03 -.140E+03 -.483E+03   0.513E+01 0.922E+01 0.241E+02
   -.129E+03 -.515E+02 -.189E+03   0.125E+03 0.481E+02 0.209E+03   0.415E+01 0.346E+01 -.200E+02
   -.592E+02 -.111E+03 -.166E+03   0.540E+02 0.110E+03 0.177E+03   0.521E+01 0.140E+01 -.111E+02
   0.368E+03 0.101E+03 0.173E+03   -.393E+03 -.130E+03 -.180E+03   0.247E+02 0.290E+02 0.720E+01
   -.662E+02 0.485E+03 0.267E+02   0.828E+02 -.513E+03 -.195E+02   -.166E+02 0.283E+02 -.725E+01
   -.341E+03 -.230E+03 -.552E+02   0.348E+03 0.242E+03 0.716E+02   -.718E+01 -.126E+02 -.165E+02
   0.282E+03 0.149E+03 0.175E+03   -.301E+03 -.179E+03 -.184E+03   0.185E+02 0.297E+02 0.926E+01
   -.173E+03 0.295E+03 0.416E+02   0.207E+03 -.309E+03 -.388E+02   -.345E+02 0.136E+02 -.274E+01
   0.331E+03 -.197E+03 -.132E+03   -.352E+03 0.188E+03 0.161E+03   0.206E+02 0.880E+01 -.292E+02
   -.611E+02 0.408E+03 -.548E+02   0.831E+02 -.424E+03 0.730E+02   -.221E+02 0.162E+02 -.182E+02
   0.517E+02 -.416E+03 0.915E+02   -.734E+02 0.430E+03 -.116E+03   0.217E+02 -.141E+02 0.250E+02
   -.349E+03 0.142E+03 0.484E+02   0.375E+03 -.133E+03 -.694E+02   -.264E+02 -.932E+01 0.210E+02
   0.918E+02 -.416E+03 0.137E+03   -.114E+03 0.435E+03 -.164E+03   0.219E+02 -.185E+02 0.267E+02
   0.910E+02 -.363E+03 0.209E+02   -.119E+03 0.381E+03 -.355E+02   0.283E+02 -.184E+02 0.146E+02
   -.321E+03 -.316E+03 -.245E+03   0.334E+03 0.333E+03 0.262E+03   -.130E+02 -.169E+02 -.171E+02
   -.367E+03 0.259E+02 -.752E+02   0.393E+03 -.450E+01 0.677E+02   -.257E+02 -.215E+02 0.752E+01
   0.309E+03 0.242E+03 -.236E+02   -.292E+03 -.269E+03 0.366E+01   -.167E+02 0.274E+02 0.200E+02
   0.112E+03 0.184E+03 0.163E+03   -.112E+03 -.188E+03 -.175E+03   0.481E+00 0.426E+01 0.116E+02
   0.913E+02 0.190E+03 0.213E+03   -.115E+03 -.180E+03 -.214E+03   0.241E+02 -.994E+01 0.142E+01
   -.922E+02 -.273E+03 -.257E+03   0.102E+03 0.284E+03 0.268E+03   -.971E+01 -.110E+02 -.109E+02
   -.729E+02 -.347E+03 -.379E+03   0.743E+02 0.363E+03 0.397E+03   -.142E+01 -.169E+02 -.179E+02
   0.241E+03 0.177E+03 -.295E+03   -.271E+03 -.161E+03 0.315E+03   0.305E+02 -.158E+02 -.198E+02
   -.100E+03 0.238E+03 0.362E+03   0.918E+02 -.254E+03 -.393E+03   0.844E+01 0.160E+02 0.314E+02
   -.158E+03 -.296E+03 0.366E+03   0.174E+03 0.298E+03 -.396E+03   -.165E+02 -.218E+01 0.299E+02
   0.115E+03 0.360E+03 -.315E+03   -.135E+03 -.363E+03 0.332E+03   0.200E+02 0.260E+01 -.167E+02
   0.723E+02 0.388E+03 0.254E+03   -.748E+02 -.407E+03 -.263E+03   0.250E+01 0.187E+02 0.924E+01
   0.170E+03 0.972E+02 -.272E+03   -.186E+03 -.106E+03 0.305E+03   0.155E+02 0.918E+01 -.329E+02
   -.985E+02 -.837E+02 0.363E+03   0.117E+03 0.606E+02 -.389E+03   -.181E+02 0.232E+02 0.263E+02
   -.364E+03 -.981E+02 0.466E+03   0.383E+03 0.981E+02 -.491E+03   -.194E+02 -.559E-01 0.252E+02
   -.115E+02 -.289E+03 -.388E+03   0.351E+02 0.303E+03 0.415E+03   -.237E+02 -.144E+02 -.272E+02
   0.980E+02 0.370E+03 0.386E+03   -.108E+03 -.386E+03 -.403E+03   0.965E+01 0.161E+02 0.163E+02
   0.150E+03 -.409E+02 0.333E+03   -.140E+03 0.626E+02 -.351E+03   -.107E+02 -.218E+02 0.175E+02
   -.132E+03 -.131E+02 -.392E+03   0.124E+03 -.749E+01 0.416E+03   0.737E+01 0.207E+02 -.238E+02
   0.275E+03 -.152E+03 0.332E+03   -.274E+03 0.179E+03 -.342E+03   -.120E+01 -.267E+02 0.969E+01
   0.877E+02 0.550E+02 0.308E+03   -.699E+02 -.355E+02 -.323E+03   -.178E+02 -.196E+02 0.148E+02
   -.110E+03 -.250E+02 -.337E+03   0.971E+02 0.564E+01 0.357E+03   0.127E+02 0.194E+02 -.191E+02
   -.256E+03 0.113E+03 -.297E+03   0.255E+03 -.139E+03 0.312E+03   0.127E+01 0.265E+02 -.146E+02
   0.329E+03 -.347E+03 0.134E+03   -.349E+03 0.364E+03 -.143E+03   0.192E+02 -.174E+02 0.906E+01
   0.214E+03 -.399E+03 0.606E+02   -.223E+03 0.421E+03 -.636E+02   0.946E+01 -.219E+02 0.303E+01
   0.755E+02 0.162E+03 -.178E+03   -.674E+02 -.161E+03 0.174E+03   -.812E+01 -.167E+01 0.438E+01
   -.186E+03 -.365E+02 -.232E+03   0.188E+03 0.350E+02 0.227E+03   -.226E+01 0.147E+01 0.477E+01
   0.633E+02 0.326E+03 0.415E+01   -.730E+02 -.314E+03 -.272E+02   0.972E+01 -.111E+02 0.231E+02
   0.295E+03 0.212E+03 -.848E+02   -.317E+03 -.228E+03 0.646E+02   0.216E+02 0.155E+02 0.202E+02
   -.348E+03 -.276E+02 -.613E+02   0.368E+03 0.328E+02 0.374E+02   -.196E+02 -.518E+01 0.240E+02
   -.378E+03 -.366E+02 -.206E+02   0.396E+03 0.495E+02 -.829E+01   -.176E+02 -.130E+02 0.290E+02
   0.104E+03 -.338E+03 -.318E+02   -.116E+03 0.347E+03 0.543E+01   0.112E+02 -.976E+01 0.264E+02
   0.341E+03 0.187E+01 0.440E+02   -.361E+03 -.117E+02 -.173E+02   0.196E+02 0.984E+01 -.267E+02
   -.942E+01 0.119E+03 0.139E+02   0.505E+01 -.117E+03 0.132E+02   0.439E+01 -.201E+01 -.272E+02
   0.645E+03 -.215E+02 0.119E+03   -.681E+03 0.139E+02 -.951E+02   0.361E+02 0.758E+01 -.240E+02
   0.300E+03 0.473E+02 0.983E+01   -.328E+03 -.600E+02 -.131E+02   0.283E+02 0.127E+02 0.325E+01
   -.331E+03 0.342E+03 -.105E+03   0.348E+03 -.358E+03 0.113E+03   -.172E+02 0.154E+02 -.870E+01
   -.225E+03 0.509E+03 -.341E+02   0.237E+03 -.534E+03 0.383E+02   -.112E+02 0.256E+02 -.420E+01
   -.213E+03 -.208E+03 0.637E+02   0.226E+03 0.210E+03 -.381E+02   -.129E+02 -.226E+01 -.257E+02
   -.239E+03 -.180E+03 0.998E+02   0.256E+03 0.191E+03 -.782E+02   -.179E+02 -.113E+02 -.217E+02
   0.107E+02 -.399E+02 -.944E+02   -.202E+02 0.274E+02 0.980E+02   0.951E+01 0.125E+02 -.363E+01
 -----------------------------------------------------------------------------------------------
   -.200E+02 -.810E+01 -.179E+02   0.462E-12 0.206E-12 0.355E-12   0.202E+02 0.734E+01 0.176E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.31839      4.00212      5.38221        -0.016153     -0.001774      0.004847
     -1.12229      5.13408      7.59978        -0.000996     -0.000549     -0.006775
     12.04652      3.00546      1.46885        -0.004511      0.002400     -0.011609
      3.26502      7.74402      7.91927         0.011169      0.001093      0.003453
      4.58820      3.98213      8.22048        -0.002469      0.000525     -0.000728
     -1.13803     10.33842     10.68409        -0.026894      0.005315     -0.015698
      8.46017      6.74407      3.19612        -0.015713      0.010675     -0.010311
      8.35507      1.60982      3.29292        -0.003277     -0.001341     -0.006254
      8.71582      9.10665     12.79821        -0.006829     -0.001498      0.000655
     -3.53442     11.39869     12.58482         0.014719      0.000267      0.000507
      5.62395      8.84092     12.66585         0.001171     -0.002226     -0.000068
     -5.08886      9.09849      1.66110        -0.000994      0.002068      0.004204
      1.57138      2.89959      1.30072         0.000464     -0.004134     -0.000250
     12.30633      2.85436     12.46462        -0.002156      0.003239     -0.004033
      9.86461      4.26953      3.37696        -0.003653      0.004235     -0.008044
      5.27604      1.70291      3.17544        -0.003588      0.008628     -0.003899
      1.65271      5.13125     10.99644        -0.003393     -0.009799     -0.002725
      8.72038      1.36673      6.21903         0.006128      0.001848      0.002264
     -1.08451     10.46541      7.64000         0.013711     -0.000124     -0.000701
      5.47881      6.81502      3.27137        -0.003427     -0.003181      0.000188
      1.87546     10.50148     10.94634         0.000767     -0.001924      0.002620
     -2.60658      7.80671     10.57882         0.000972     -0.001969     -0.005576
      8.66418      6.57803      6.35628         0.005733      0.001452      0.003276
     -1.37001      5.04947     10.75052         0.017498     -0.032296     -0.006290
      5.57774      1.59102      6.41182         0.010813      0.000116      0.006763
      5.69971      6.44162      6.52708         0.002886     -0.007461      0.013968
     -2.65325      7.72751      7.42692         0.007027      0.001808     -0.022855
      3.61917      4.32190      2.79980        -0.014480      0.012323     -0.004451
      3.25256      7.74072     11.11480        -0.009932     -0.011790      0.007714
     10.25316      4.11188      6.47748         0.008958     -0.005881     -0.004095
      2.97246      0.26373      1.83407        -0.000939      0.003102      0.014828
      1.80817      5.23951      7.76829         0.006266     -0.001028      0.004584
      2.06132     10.40373      7.76102         0.004977      0.007548     -0.005007
      1.87046      2.45819     12.18727        -0.024407      0.006936     -0.007884
      5.33526      9.38005      1.72741         0.004581      0.003198      0.008918
      4.29205     11.65937     12.32423         0.006989      0.035646     -0.006625
     10.64528      0.40865      1.46576         0.006163     -0.001878      0.002618
     11.89871      1.25162      1.44637        -0.006691     -0.009540     -0.000498
     -1.14534      8.71307     10.46931        -0.001220     -0.019029     -0.004134
     -0.01798      5.26006     11.43300        -0.010267      0.002886     -0.003309
     -1.61147      6.56743      7.03396         0.000934      0.003443     -0.002189
      2.14439      6.70161      7.31294         0.011757      0.010534     -0.004956
      7.05838      1.81499      6.66494        -0.015554      0.002928     -0.000418
      5.11023     10.42422     12.07004         0.012497     -0.019074     -0.005915
      6.76484      9.83340      1.76548        -0.004991      0.000828      0.001813
     -4.98142     10.43988     12.65508        -0.008025     -0.009657      0.005243
      8.51661      3.17801      3.49535        -0.005643      0.003166      0.001429
      5.38946      4.90609      6.77260         0.002600      0.005253     -0.006980
      4.70277      3.24879      2.54889         0.010123     -0.011662      0.005187
      2.45580      8.94695     11.53802        -0.010464      0.007735      0.008770
      0.63788     10.09573      7.35226        -0.003070     -0.007707     -0.009407
      9.34339      5.13932      7.15617        -0.002800      0.013080      0.001790
      0.35649      2.33230     12.00453         0.036990     -0.009919     -0.009873
      2.08884      1.47846      2.14773         0.002661     -0.004599     -0.001339
      6.97687      6.54236      2.54966        -0.007936      0.001209      0.008890
     11.11710      3.36826      2.66587        -0.013288      0.003387      0.002952
     -2.25450     10.72090     11.73519        -0.008291     -0.001406      0.005236
     -1.90318      3.65894     11.02392         0.001888      0.035209     -0.016715
     -1.98882      3.89149      7.04789         0.009039      0.005792     -0.004258
      4.71155      7.23874      7.43370         0.001489      0.000585      0.004864
      5.14798      0.15437      6.58788         0.009076      0.002027     -0.001940
      4.67247      7.76916     11.62030         0.005603      0.004296      0.013136
      4.91841      8.44252      2.84064        -0.000402      0.008386     -0.000205
      4.23019      0.39789      2.71409        -0.001185      0.003338      0.004311
     -3.85557      7.57446      6.51293        -0.000183     -0.001062     -0.009355
      2.37113      3.61471     11.30139        -0.006957     -0.009792     -0.003606
      2.51392      4.29807      1.76802         0.003676      0.001384      0.002301
      2.97146     11.69057     11.60611        -0.009173     -0.013451     -0.003710
      8.83706      8.30411      3.12420        -0.005417     -0.008347      0.005027
      2.63328     11.63150      7.10379        -0.001850     -0.006406      0.005255
      2.91538      4.29329      7.30760        -0.000765      0.002634     -0.003550
     -3.95549      8.29480     11.45504         0.009548     -0.002514     -0.008024
      9.41623      1.01212      2.08265        -0.003202      0.001303      0.003997
     -0.08602      3.05223      1.54261         0.002191      0.003335      0.011071
      0.28111     10.84285     11.25510         0.023714      0.005037      0.013841
     -2.33230      6.12944     11.11074        -0.029927      0.048414      0.000304
      0.45026      4.89842      7.10130         0.009079      0.004364     -0.007270
      2.94849      9.17729      7.26512         0.013124     -0.005107     -0.005186
      4.77874      2.50057      7.40443         0.002465     -0.002351     -0.001159
      7.24733      8.50571     12.51153         0.004768      0.005746     -0.000828
      4.39930     10.67959      2.05775        -0.001719      0.006548      0.003213
      2.58213      1.20484     11.75870         0.009811     -0.022814      0.001209
      9.55869      5.75288      2.58229         0.002289     -0.010664     -0.000595
      7.05001      6.79850      7.08053        -0.002840     -0.006612     -0.000269
      6.87810      1.24097      2.82259         0.007541     -0.001160     -0.000550
     -1.94132      9.02570      7.12399        -0.002440     -0.010354     -0.005447
      2.57491      6.46816     11.56602         0.014594      0.020891      0.006602
      4.25605      5.70582      2.76729        -0.007058      0.006554      0.006687
     11.63528      1.27920     12.15975        -0.031820     -0.051434      0.005134
     -4.33027     10.61526      2.09113         0.003537     -0.003236     -0.000472
      9.75329      2.69891      6.70825         0.005891      0.009684     -0.001633
     11.75972      3.35830     13.99266         0.007561      0.005617      0.019246
     -1.37751     11.01103      9.20997         0.011367     -0.008412      0.004258
     -1.09364      5.12259      9.19699         0.000240      0.003027     -0.004875
      3.28482      7.71610      9.52373        -0.003946      0.000982      0.003704
      5.16795      2.11956      5.00161         0.001445      0.004280      0.004309
      4.86845      8.89827      0.36096        -0.000310      0.002009     -0.005429
      3.35798      0.27133      0.35629         0.007060     -0.000654     -0.010321
     10.53275      4.46437      5.04850        -0.002517      0.001510     -0.003755
      5.38850      6.74325      5.08765        -0.000874      0.002934     -0.003954
     -3.05539      7.51767      8.85976        -0.001878      0.002417      0.024212
      1.66989      5.26201      9.25240         0.003897      0.005805     -0.013984
      2.97734      4.04791      4.17949        -0.005114     -0.001739      0.009330
      3.84909     11.60624     13.87409         0.002558     -0.009486      0.005603
     -4.62793      8.48650      0.11797         0.001300     -0.003972     -0.003439
      8.81608      0.81745      4.61203         0.000103     -0.001081      0.006598
      2.27898     10.45391      9.24728        -0.005907     -0.002581      0.014933
      2.20011      2.80271     13.62262        -0.011541      0.000008     -0.003899
      8.28636      6.29206      4.75639        -0.004332     -0.006317      0.005457
 -----------------------------------------------------------------------------------
    total drift:                                0.210585     -0.756475     -0.333860


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1000.95462205 eV

  energy  without entropy=    -1000.93018680  energy(sigma->0) =    -1000.94240442
 
 d Force = 0.1328624E-03[ 0.107E-03, 0.159E-03]  d Energy = 0.1126209E-03 0.202E-04
 d Force =-0.8807451E+00[-0.882E+00,-0.880E+00]  d Ewald  =-0.9098876E+00 0.291E-01


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


    POTLOK:  cpu time      2.2339: real time      2.2403


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


 stress matrix after NEB project (eV)
      0.00888     -0.06786      0.00034
     -0.06848     -0.05804      0.04242
      0.00183      0.04094     -0.12341
  FORCES: max atom, RMS     0.060699    0.016589
  FORCE total and by dimension    0.173198    0.051434
  Stress total and by dimension    0.177350    0.123412


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


    WAVPRE:  cpu time      0.0163: real time      0.0165
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      42656.30 KBytes
  max/ min on nodes  :       1663.80        922.60

    ORTHCH:  cpu time      0.1748: real time      0.1752
    POTLOK:  cpu time      2.2132: real time      2.2191
    EDDIAG:  cpu time      0.5222: real time      0.5239
     LOOP+:  cpu time    212.4224: real time    213.0313


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.7596: real time      2.7669
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7670: real time      2.7744

 eigenvalue-minimisations  :  2870
 total energy-change (2. order) : 0.2187684E-04  (-0.3564085E-03)
 number of electron     770.9999817 magnetization      -0.4080192
 augmentation part      163.9616573 magnetization      -0.3638048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.58091589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68070957
  PAW double counting   =     84635.37544833   -92070.74431930
  entropy T*S    EENTRO =        -0.02446030
  eigenvalues    EBANDS =    -21653.81870120
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95460010 eV

  energy without entropy =    -1000.93013980  energy(sigma->0) =    -1000.94236995


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




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


    TRIAL :  cpu time      3.1683: real time      3.1773
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.1697: real time      3.1792

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.2157749E-04  (-0.2157906E-04)
 number of electron     770.9999817 magnetization      -0.4080192
 augmentation part      163.9616573 magnetization      -0.3638048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.58091589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68070957
  PAW double counting   =     84635.37544833   -92070.74431930
  entropy T*S    EENTRO =        -0.02446030
  eigenvalues    EBANDS =    -21653.81872278
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462167 eV

  energy without entropy =    -1000.93016138  energy(sigma->0) =    -1000.94239153


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




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


    TRIAL :  cpu time      3.3033: real time      3.3127
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3046: real time      3.3145

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.1423396E-05  (-0.1421339E-05)
 number of electron     770.9999817 magnetization      -0.4080192
 augmentation part      163.9616573 magnetization      -0.3638048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.58091589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68070957
  PAW double counting   =     84635.37544833   -92070.74431930
  entropy T*S    EENTRO =        -0.02446030
  eigenvalues    EBANDS =    -21653.81872420
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462310 eV

  energy without entropy =    -1000.93016280  energy(sigma->0) =    -1000.94239295


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




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


    TRIAL :  cpu time      2.6641: real time      2.6714
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6655: real time      2.6732

 eigenvalue-minimisations  :  2750
 total energy-change (2. order) :-0.1108856E-06  (-0.1119065E-06)
 number of electron     770.9999817 magnetization      -0.4080192
 augmentation part      163.9616573 magnetization      -0.3638048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.58091589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68070957
  PAW double counting   =     84635.37544833   -92070.74431930
  entropy T*S    EENTRO =        -0.02446030
  eigenvalues    EBANDS =    -21653.81872431
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462321 eV

  energy without entropy =    -1000.93016291  energy(sigma->0) =    -1000.94239306


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




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


    TRIAL :  cpu time      2.1862: real time      2.1923
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      2.3267: real time      2.3335

 eigenvalue-minimisations  :  2050
 total energy-change (2. order) :-0.2300658E-07  (-0.2267980E-07)
 number of electron     770.9999816 magnetization      -0.4066954
 augmentation part      163.9612237 magnetization      -0.3633598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.58091589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68070957
  PAW double counting   =     84635.37544833   -92070.74431930
  entropy T*S    EENTRO =        -0.02446030
  eigenvalues    EBANDS =    -21653.81872434
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462323 eV

  energy without entropy =    -1000.93016294  energy(sigma->0) =    -1000.94239308


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




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


    POTLOK:  cpu time      0.4608: real time      0.4619
    SETDIJ:  cpu time      1.7486: real time      1.7534
    TRIAL :  cpu time      1.9234: real time      1.9290
    CORREC:  cpu time      3.1085: real time      3.1173
    CHARGE:  cpu time      0.1438: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.3860: real time      7.4070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1015067E-04  (-0.2303722E-05)
 number of electron     770.9999816 magnetization      -0.4073621
 augmentation part      163.9609205 magnetization      -0.3635800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.66914149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68151422
  PAW double counting   =     84635.72290405   -92071.08649719
  entropy T*S    EENTRO =        -0.02444770
  eigenvalues    EBANDS =    -21653.73657107
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95461308 eV

  energy without entropy =    -1000.93016538  energy(sigma->0) =    -1000.94238923


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




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


    POTLOK:  cpu time      0.4743: real time      0.4758
    SETDIJ:  cpu time      1.7542: real time      1.7587
    TRIAL :  cpu time      1.9206: real time      1.9262
    CORREC:  cpu time      3.0910: real time      3.0998
    CHARGE:  cpu time      0.1510: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.3921: real time      7.4134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2477682E-05  (-0.1094972E-05)
 number of electron     770.9999816 magnetization      -0.4079537
 augmentation part      163.9611503 magnetization      -0.3637899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.56271297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67921537
  PAW double counting   =     84635.59677824   -92070.93256951
  entropy T*S    EENTRO =        -0.02443650
  eigenvalues    EBANDS =    -21653.86851768
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95461556 eV

  energy without entropy =    -1000.93017906  energy(sigma->0) =    -1000.94239731


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4919: real time      0.4931
    SETDIJ:  cpu time      1.7603: real time      1.7651
    TRIAL :  cpu time      1.9407: real time      1.9463
    CORREC:  cpu time      3.0887: real time      3.0973
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.4227: real time      7.4436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1049106E-05  (-0.3265683E-06)
 number of electron     770.9999816 magnetization      -0.4078140
 augmentation part      163.9610290 magnetization      -0.3637424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.55783956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68070426
  PAW double counting   =     84635.56871555   -92070.92999019
  entropy T*S    EENTRO =        -0.02443914
  eigenvalues    EBANDS =    -21653.84940886
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95461661 eV

  energy without entropy =    -1000.93017746  energy(sigma->0) =    -1000.94239704


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4301: real time      0.4313
    SETDIJ:  cpu time      1.8490: real time      1.8539
    TRIAL :  cpu time      1.9169: real time      1.9225
    CORREC:  cpu time      2.6407: real time      2.6481
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      6.9780: real time      6.9978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2699671E-06  ( 0.4408482E-07)
 number of electron     770.9999816 magnetization      -0.4075493
 augmentation part      163.9610761 magnetization      -0.3636533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.54827043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67992989
  PAW double counting   =     84635.56344460   -92070.91183742
  entropy T*S    EENTRO =        -0.02444415
  eigenvalues    EBANDS =    -21653.87108307
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95461688 eV

  energy without entropy =    -1000.93017272  energy(sigma->0) =    -1000.94239480


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4294: real time      0.4306
    SETDIJ:  cpu time      1.7578: real time      1.7625
    TRIAL :  cpu time      1.9264: real time      1.9321
    CORREC:  cpu time      2.6668: real time      2.6741
    CHARGE:  cpu time      0.1605: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      6.9417: real time      6.9614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8463394E-06  ( 0.2888758E-08)
 number of electron     770.9999816 magnetization      -0.4075643
 augmentation part      163.9610643 magnetization      -0.3636559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.57875062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68040064
  PAW double counting   =     84635.59967456   -92070.95144206
  entropy T*S    EENTRO =        -0.02444387
  eigenvalues    EBANDS =    -21653.83769478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95461772 eV

  energy without entropy =    -1000.93017385  energy(sigma->0) =    -1000.94239579


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4882: real time      0.4895
    SETDIJ:  cpu time      1.7600: real time      1.7648
    TRIAL :  cpu time      1.9235: real time      1.9292
    CORREC:  cpu time      2.6120: real time      2.6192
    CHARGE:  cpu time      0.1410: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time      6.9255: real time      6.9452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2044791E-05  ( 0.6118932E-08)
 number of electron     770.9999816 magnetization      -0.4077173
 augmentation part      163.9610531 magnetization      -0.3637065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.57688246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68039377
  PAW double counting   =     84635.59501414   -92070.94538415
  entropy T*S    EENTRO =        -0.02444097
  eigenvalues    EBANDS =    -21653.84095588
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95461977 eV

  energy without entropy =    -1000.93017879  energy(sigma->0) =    -1000.94239928


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4322: real time      0.4332
    SETDIJ:  cpu time      1.8401: real time      1.8451
    TRIAL :  cpu time      1.9494: real time      1.9551
    CORREC:  cpu time      2.6794: real time      2.6867
    CHARGE:  cpu time      0.1409: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      7.0430: real time      7.0626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9059295E-06  ( 0.1838309E-08)
 number of electron     770.9999816 magnetization      -0.4077411
 augmentation part      163.9610828 magnetization      -0.3637139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.56352600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68030071
  PAW double counting   =     84635.57642628   -92070.92629721
  entropy T*S    EENTRO =        -0.02444052
  eigenvalues    EBANDS =    -21653.85472217
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462067 eV

  energy without entropy =    -1000.93018015  energy(sigma->0) =    -1000.94240041


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4297: real time      0.4308
    SETDIJ:  cpu time      1.7539: real time      1.7586
    TRIAL :  cpu time      1.9171: real time      1.9228
    CORREC:  cpu time      2.6311: real time      2.6384
    CHARGE:  cpu time      0.1483: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time      6.8812: real time      6.9007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8913485E-06  ( 0.1371739E-08)
 number of electron     770.9999816 magnetization      -0.4077071
 augmentation part      163.9610685 magnetization      -0.3637018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.56798209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68054707
  PAW double counting   =     84635.57893884   -92070.93185889
  entropy T*S    EENTRO =        -0.02444117
  eigenvalues    EBANDS =    -21653.84746466
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462157 eV

  energy without entropy =    -1000.93018040  energy(sigma->0) =    -1000.94240098


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4322: real time      0.4332
    SETDIJ:  cpu time      1.7457: real time      1.7505
    TRIAL :  cpu time      1.9305: real time      1.9362
    CORREC:  cpu time      2.7075: real time      2.7150
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      6.9576: real time      6.9773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4540198E-06  ( 0.6500575E-09)
 number of electron     770.9999816 magnetization      -0.4076960
 augmentation part      163.9610713 magnetization      -0.3636976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.56877913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68048382
  PAW double counting   =     84635.58040094   -92070.93173828
  entropy T*S    EENTRO =        -0.02444138
  eigenvalues    EBANDS =    -21653.84818689
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462202 eV

  energy without entropy =    -1000.93018064  energy(sigma->0) =    -1000.94240133


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4301: real time      0.4311
    SETDIJ:  cpu time      1.7499: real time      1.7547
    TRIAL :  cpu time      1.9335: real time      1.9391
    CORREC:  cpu time      2.6451: real time      2.6525
    CHARGE:  cpu time      0.1435: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      6.9033: real time      6.9226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4140020E-06  ( 0.5720621E-09)
 number of electron     770.9999816 magnetization      -0.4077038
 augmentation part      163.9610665 magnetization      -0.3636998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.57075007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68053252
  PAW double counting   =     84635.58220937   -92070.93377364
  entropy T*S    EENTRO =        -0.02444123
  eigenvalues    EBANDS =    -21653.84603793
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462243 eV

  energy without entropy =    -1000.93018120  energy(sigma->0) =    -1000.94240182


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4295: real time      0.4305
    SETDIJ:  cpu time      1.7570: real time      1.7619
    TRIAL :  cpu time      1.9225: real time      1.9281
    CORREC:  cpu time      2.7506: real time      2.7590
    CHARGE:  cpu time      0.1654: real time      0.1658
    --------------------------------------------
      LOOP:  cpu time      7.0262: real time      7.0465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3946625E-06  ( 0.4627411E-09)
 number of electron     770.9999816 magnetization      -0.4076967
 augmentation part      163.9610700 magnetization      -0.3636970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.56986234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68052058
  PAW double counting   =     84635.58070949   -92070.93182516
  entropy T*S    EENTRO =        -0.02444136
  eigenvalues    EBANDS =    -21653.84736286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462283 eV

  energy without entropy =    -1000.93018146  energy(sigma->0) =    -1000.94240215


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4536
    SETDIJ:  cpu time      1.7831: real time      1.7880
    TRIAL :  cpu time      1.9278: real time      1.9334
    CORREC:  cpu time      2.6279: real time      2.6353
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      6.9350: real time      6.9544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4160975E-06  ( 0.3472279E-09)
 number of electron     770.9999816 magnetization      -0.4077047
 augmentation part      163.9610654 magnetization      -0.3636992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.57160871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68057105
  PAW double counting   =     84635.58223839   -92070.93368679
  entropy T*S    EENTRO =        -0.02444121
  eigenvalues    EBANDS =    -21653.84533451
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462324 eV

  energy without entropy =    -1000.93018203  energy(sigma->0) =    -1000.94240264


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4607: real time      0.4617
    SETDIJ:  cpu time      1.7495: real time      1.7543
    TRIAL :  cpu time      1.9148: real time      1.9204
    CORREC:  cpu time      2.6376: real time      2.6450
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      6.9038: real time      6.9236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4700269E-06  ( 0.2964799E-09)
 number of electron     770.9999816 magnetization      -0.4076981
 augmentation part      163.9610684 magnetization      -0.3636966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.57071435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68055894
  PAW double counting   =     84635.58078268   -92070.93182547
  entropy T*S    EENTRO =        -0.02444134
  eigenvalues    EBANDS =    -21653.84662299
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462371 eV

  energy without entropy =    -1000.93018238  energy(sigma->0) =    -1000.94240304


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




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4350: real time      0.4360
    SETDIJ:  cpu time      1.7625: real time      1.7673
    TRIAL :  cpu time      1.9261: real time      1.9316
    CORREC:  cpu time      2.6577: real time      2.6650
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      6.9273: real time      6.9468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4767062E-06  ( 0.2622495E-09)
 number of electron     770.9999816 magnetization      -0.4077052
 augmentation part      163.9610643 magnetization      -0.3636986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.57228509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68060351
  PAW double counting   =     84635.58217049   -92070.93350191
  entropy T*S    EENTRO =        -0.02444120
  eigenvalues    EBANDS =    -21653.84480853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462419 eV

  energy without entropy =    -1000.93018299  energy(sigma->0) =    -1000.94240359


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




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4329: real time      0.4340
    SETDIJ:  cpu time      1.7591: real time      1.7638
    TRIAL :  cpu time      1.9125: real time      1.9180
    CORREC:  cpu time      2.6276: real time      2.6347
    CHARGE:  cpu time      0.1412: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      6.8749: real time      6.8937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4684553E-06  ( 0.2348619E-09)
 number of electron     770.9999816 magnetization      -0.4076995
 augmentation part      163.9610667 magnetization      -0.3636963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.57150868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68059329
  PAW double counting   =     84635.58089043   -92070.93187006
  entropy T*S    EENTRO =        -0.02444131
  eigenvalues    EBANDS =    -21653.84592712
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462466 eV

  energy without entropy =    -1000.93018335  energy(sigma->0) =    -1000.94240400


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




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4628: real time      0.4639
    SETDIJ:  cpu time      1.8083: real time      1.8132
    TRIAL :  cpu time      1.9184: real time      1.9240
    CORREC:  cpu time      2.6099: real time      2.6167
    CHARGE:  cpu time      0.1407: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time      6.9411: real time      6.9607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4629255E-06  ( 0.2050887E-09)
 number of electron     770.9999816 magnetization      -0.4077056
 augmentation part      163.9610631 magnetization      -0.3636979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.57285555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68063145
  PAW double counting   =     84635.58205942   -92070.93327415
  entropy T*S    EENTRO =        -0.02444120
  eigenvalues    EBANDS =    -21653.84438367
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462512 eV

  energy without entropy =    -1000.93018393  energy(sigma->0) =    -1000.94240452


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




--------------------------------------- Iteration      7(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4325: real time      0.4335
    SETDIJ:  cpu time      1.7556: real time      1.7604
    TRIAL :  cpu time      1.9180: real time      1.9236
    CORREC:  cpu time      2.6482: real time      2.6552
    CHARGE:  cpu time      0.1403: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      6.8957: real time      6.9147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4706235E-06  ( 0.1805953E-09)
 number of electron     770.9999816 magnetization      -0.4077008
 augmentation part      163.9610649 magnetization      -0.3636959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.57222166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68062355
  PAW double counting   =     84635.58096902   -92070.93188409
  entropy T*S    EENTRO =        -0.02444129
  eigenvalues    EBANDS =    -21653.84530991
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462559 eV

  energy without entropy =    -1000.93018431  energy(sigma->0) =    -1000.94240495


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




--------------------------------------- Iteration      7(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4300: real time      0.4312
    SETDIJ:  cpu time      1.7633: real time      1.7681
    TRIAL :  cpu time      1.9218: real time      1.9275
    CORREC:  cpu time      2.6349: real time      2.6418
    CHARGE:  cpu time      0.1410: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      6.8919: real time      6.9112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4813628E-06  ( 0.1353876E-09)
 number of electron     770.9999816 magnetization      -0.4077060
 augmentation part      163.9610618 magnetization      -0.3636972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.57336607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68065626
  PAW double counting   =     84635.58192421   -92070.93303303
  entropy T*S    EENTRO =        -0.02444119
  eigenvalues    EBANDS =    -21653.84400486
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462607 eV

  energy without entropy =    -1000.93018488  energy(sigma->0) =    -1000.94240548


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




--------------------------------------- Iteration      7(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4836: real time      0.4851
    SETDIJ:  cpu time      1.7972: real time      1.8022
    TRIAL :  cpu time      2.0966: real time      2.1028
    CORREC:  cpu time      2.6634: real time      2.6704
    CHARGE:  cpu time      0.1430: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.1847: real time      7.2055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5771144E-06  ( 0.1081246E-09)
 number of electron     770.9999816 magnetization      -0.4077019
 augmentation part      163.9610634 magnetization      -0.3636955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.57283883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68064972
  PAW double counting   =     84635.58097133   -92070.93182028
  entropy T*S    EENTRO =        -0.02444127
  eigenvalues    EBANDS =    -21653.84478610
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462665 eV

  energy without entropy =    -1000.93018539  energy(sigma->0) =    -1000.94240602


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




--------------------------------------- Iteration      7(  25)  ---------------------------------------


    POTLOK:  cpu time      0.5033: real time      0.5045
    SETDIJ:  cpu time      2.1971: real time      2.2029
    TRIAL :  cpu time      2.1132: real time      2.1193
    CORREC:  cpu time      2.6832: real time      2.6922
    CHARGE:  cpu time      0.1410: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      7.6386: real time      7.6615

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6581977E-06  ( 0.1294671E-09)
 number of electron     770.9999816 magnetization      -0.4077064
 augmentation part      163.9610605 magnetization      -0.3636966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.57383698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68067847
  PAW double counting   =     84635.58176629   -92070.93278740
  entropy T*S    EENTRO =        -0.02444118
  eigenvalues    EBANDS =    -21653.84364511
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462731 eV

  energy without entropy =    -1000.93018613  energy(sigma->0) =    -1000.94240672


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




--------------------------------------- Iteration      7(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4784: real time      0.4799
    SETDIJ:  cpu time      1.7687: real time      1.7734
    TRIAL :  cpu time      2.1377: real time      2.1441
    CORREC:  cpu time      2.6528: real time      2.6597
    CHARGE:  cpu time      0.1423: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.1808: real time      7.2013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5052862E-06  ( 0.2076875E-09)
 number of electron     770.9999816 magnetization      -0.4077027
 augmentation part      163.9610620 magnetization      -0.3636951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.57336022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68067194
  PAW double counting   =     84635.58088692   -92070.93167009
  entropy T*S    EENTRO =        -0.02444125
  eigenvalues    EBANDS =    -21653.84435386
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462781 eV

  energy without entropy =    -1000.93018656  energy(sigma->0) =    -1000.94240719


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




--------------------------------------- Iteration      7(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4298: real time      0.4310
    SETDIJ:  cpu time      1.7663: real time      1.7711
    TRIAL :  cpu time      1.9458: real time      1.9515
    CORREC:  cpu time      2.6612: real time      2.6682
    CHARGE:  cpu time      0.1408: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time      6.9446: real time      6.9641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2959860E-06  ( 0.7185875E-09)
 number of electron     770.9999816 magnetization      -0.4077069
 augmentation part      163.9610592 magnetization      -0.3636961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.57427649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68069839
  PAW double counting   =     84635.58159682   -92070.93254735
  entropy T*S    EENTRO =        -0.02444117
  eigenvalues    EBANDS =    -21653.84329691
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462811 eV

  energy without entropy =    -1000.93018694  energy(sigma->0) =    -1000.94240753


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




--------------------------------------- Iteration      7(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4328: real time      0.4342
    SETDIJ:  cpu time      1.8053: real time      1.8103
    TRIAL :  cpu time      1.9255: real time      1.9310
    CORREC:  cpu time      3.1398: real time      3.1485
    EDDIAG:  cpu time      0.5091: real time      0.5103
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.9536: real time      7.9762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8875213E-07  (-0.1212204E-08)
 number of electron     770.9999816 magnetization      -0.4077063
 augmentation part      163.9610595 magnetization      -0.3636958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.72242281
  Ewald energy   TEWEN  =     -5102.84162572
  -Hartree energ DENC   =    -64612.57379567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68069065
  PAW double counting   =     84635.58073396   -92070.93145118
  entropy T*S    EENTRO =        -0.02444118
  eigenvalues    EBANDS =    -21653.84400348
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.95462820 eV

  energy without entropy =    -1000.93018702  energy(sigma->0) =    -1000.94240761


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


  average scaling for gradient   0.7720


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -89.9034       2 -54.7095       3 -51.7130       4 -55.0261       5 -53.5548
       6 -50.8004       7 -50.6572       8 -52.0869       9 -50.7514      10-103.9831
      11-105.3714      12-104.2912      13-104.5525      14-105.2515      15-103.9165
      16-105.5122      17-106.0401      18-105.7323      19-105.5581      20-105.3660
      21-105.2008      22-104.4489      23-105.3988      24 -85.2554      25 -85.7145
      26 -86.2073      27 -85.2620      28 -84.3817      29 -85.6367      30 -85.2123
      31 -83.9572      32 -86.5693      33 -85.5331      34 -84.2673      35 -85.3197
      36 -85.4696      37 -86.2633      38-126.0060      39-123.0197      40-125.5318
      41-126.4770      42-127.2703      43-125.7220      44-125.4491      45-125.0389
      46-123.0854      47-123.3841      48-126.9385      49-124.8572      50-125.5446
      51-125.5774      52-125.2908      53-124.7809      54-124.2490      55-123.0330
      56-123.2309      57-122.6566      58-125.2564      59-126.4514      60-127.1927
      61-125.6054      62-125.4828      63-125.2746      64-124.3733      65-125.2909
      66-124.9138      67-124.6086      68-125.3890      69-122.7269      70-125.5532
      71-126.6043      72-122.8772      73-126.2562      74-123.5153      75-123.1517
      76-124.9681      77-127.2550      78-126.7838      79-126.3977      80-123.1595
      81-126.9282      82-124.2643      83-122.5409      84-125.8798      85-123.7431
      86-125.4174      87-125.7411      88-124.8594      89-125.4883      90-124.1794
      91-125.4848      92-123.6611      93-123.2129      94-126.6143      95-126.9651
      96-126.1868      97-125.3755      98-124.1505      99-124.8893     100-126.0631
     101-125.0571     102-126.3581     103-124.7685     104-127.0653     105-123.0217
     106-123.8234     107-125.5619     108-124.5303     109-123.2903
 
 
 
 E-fermi :  -1.1840     XC(G=0):  -6.7885     alpha+bet : -6.2648

 Fermi energy:        -1.1839548758

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9785      1.00000
      2    -140.6647      1.00000
      3    -139.5097      1.00000
      4    -138.0241      1.00000
      5    -137.6361      1.00000
      6    -136.7303      1.00000
      7    -136.6803      1.00000
      8    -136.5824      1.00000
      9    -116.8646      1.00000
     10    -106.8630      1.00000
     11    -106.5564      1.00000
     12    -106.3802      1.00000
     13    -106.3366      1.00000
     14    -106.2230      1.00000
     15    -106.1937      1.00000
     16    -106.1930      1.00000
     17    -106.0765      1.00000
     18    -106.0212      1.00000
     19    -105.3748      1.00000
     20    -105.2708      1.00000
     21    -105.1179      1.00000
     22    -104.8059      1.00000
     23    -104.7393      1.00000
     24     -95.2149      1.00000
     25     -95.2004      1.00000
     26     -95.1780      1.00000
     27     -94.9048      1.00000
     28     -94.8805      1.00000
     29     -94.8668      1.00000
     30     -93.7742      1.00000
     31     -93.7533      1.00000
     32     -93.6260      1.00000
     33     -92.3100      1.00000
     34     -92.2028      1.00000
     35     -92.1991      1.00000
     36     -91.9329      1.00000
     37     -91.8169      1.00000
     38     -91.7968      1.00000
     39     -90.9584      1.00000
     40     -90.9442      1.00000
     41     -90.9325      1.00000
     42     -90.9116      1.00000
     43     -90.8959      1.00000
     44     -90.8757      1.00000
     45     -90.8291      1.00000
     46     -90.7965      1.00000
     47     -90.7658      1.00000
     48     -72.8058      1.00000
     49     -72.7527      1.00000
     50     -72.7266      1.00000
     51     -66.6358      1.00000
     52     -66.5787      1.00000
     53     -66.5575      1.00000
     54     -66.3113      1.00000
     55     -66.2961      1.00000
     56     -66.2472      1.00000
     57     -66.1433      1.00000
     58     -66.1188      1.00000
     59     -66.1179      1.00000
     60     -66.0654      1.00000
     61     -66.0566      1.00000
     62     -66.0200      1.00000
     63     -65.9804      1.00000
     64     -65.9639      1.00000
     65     -65.9630      1.00000
     66     -65.9617      1.00000
     67     -65.9305      1.00000
     68     -65.9242      1.00000
     69     -65.9064      1.00000
     70     -65.8731      1.00000
     71     -65.8722      1.00000
     72     -65.8307      1.00000
     73     -65.8167      1.00000
     74     -65.7832      1.00000
     75     -65.7708      1.00000
     76     -65.7663      1.00000
     77     -65.6941      1.00000
     78     -65.1289      1.00000
     79     -65.1033      1.00000
     80     -65.0759      1.00000
     81     -65.0483      1.00000
     82     -65.0124      1.00000
     83     -64.9370      1.00000
     84     -64.8919      1.00000
     85     -64.8426      1.00000
     86     -64.8008      1.00000
     87     -64.5599      1.00000
     88     -64.5438      1.00000
     89     -64.5091      1.00000
     90     -64.4988      1.00000
     91     -64.4687      1.00000
     92     -64.4234      1.00000
     93     -26.0303      1.00000
     94     -25.8879      1.00000
     95     -25.5383      1.00000
     96     -25.1278      1.00000
     97     -24.9281      1.00000
     98     -24.9206      1.00000
     99     -24.8855      1.00000
    100     -24.8120      1.00000
    101     -24.6246      1.00000
    102     -24.4930      1.00000
    103     -24.1489      1.00000
    104     -24.1003      1.00000
    105     -23.8073      1.00000
    106     -23.7561      1.00000
    107     -23.7235      1.00000
    108     -23.4064      1.00000
    109     -23.2609      1.00000
    110     -23.2262      1.00000
    111     -23.1383      1.00000
    112     -23.0888      1.00000
    113     -23.0129      1.00000
    114     -23.0079      1.00000
    115     -22.9769      1.00000
    116     -22.9224      1.00000
    117     -22.8873      1.00000
    118     -22.7052      1.00000
    119     -22.6786      1.00000
    120     -22.6449      1.00000
    121     -22.5885      1.00000
    122     -22.4557      1.00000
    123     -22.3913      1.00000
    124     -22.3463      1.00000
    125     -22.3271      1.00000
    126     -22.1913      1.00000
    127     -22.1444      1.00000
    128     -22.1411      1.00000
    129     -22.0632      1.00000
    130     -22.0510      1.00000
    131     -22.0081      1.00000
    132     -21.9478      1.00000
    133     -21.9356      1.00000
    134     -21.9044      1.00000
    135     -21.7430      1.00000
    136     -21.7373      1.00000
    137     -21.6815      1.00000
    138     -21.4590      1.00000
    139     -21.3913      1.00000
    140     -21.3740      1.00000
    141     -21.2374      1.00000
    142     -21.1088      1.00000
    143     -21.0341      1.00000
    144     -20.8950      1.00000
    145     -20.8198      1.00000
    146     -20.8000      1.00000
    147     -20.7035      1.00000
    148     -20.6098      1.00000
    149     -20.4525      1.00000
    150     -20.4040      1.00000
    151     -20.3610      1.00000
    152     -19.9786      1.00000
    153     -19.8183      1.00000
    154     -19.7358      1.00000
    155     -19.5010      1.00000
    156     -19.3453      1.00000
    157     -19.3346      1.00000
    158     -19.2977      1.00000
    159     -19.2305      1.00000
    160     -19.1112      1.00000
    161     -19.0429      1.00000
    162     -18.9727      1.00000
    163     -18.8848      1.00000
    164     -18.8351      1.00000
    165     -14.4360      1.00000
    166     -14.3195      1.00000
    167     -13.7383      1.00000
    168     -13.0632      1.00000
    169     -12.8985      1.00000
    170     -12.7448      1.00000
    171     -12.6027      1.00000
    172     -12.4896      1.00000
    173     -12.1676      1.00000
    174     -12.0317      1.00000
    175     -11.5716      1.00000
    176     -11.3507      1.00000
    177     -11.3274      1.00000
    178     -10.9931      1.00000
    179     -10.9155      1.00000
    180     -10.7960      1.00000
    181     -10.7351      1.00000
    182     -10.5052      1.00000
    183     -10.4587      1.00000
    184     -10.3735      1.00000
    185     -10.2808      1.00000
    186     -10.2011      1.00000
    187     -10.1139      1.00000
    188     -10.0602      1.00000
    189      -9.9824      1.00000
    190      -9.9352      1.00000
    191      -9.7419      1.00000
    192      -9.6788      1.00000
    193      -9.5494      1.00000
    194      -9.4966      1.00000
    195      -9.4179      1.00000
    196      -9.3438      1.00000
    197      -9.2527      1.00000
    198      -9.1865      1.00000
    199      -9.0460      1.00000
    200      -8.9903      1.00000
    201      -8.9615      1.00000
    202      -8.9145      1.00000
    203      -8.8543      1.00000
    204      -8.8104      1.00000
    205      -8.7922      1.00000
    206      -8.6772      1.00000
    207      -8.6624      1.00000
    208      -8.6429      1.00000
    209      -8.4767      1.00000
    210      -8.4688      1.00000
    211      -8.4354      1.00000
    212      -8.4303      1.00000
    213      -8.2408      1.00000
    214      -8.1764      1.00000
    215      -8.0518      1.00000
    216      -7.9600      1.00000
    217      -7.9086      1.00000
    218      -7.8880      1.00000
    219      -7.8602      1.00000
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    222      -7.6873      1.00000
    223      -7.6366      1.00000
    224      -7.6043      1.00000
    225      -7.5623      1.00000
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    227      -7.4939      1.00000
    228      -7.4420      1.00000
    229      -7.3855      1.00000
    230      -7.2983      1.00000
    231      -7.2164      1.00000
    232      -7.1446      1.00000
    233      -7.0894      1.00000
    234      -7.0331      1.00000
    235      -6.9911      1.00000
    236      -6.8917      1.00000
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    239      -6.7077      1.00000
    240      -6.6484      1.00000
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    245      -6.4062      1.00000
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    249      -6.2574      1.00000
    250      -6.2288      1.00000
    251      -6.1826      1.00000
    252      -6.1733      1.00000
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    255      -6.0855      1.00000
    256      -6.0762      1.00000
    257      -6.0590      1.00000
    258      -6.0310      1.00000
    259      -5.9601      1.00000
    260      -5.9343      1.00000
    261      -5.8806      1.00000
    262      -5.8625      1.00000
    263      -5.8403      1.00000
    264      -5.8140      1.00000
    265      -5.8068      1.00000
    266      -5.7734      1.00000
    267      -5.7308      1.00000
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    269      -5.6869      1.00000
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    271      -5.6523      1.00000
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    275      -5.5308      1.00000
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    277      -5.5036      1.00000
    278      -5.4857      1.00000
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    280      -5.4286      1.00000
    281      -5.4006      1.00000
    282      -5.3701      1.00000
    283      -5.3522      1.00000
    284      -5.3246      1.00000
    285      -5.3167      1.00000
    286      -5.2916      1.00000
    287      -5.2731      1.00000
    288      -5.2522      1.00000
    289      -5.2086      1.00000
    290      -5.2001      1.00000
    291      -5.1884      1.00000
    292      -5.1079      1.00000
    293      -5.1017      1.00000
    294      -5.0481      1.00000
    295      -4.9868      1.00000
    296      -4.9720      1.00000
    297      -4.9471      1.00000
    298      -4.9016      1.00000
    299      -4.8527      1.00000
    300      -4.8229      1.00000
    301      -4.7906      1.00000
    302      -4.7490      1.00000
    303      -4.6950      1.00000
    304      -4.6641      1.00000
    305      -4.5924      1.00000
    306      -4.5871      1.00000
    307      -4.5236      1.00000
    308      -4.5106      1.00000
    309      -4.4557      1.00000
    310      -4.4524      1.00000
    311      -4.3934      1.00000
    312      -4.3868      1.00000
    313      -4.3380      1.00000
    314      -4.3149      1.00000
    315      -4.2979      1.00000
    316      -4.2820      1.00000
    317      -4.2557      1.00000
    318      -4.2398      1.00000
    319      -4.1988      1.00000
    320      -4.1618      1.00000
    321      -4.1555      1.00000
    322      -4.0923      1.00000
    323      -4.0811      1.00000
    324      -4.0622      1.00000
    325      -4.0212      1.00000
    326      -4.0119      1.00000
    327      -3.9652      1.00000
    328      -3.9577      1.00000
    329      -3.9050      1.00000
    330      -3.8483      1.00000
    331      -3.8170      1.00000
    332      -3.8108      1.00000
    333      -3.7612      1.00000
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    336      -3.6665      1.00000
    337      -3.6597      1.00000
    338      -3.6151      1.00000
    339      -3.5860      1.00000
    340      -3.5467      1.00000
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    357      -2.9562      1.00000
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    360      -2.8850      1.00000
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    362      -2.8490      1.00000
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    365      -2.7470      1.00000
    366      -2.7012      1.00000
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    383      -1.6695      1.00000
    384      -1.6215      1.00000
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    386      -1.1651      0.29615
    387       3.1814      0.00000
    388       3.2133      0.00000
    389       3.5152      0.00000
    390       4.0954      0.00000
    391       4.3508      0.00000
    392       4.5621      0.00000
    393       4.7578      0.00000
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    413       6.1365      0.00000
    414       6.1824      0.00000
    415       6.2840      0.00000
    416       6.3200      0.00000
    417       6.3230      0.00000
    418       6.3851      0.00000
    419       6.4536      0.00000
    420       6.4770      0.00000
    421       6.4840      0.00000
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    450       7.6287      0.00000
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    478       8.4704      0.00000
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    480       8.5369      0.00000
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    519       9.8531      0.00000
    520       9.8637      0.00000
 Fermi energy:        -1.1839548758

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9785      1.00000
      2    -140.6646      1.00000
      3    -139.5097      1.00000
      4    -138.0241      1.00000
      5    -137.6361      1.00000
      6    -136.7303      1.00000
      7    -136.6819      1.00000
      8    -136.5824      1.00000
      9    -117.7037      1.00000
     10    -106.8630      1.00000
     11    -106.5564      1.00000
     12    -106.3802      1.00000
     13    -106.3366      1.00000
     14    -106.2230      1.00000
     15    -106.1937      1.00000
     16    -106.1930      1.00000
     17    -106.0765      1.00000
     18    -106.0212      1.00000
     19    -105.3748      1.00000
     20    -105.2709      1.00000
     21    -105.1181      1.00000
     22    -104.8062      1.00000
     23    -104.7393      1.00000
     24     -95.2149      1.00000
     25     -95.2004      1.00000
     26     -95.1780      1.00000
     27     -94.9048      1.00000
     28     -94.8806      1.00000
     29     -94.8668      1.00000
     30     -93.7741      1.00000
     31     -93.7532      1.00000
     32     -93.6259      1.00000
     33     -92.3100      1.00000
     34     -92.2028      1.00000
     35     -92.1991      1.00000
     36     -91.9329      1.00000
     37     -91.8169      1.00000
     38     -91.7968      1.00000
     39     -90.9585      1.00000
     40     -90.9442      1.00000
     41     -90.9326      1.00000
     42     -90.9138      1.00000
     43     -90.8980      1.00000
     44     -90.8784      1.00000
     45     -90.8291      1.00000
     46     -90.7966      1.00000
     47     -90.7659      1.00000
     48     -74.1527      1.00000
     49     -73.5228      1.00000
     50     -73.0407      1.00000
     51     -66.6358      1.00000
     52     -66.5787      1.00000
     53     -66.5575      1.00000
     54     -66.3113      1.00000
     55     -66.2961      1.00000
     56     -66.2472      1.00000
     57     -66.1433      1.00000
     58     -66.1188      1.00000
     59     -66.1179      1.00000
     60     -66.0654      1.00000
     61     -66.0565      1.00000
     62     -66.0199      1.00000
     63     -65.9804      1.00000
     64     -65.9639      1.00000
     65     -65.9630      1.00000
     66     -65.9617      1.00000
     67     -65.9305      1.00000
     68     -65.9242      1.00000
     69     -65.9064      1.00000
     70     -65.8731      1.00000
     71     -65.8722      1.00000
     72     -65.8307      1.00000
     73     -65.8167      1.00000
     74     -65.7832      1.00000
     75     -65.7708      1.00000
     76     -65.7663      1.00000
     77     -65.6941      1.00000
     78     -65.1288      1.00000
     79     -65.1033      1.00000
     80     -65.0759      1.00000
     81     -65.0483      1.00000
     82     -65.0124      1.00000
     83     -64.9371      1.00000
     84     -64.8921      1.00000
     85     -64.8430      1.00000
     86     -64.8012      1.00000
     87     -64.5603      1.00000
     88     -64.5441      1.00000
     89     -64.5091      1.00000
     90     -64.4993      1.00000
     91     -64.4687      1.00000
     92     -64.4234      1.00000
     93     -26.0323      1.00000
     94     -25.8879      1.00000
     95     -25.5426      1.00000
     96     -25.1287      1.00000
     97     -24.9312      1.00000
     98     -24.9242      1.00000
     99     -24.8918      1.00000
    100     -24.8121      1.00000
    101     -24.6246      1.00000
    102     -24.4930      1.00000
    103     -24.1491      1.00000
    104     -24.1012      1.00000
    105     -23.8196      1.00000
    106     -23.7863      1.00000
    107     -23.7308      1.00000
    108     -23.4115      1.00000
    109     -23.2660      1.00000
    110     -23.2237      1.00000
    111     -23.1394      1.00000
    112     -23.0903      1.00000
    113     -23.0132      1.00000
    114     -23.0080      1.00000
    115     -22.9770      1.00000
    116     -22.9236      1.00000
    117     -22.8953      1.00000
    118     -22.7104      1.00000
    119     -22.6854      1.00000
    120     -22.6474      1.00000
    121     -22.5886      1.00000
    122     -22.4922      1.00000
    123     -22.3952      1.00000
    124     -22.3475      1.00000
    125     -22.3276      1.00000
    126     -22.1914      1.00000
    127     -22.1448      1.00000
    128     -22.1422      1.00000
    129     -22.0632      1.00000
    130     -22.0511      1.00000
    131     -22.0081      1.00000
    132     -21.9478      1.00000
    133     -21.9358      1.00000
    134     -21.9044      1.00000
    135     -21.7431      1.00000
    136     -21.7373      1.00000
    137     -21.6815      1.00000
    138     -21.4696      1.00000
    139     -21.4080      1.00000
    140     -21.3828      1.00000
    141     -21.2451      1.00000
    142     -21.2092      1.00000
    143     -21.0724      1.00000
    144     -20.8963      1.00000
    145     -20.8172      1.00000
    146     -20.7991      1.00000
    147     -20.6952      1.00000
    148     -20.6093      1.00000
    149     -20.4267      1.00000
    150     -20.4014      1.00000
    151     -20.2841      1.00000
    152     -19.9796      1.00000
    153     -19.8183      1.00000
    154     -19.7359      1.00000
    155     -19.5011      1.00000
    156     -19.3447      1.00000
    157     -19.3001      1.00000
    158     -19.2601      1.00000
    159     -19.1900      1.00000
    160     -19.0370      1.00000
    161     -18.9928      1.00000
    162     -18.9249      1.00000
    163     -18.8464      1.00000
    164     -18.7538      1.00000
    165     -14.4373      1.00000
    166     -14.3196      1.00000
    167     -13.7393      1.00000
    168     -13.0666      1.00000
    169     -12.9011      1.00000
    170     -12.7451      1.00000
    171     -12.6047      1.00000
    172     -12.4913      1.00000
    173     -12.1676      1.00000
    174     -12.0317      1.00000
    175     -11.5740      1.00000
    176     -11.3561      1.00000
    177     -11.3283      1.00000
    178     -11.0013      1.00000
    179     -10.9206      1.00000
    180     -10.7996      1.00000
    181     -10.7352      1.00000
    182     -10.5056      1.00000
    183     -10.4593      1.00000
    184     -10.3754      1.00000
    185     -10.2857      1.00000
    186     -10.2048      1.00000
    187     -10.1162      1.00000
    188     -10.0611      1.00000
    189      -9.9842      1.00000
    190      -9.9484      1.00000
    191      -9.7513      1.00000
    192      -9.6827      1.00000
    193      -9.5558      1.00000
    194      -9.5030      1.00000
    195      -9.4221      1.00000
    196      -9.3473      1.00000
    197      -9.2538      1.00000
    198      -9.1885      1.00000
    199      -9.0469      1.00000
    200      -8.9921      1.00000
    201      -8.9642      1.00000
    202      -8.9163      1.00000
    203      -8.8550      1.00000
    204      -8.8142      1.00000
    205      -8.7938      1.00000
    206      -8.6805      1.00000
    207      -8.6722      1.00000
    208      -8.6441      1.00000
    209      -8.4900      1.00000
    210      -8.4778      1.00000
    211      -8.4383      1.00000
    212      -8.4338      1.00000
    213      -8.2508      1.00000
    214      -8.1815      1.00000
    215      -8.1036      1.00000
    216      -7.9615      1.00000
    217      -7.9050      1.00000
    218      -7.8933      1.00000
    219      -7.8776      1.00000
    220      -7.7934      1.00000
    221      -7.7279      1.00000
    222      -7.6842      1.00000
    223      -7.6466      1.00000
    224      -7.6140      1.00000
    225      -7.5680      1.00000
    226      -7.5549      1.00000
    227      -7.4945      1.00000
    228      -7.4430      1.00000
    229      -7.3874      1.00000
    230      -7.2984      1.00000
    231      -7.2375      1.00000
    232      -7.1570      1.00000
    233      -7.1184      1.00000
    234      -7.0862      1.00000
    235      -7.0256      1.00000
    236      -6.8927      1.00000
    237      -6.8837      1.00000
    238      -6.7859      1.00000
    239      -6.7129      1.00000
    240      -6.6539      1.00000
    241      -6.6123      1.00000
    242      -6.5304      1.00000
    243      -6.5033      1.00000
    244      -6.4340      1.00000
    245      -6.4203      1.00000
    246      -6.4021      1.00000
    247      -6.3754      1.00000
    248      -6.3062      1.00000
    249      -6.2605      1.00000
    250      -6.2366      1.00000
    251      -6.1994      1.00000
    252      -6.1840      1.00000
    253      -6.1532      1.00000
    254      -6.1083      1.00000
    255      -6.1027      1.00000
    256      -6.0867      1.00000
    257      -6.0609      1.00000
    258      -6.0367      1.00000
    259      -5.9543      1.00000
    260      -5.9492      1.00000
    261      -5.8845      1.00000
    262      -5.8558      1.00000
    263      -5.8500      1.00000
    264      -5.8287      1.00000
    265      -5.8056      1.00000
    266      -5.7968      1.00000
    267      -5.7647      1.00000
    268      -5.7203      1.00000
    269      -5.6931      1.00000
    270      -5.6831      1.00000
    271      -5.6686      1.00000
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    274      -5.5951      1.00000
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    276      -5.5274      1.00000
    277      -5.5057      1.00000
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    279      -5.4504      1.00000
    280      -5.4292      1.00000
    281      -5.4019      1.00000
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    294      -5.0560      1.00000
    295      -4.9919      1.00000
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    298      -4.8926      1.00000
    299      -4.8510      1.00000
    300      -4.8362      1.00000
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    317      -4.2629      1.00000
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    320      -4.1657      1.00000
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    322      -4.1010      1.00000
    323      -4.0881      1.00000
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    325      -4.0125      1.00000
    326      -4.0000      1.00000
    327      -3.9664      1.00000
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    386      -1.2030      0.70385
    387       3.1356      0.00000
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    403       5.6322      0.00000
    404       5.6967      0.00000
    405       5.7898      0.00000
    406       5.8207      0.00000
    407       5.8786      0.00000
    408       5.9860      0.00000
    409       6.0006      0.00000
    410       6.0311      0.00000
    411       6.0740      0.00000
    412       6.1117      0.00000
    413       6.1350      0.00000
    414       6.1821      0.00000
    415       6.2817      0.00000
    416       6.3159      0.00000
    417       6.3184      0.00000
    418       6.3817      0.00000
    419       6.4502      0.00000
    420       6.4735      0.00000
    421       6.4812      0.00000
    422       6.5762      0.00000
    423       6.6052      0.00000
    424       6.6779      0.00000
    425       6.7309      0.00000
    426       6.8122      0.00000
    427       6.8646      0.00000
    428       6.9386      0.00000
    429       6.9867      0.00000
    430       7.0148      0.00000
    431       7.0183      0.00000
    432       7.0430      0.00000
    433       7.1051      0.00000
    434       7.1180      0.00000
    435       7.1306      0.00000
    436       7.1637      0.00000
    437       7.2012      0.00000
    438       7.2182      0.00000
    439       7.2982      0.00000
    440       7.3143      0.00000
    441       7.3577      0.00000
    442       7.3937      0.00000
    443       7.4440      0.00000
    444       7.4602      0.00000
    445       7.4797      0.00000
    446       7.4966      0.00000
    447       7.5528      0.00000
    448       7.5604      0.00000
    449       7.5930      0.00000
    450       7.6255      0.00000
    451       7.6507      0.00000
    452       7.6992      0.00000
    453       7.7236      0.00000
    454       7.7422      0.00000
    455       7.7919      0.00000
    456       7.7995      0.00000
    457       7.8579      0.00000
    458       7.8777      0.00000
    459       7.9146      0.00000
    460       7.9352      0.00000
    461       8.0037      0.00000
    462       8.0335      0.00000
    463       8.0538      0.00000
    464       8.0692      0.00000
    465       8.1001      0.00000
    466       8.1213      0.00000
    467       8.1462      0.00000
    468       8.1730      0.00000
    469       8.1958      0.00000
    470       8.2218      0.00000
    471       8.2473      0.00000
    472       8.2890      0.00000
    473       8.3046      0.00000
    474       8.3398      0.00000
    475       8.4007      0.00000
    476       8.4082      0.00000
    477       8.4555      0.00000
    478       8.4731      0.00000
    479       8.4841      0.00000
    480       8.5336      0.00000
    481       8.5773      0.00000
    482       8.5977      0.00000
    483       8.6144      0.00000
    484       8.6337      0.00000
    485       8.6819      0.00000
    486       8.7288      0.00000
    487       8.7543      0.00000
    488       8.8038      0.00000
    489       8.8430      0.00000
    490       8.8586      0.00000
    491       8.8905      0.00000
    492       8.9402      0.00000
    493       8.9460      0.00000
    494       8.9580      0.00000
    495       8.9926      0.00000
    496       9.0572      0.00000
    497       9.0750      0.00000
    498       9.1309      0.00000
    499       9.1356      0.00000
    500       9.1566      0.00000
    501       9.2048      0.00000
    502       9.2215      0.00000
    503       9.2424      0.00000
    504       9.2779      0.00000
    505       9.2845      0.00000
    506       9.3381      0.00000
    507       9.3716      0.00000
    508       9.4484      0.00000
    509       9.4644      0.00000
    510       9.5148      0.00000
    511       9.5473      0.00000
    512       9.5595      0.00000
    513       9.6127      0.00000
    514       9.6470      0.00000
    515       9.6759      0.00000
    516       9.6810      0.00000
    517       9.7662      0.00000
    518       9.7797      0.00000
    519       9.8470      0.00000
    520       9.8602      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.738  16.635 -16.651  -0.007  -0.084  -0.120  -0.006  -0.073
 16.635   3.732  -6.568   0.004   0.019   0.019   0.004   0.017
-16.651  -6.568  15.587  -0.007  -0.027  -0.033  -0.006  -0.014
 -0.007   0.004  -0.007 -75.161   0.009   0.002 -65.500   0.012
 -0.084   0.019  -0.027   0.009 -75.173   0.030   0.012 -65.512
 -0.120   0.019  -0.033   0.002   0.030 -75.149  -0.003   0.032
 -0.006   0.004  -0.006 -65.500   0.012  -0.003 -57.134   0.013
 -0.073   0.017  -0.014   0.012 -65.512   0.032   0.013 -57.146
 -0.105   0.017  -0.019  -0.003   0.032 -65.490  -0.005   0.031
 -0.013  -0.003   0.011   7.384  -0.031   0.028   3.996  -0.036
 -0.072  -0.004   0.032  -0.031   7.386  -0.041  -0.036   4.002
 -0.073   0.010   0.012   0.028  -0.041   7.378   0.033  -0.049
 -0.002  -0.018   0.010  -0.070   0.009  -0.005  -0.061   0.010
  0.021   0.014  -0.007  -0.063   0.007   0.009  -0.055   0.008
 -0.010  -0.006   0.006   0.014  -0.077   0.039   0.013  -0.065
  0.052   0.012  -0.006   0.009  -0.110  -0.084   0.010  -0.095
  0.012  -0.003   0.001   0.012  -0.011  -0.107   0.012  -0.008
 -0.027   0.007   0.045   0.059   0.004   0.013   0.052   0.002
  0.021  -0.012  -0.088   0.049   0.007   0.004   0.046   0.005
  0.008  -0.001  -0.015  -0.005   0.065  -0.027  -0.006   0.059
  0.024  -0.020  -0.176   0.004   0.085   0.073   0.002   0.074
 -0.001  -0.004  -0.031  -0.003   0.012   0.073  -0.005   0.009
  0.046   0.023  -0.007  -0.038  -0.014  -0.019  -0.033  -0.015
 -0.052  -0.024   0.042  -0.029  -0.018  -0.014  -0.025  -0.019
 -0.002   0.006   0.012   0.000  -0.048   0.011  -0.002  -0.043
 -0.078  -0.033   0.090  -0.014  -0.058  -0.062  -0.015  -0.048
 -0.007   0.000   0.026  -0.001  -0.016  -0.040  -0.003  -0.015
  0.006  -0.000  -0.019  -0.008   0.035   0.016  -0.008   0.027
  0.012  -0.001  -0.036  -0.027   0.020   0.056  -0.027   0.015
  0.008  -0.001  -0.025  -0.034   0.004   0.027  -0.029  -0.000
  0.001  -0.001  -0.004  -0.015  -0.029   0.013  -0.010  -0.025
 -0.002   0.001  -0.003   0.027   0.048   0.053   0.021   0.030
  0.001   0.002  -0.006   0.030   0.055   0.036   0.025   0.041
 -0.008   0.002   0.023   0.053   0.026  -0.015   0.041   0.020
 -0.008  -0.007  -0.001   0.028  -0.112  -0.074   0.027  -0.103
 -0.019  -0.014  -0.001   0.119  -0.089  -0.157   0.106  -0.076
 -0.014  -0.008  -0.004   0.106   0.012  -0.083   0.100   0.008
 -0.001   0.001  -0.005   0.030   0.095  -0.068   0.030   0.088
  0.007  -0.005   0.011  -0.083  -0.116  -0.178  -0.077  -0.108
  0.001  -0.010   0.011  -0.118  -0.178  -0.087  -0.105  -0.160
  0.015   0.004   0.011  -0.144  -0.084   0.048  -0.138  -0.077
 pseudopotential strength for first ion, spin component:           2
-79.774  16.799 -16.772   0.016  -0.055  -0.104   0.014  -0.050
 16.799   3.729  -6.526  -0.007   0.006   0.012  -0.006   0.006
-16.772  -6.526  15.638   0.013   0.004  -0.013   0.010   0.011
  0.016  -0.007   0.013 -75.621  -0.201   0.032 -65.898  -0.168
 -0.055   0.006   0.004  -0.201 -75.825  -0.354  -0.168 -66.067
 -0.104   0.012  -0.013   0.032  -0.354 -75.824   0.028  -0.292
  0.014  -0.006   0.010 -65.898  -0.168   0.028 -57.477  -0.141
 -0.050   0.006   0.011  -0.168 -66.067  -0.292  -0.141 -57.617
 -0.092   0.011  -0.002   0.028  -0.292 -66.066   0.024  -0.242
  0.020   0.003  -0.002   7.102  -0.113   0.017   3.765  -0.104
 -0.031   0.000   0.014  -0.113   6.974  -0.226  -0.104   3.648
 -0.050   0.011  -0.000   0.017  -0.226   6.966   0.016  -0.211
  0.035  -0.006  -0.008  -0.084   0.012   0.018  -0.071   0.012
 -0.215   0.050  -0.042  -0.064   0.015   0.012  -0.057   0.014
 -0.063   0.015  -0.020   0.000  -0.061   0.055   0.003  -0.054
 -0.374   0.100  -0.106   0.012  -0.077  -0.046   0.012  -0.070
 -0.107   0.030  -0.040   0.003   0.009  -0.089   0.006   0.008
 -0.038  -0.001   0.017   0.076   0.002  -0.016   0.065   0.000
  0.216  -0.028  -0.022   0.048  -0.005   0.002   0.043  -0.006
  0.065  -0.011  -0.012   0.013   0.044  -0.047   0.010   0.040
  0.402  -0.061  -0.076   0.002   0.044   0.025   0.000   0.041
  0.112  -0.020  -0.009   0.012  -0.011   0.049   0.009  -0.009
  0.040   0.011  -0.000  -0.053  -0.013   0.016  -0.048  -0.015
 -0.201  -0.015  -0.043  -0.022   0.002  -0.013  -0.018  -0.001
 -0.059   0.000  -0.007  -0.024  -0.017   0.033  -0.025  -0.014
 -0.392  -0.030  -0.055  -0.013  -0.003   0.005  -0.015   0.001
 -0.111  -0.003  -0.011  -0.028   0.013  -0.008  -0.028   0.011
  0.006  -0.000  -0.016   0.002  -0.012  -0.008   0.001  -0.011
  0.012   0.000  -0.032   0.012  -0.006  -0.022   0.007  -0.005
  0.009   0.000  -0.026   0.009  -0.003  -0.007   0.007  -0.005
  0.002  -0.000  -0.005   0.007   0.004  -0.008   0.007   0.002
 -0.005  -0.000   0.018  -0.007  -0.012  -0.018  -0.006  -0.015
 -0.002   0.001   0.011  -0.009  -0.017  -0.008  -0.006  -0.015
 -0.011   0.000   0.034  -0.016  -0.008   0.005  -0.014  -0.007
 -0.012  -0.006  -0.001   0.024   0.066   0.039   0.018   0.056
 -0.020  -0.013  -0.003   0.038   0.039   0.152   0.023   0.033
 -0.012  -0.011  -0.004  -0.022   0.067   0.044  -0.021   0.052
 -0.002  -0.001   0.004  -0.066  -0.006  -0.039  -0.053  -0.006
  0.003   0.008  -0.011   0.044   0.192   0.107   0.037   0.153
 -0.003   0.002  -0.014   0.008   0.122   0.144   0.011   0.102
  0.012   0.013   0.002   0.089   0.043   0.008   0.074   0.037
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.004  -0.001  -0.001  -0.001   0.001   0.001   0.002  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.002
 -0.003   0.839   0.002  -0.044   0.274   0.228   0.049  -0.294  -0.245  -0.002   0.008   0.006   0.087  -0.097   0.026  -0.155
  0.004   0.002   0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000   0.000   0.002
 -0.001  -0.044   0.000   2.938   0.249  -0.085  -1.008  -0.263   0.090   0.028   0.006  -0.002   0.024  -0.036   0.064   0.038
 -0.001   0.274  -0.000   0.249   3.445   0.884  -0.263  -1.557  -0.948   0.006   0.041   0.024   0.131   0.082   0.023  -0.018
 -0.001   0.228   0.001  -0.085   0.884   3.371   0.089  -0.948  -1.472  -0.002   0.024   0.039   0.050   0.119   0.025   0.085
  0.001   0.049  -0.000  -1.008  -0.263   0.089   1.085   0.277  -0.094  -0.028  -0.007   0.003  -0.026   0.039  -0.070  -0.042
  0.001  -0.294  -0.000  -0.263  -1.557  -0.948   0.277   1.679   1.016  -0.007  -0.043  -0.026  -0.142  -0.090  -0.024   0.021
  0.002  -0.245  -0.001   0.090  -0.948  -1.472  -0.094   1.016   1.581   0.003  -0.026  -0.040  -0.054  -0.130  -0.027  -0.091
 -0.000  -0.002   0.000   0.028   0.006  -0.002  -0.028  -0.007   0.003   0.001   0.000  -0.000   0.001  -0.002   0.003   0.002
 -0.000   0.008  -0.000   0.006   0.041   0.024  -0.007  -0.043  -0.026   0.000   0.001   0.001   0.005   0.003  -0.000  -0.002
  0.000   0.006   0.000  -0.002   0.024   0.039   0.003  -0.026  -0.040  -0.000   0.001   0.001   0.001   0.004   0.001   0.001
  0.000   0.087   0.000   0.024   0.131   0.050  -0.026  -0.142  -0.054   0.001   0.005   0.001   1.939  -0.013  -0.070  -0.141
 -0.001  -0.097   0.000  -0.036   0.082   0.119   0.039  -0.090  -0.130  -0.002   0.003   0.004  -0.013   2.021  -0.015  -0.047
 -0.000   0.026   0.000   0.064   0.023   0.025  -0.070  -0.024  -0.027   0.003  -0.000   0.001  -0.070  -0.015   1.971  -0.120
 -0.002  -0.155   0.002   0.038  -0.018   0.085  -0.042   0.021  -0.091   0.002  -0.002   0.001  -0.141  -0.047  -0.120   1.745
 -0.000  -0.010   0.001   0.074   0.024  -0.093  -0.081  -0.026   0.102   0.003   0.000  -0.004  -0.081  -0.018  -0.067  -0.145
  0.000  -0.004  -0.000  -0.039  -0.040  -0.014   0.042   0.044   0.015  -0.001  -0.001  -0.000  -0.039  -0.006   0.003   0.005
 -0.001   0.024   0.000  -0.000  -0.043  -0.045   0.000   0.047   0.048   0.000  -0.001  -0.001  -0.006  -0.041   0.000   0.007
 -0.000   0.021   0.000  -0.036   0.009   0.020   0.039  -0.010  -0.022  -0.001   0.000   0.001   0.003   0.001  -0.034   0.010
 -0.002   0.097   0.000  -0.043   0.069   0.065   0.046  -0.076  -0.071  -0.001   0.002   0.002   0.004   0.008   0.009  -0.010
 -0.000   0.029   0.000  -0.038   0.041   0.078   0.040  -0.045  -0.085  -0.001   0.001   0.002   0.005   0.006   0.007   0.013
  0.000  -0.001  -0.000  -0.005  -0.005  -0.002   0.005   0.006   0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.003   0.000  -0.000  -0.006  -0.006   0.000   0.006   0.006   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.001
  0.000   0.002   0.000  -0.004   0.001   0.003   0.005  -0.001  -0.003  -0.000   0.000   0.000   0.000   0.000   0.000   0.002
  0.000   0.012   0.000  -0.005   0.009   0.008   0.006  -0.010  -0.009  -0.000   0.000   0.000   0.001   0.001   0.002   0.004
  0.000   0.004   0.000  -0.004   0.005   0.010   0.005  -0.006  -0.011  -0.000   0.000   0.000   0.001   0.000   0.000   0.003
 -0.001   0.009   0.000  -0.011  -0.008  -0.005   0.008   0.006   0.006  -0.000  -0.000  -0.000   0.003   0.001   0.001  -0.002
 -0.003   0.017   0.000  -0.034  -0.014  -0.030   0.028   0.015   0.023  -0.001  -0.000  -0.001   0.004   0.003   0.001   0.000
 -0.002   0.013   0.000  -0.006  -0.016  -0.016   0.007   0.011   0.015  -0.000  -0.000  -0.000   0.000   0.002   0.001  -0.001
 -0.000   0.008   0.000   0.015   0.013   0.033  -0.011  -0.013  -0.029   0.000   0.000   0.001   0.003  -0.001   0.005  -0.000
  0.001  -0.021  -0.000  -0.015  -0.078  -0.053   0.013   0.069   0.054  -0.000  -0.002  -0.001  -0.004  -0.004   0.002  -0.009
  0.000  -0.028  -0.000   0.010  -0.056  -0.072  -0.008   0.054   0.065   0.000  -0.001  -0.002  -0.003  -0.004  -0.003  -0.007
  0.002  -0.025  -0.000  -0.018  -0.017  -0.014   0.014   0.016   0.013  -0.000  -0.000  -0.000  -0.003   0.001  -0.003  -0.006
 -0.000   0.000   0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.001   0.001   0.000  -0.005  -0.001  -0.004   0.001   0.001   0.002  -0.000  -0.000  -0.000  -0.001  -0.001   0.000   0.000
 -0.000   0.001   0.000  -0.001  -0.004  -0.002   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.000   0.000   0.003   0.000   0.005  -0.001  -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001   0.001
  0.000  -0.001  -0.000  -0.001  -0.010  -0.004   0.001   0.005   0.004  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.002
  0.000  -0.002  -0.000   0.002  -0.005  -0.008  -0.000   0.004   0.004   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.002
  0.000  -0.001  -0.000  -0.002  -0.001  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001  -0.056   0.001   0.048  -0.031  -0.046  -0.053   0.033   0.049   0.001  -0.001  -0.002   0.078   0.010   0.059   0.115
 -0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001
  0.001   0.048  -0.000  -0.031   0.027   0.032   0.032  -0.031  -0.037  -0.002   0.001   0.001  -0.049  -0.008  -0.039  -0.066
  0.000  -0.031   0.000   0.027  -0.036  -0.038  -0.031   0.030   0.035   0.001  -0.002  -0.002   0.048   0.015   0.041   0.086
 -0.000  -0.046   0.000   0.032  -0.038  -0.049  -0.037   0.035   0.046   0.001  -0.002  -0.003   0.063   0.012   0.049   0.105
 -0.001  -0.053   0.000   0.032  -0.031  -0.037  -0.032   0.035   0.043   0.001  -0.001  -0.001   0.054   0.009   0.043   0.072
 -0.000   0.033  -0.000  -0.031   0.030   0.035   0.035  -0.023  -0.031  -0.001   0.001   0.001  -0.052  -0.017  -0.044  -0.093
  0.000   0.049  -0.000  -0.037   0.035   0.046   0.043  -0.031  -0.041  -0.001   0.001   0.002  -0.068  -0.013  -0.053  -0.113
  0.000   0.001  -0.000  -0.002   0.001   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.001  -0.002
  0.000  -0.001   0.000   0.001  -0.002  -0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001   0.003
  0.000  -0.002   0.000   0.001  -0.002  -0.003  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.002   0.000   0.002   0.004
  0.000   0.078  -0.000  -0.049   0.048   0.063   0.054  -0.052  -0.068  -0.002   0.001   0.002  -0.092  -0.018  -0.071  -0.149
  0.000   0.010  -0.000  -0.008   0.015   0.012   0.009  -0.017  -0.013  -0.000   0.001   0.000  -0.018  -0.005  -0.015  -0.032
  0.000   0.059  -0.000  -0.039   0.041   0.049   0.043  -0.044  -0.053  -0.001   0.001   0.002  -0.071  -0.015  -0.056  -0.117
  0.000   0.115  -0.001  -0.066   0.086   0.105   0.072  -0.093  -0.113  -0.002   0.003   0.004  -0.149  -0.032  -0.117  -0.248
  0.000   0.067  -0.000  -0.045   0.050   0.053   0.049  -0.054  -0.057  -0.002   0.002   0.002  -0.081  -0.017  -0.064  -0.133
  0.000  -0.007   0.000   0.005  -0.004  -0.005  -0.005   0.004   0.005   0.000  -0.000  -0.000   0.013   0.002   0.007   0.017
  0.001  -0.002   0.000   0.002  -0.001  -0.001  -0.002   0.001   0.001   0.000  -0.000  -0.000   0.002   0.004   0.002   0.006
  0.000  -0.006   0.000   0.005  -0.004  -0.004  -0.005   0.004   0.004   0.000  -0.000  -0.000   0.008   0.002   0.011   0.015
  0.002  -0.014   0.000   0.010  -0.008  -0.010  -0.011   0.008   0.010   0.000  -0.000  -0.000   0.018   0.006   0.015   0.036
  0.001  -0.007   0.000   0.005  -0.004  -0.005  -0.005   0.004   0.005   0.000  -0.000  -0.000   0.010   0.003   0.007   0.017
 -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001  -0.001   0.000   0.001  -0.000  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001   0.000   0.001   0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001   0.001
 -0.000   0.001   0.000   0.002  -0.000   0.002   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.002
 -0.000   0.000   0.000   0.004   0.001   0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.002  -0.000  -0.001  -0.003
  0.000   0.001   0.000   0.002   0.003   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001  -0.002  -0.001
  0.000   0.000   0.000  -0.001   0.002  -0.003   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.002  -0.001
 -0.001   0.001  -0.000  -0.002   0.006   0.002   0.002   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.003  -0.006
 -0.001   0.003  -0.000  -0.004   0.003   0.007   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.004   0.000  -0.003  -0.009
 -0.001  -0.001  -0.000  -0.002  -0.000   0.002   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.003  -0.000   0.002  -0.001
 -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.001   0.001   0.003  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.001   0.004   0.002   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.003   0.003   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.3010: real time      0.3021
    STRESS:  cpu time      2.9494: real time      2.9575
    FORCOR:  cpu time      0.4107: real time      0.4118
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1019.72242  1019.72242  1019.72242
  Ewald    -718.20033  -460.32013 -3924.66699  -678.68371  -141.77359 -1725.27073
  Hartree 22432.32984 22589.47161 19590.77250  -725.33324  -167.98774 -1891.37418
  E(xc)   -4576.16445 -4576.60182 -4575.20004    -0.43785     0.40548    -0.53941
  Local  -37128.79874-37538.78722-31081.04340  1404.60913   311.01662  3636.26167
  n-local   460.11572   448.29278   435.09186     8.59383    -2.08266     4.53437
  augment  3752.26402  3752.70593  3753.13936    -0.07453    -1.11956    -6.51658
  Kinetic 14758.75636 14765.50691 14782.03585    -8.69219     1.54524   -17.07685
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02485    -0.00953    -0.14845    -0.01857     0.00379     0.01829
  in kB       0.01774    -0.00680    -0.10596    -0.01326     0.00271     0.01306
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2244.77
      direct lattice vectors                 reciprocal lattice vectors
    13.642811073  0.299594173  0.187563355     0.072411725  0.040902390 -0.000818904
    -6.563355166 11.616944789 -0.125851943    -0.001872325  0.085027372  0.000373606
     0.190604508 -0.057286880 13.992885296    -0.000987461  0.000216472  0.071479226

  length of vectors
    13.647389151 13.343420700 13.994300653     0.083169309  0.085048804  0.071486374


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.452E+03 0.659E+02 0.111E+03   -.460E+03 -.668E+02 -.121E+03   0.824E+01 0.868E+00 0.989E+01
   -.410E+02 0.278E+03 0.243E+03   0.351E+02 -.277E+03 -.241E+03   0.594E+01 -.122E+01 -.194E+01
   -.399E+02 -.244E+03 -.137E+03   0.399E+02 0.255E+03 0.139E+03   -.388E-01 -.114E+02 -.229E+01
   -.184E+03 -.302E+03 0.136E+03   0.183E+03 0.304E+03 -.137E+03   0.905E+00 -.153E+01 0.622E+00
   -.233E+03 0.140E+03 -.107E+04   0.239E+03 -.131E+03 0.110E+04   -.559E+01 -.837E+01 -.337E+02
   -.361E+02 -.295E+03 -.219E+03   0.346E+02 0.295E+03 0.222E+03   0.156E+01 0.441E+00 -.270E+01
   -.285E+03 -.202E+03 0.266E+03   0.286E+03 0.202E+03 -.267E+03   -.179E+01 -.144E+00 0.108E+01
   -.882E+00 0.402E+03 0.354E+03   -.734E+01 -.394E+03 -.342E+03   0.822E+01 -.762E+01 -.117E+02
   0.244E+02 0.341E+03 0.218E+03   -.237E+02 -.340E+03 -.217E+03   -.734E+00 -.170E+01 -.964E+00
   -.195E+03 -.170E+03 0.630E+02   0.195E+03 0.164E+03 -.684E+02   -.598E+00 0.611E+01 0.539E+01
   0.560E+02 0.297E+03 0.147E+03   -.445E+02 -.297E+03 -.148E+03   -.115E+02 -.374E+00 0.109E+01
   -.228E+03 -.842E+02 -.258E+03   0.234E+03 0.763E+02 0.258E+03   -.632E+01 0.792E+01 -.894E-01
   0.186E+02 -.254E+03 -.134E+03   -.229E+02 0.253E+03 0.133E+03   0.430E+01 0.121E+01 0.469E+00
   0.252E+03 -.290E+02 0.273E+03   -.252E+03 0.310E+02 -.266E+03   0.669E+00 -.200E+01 -.708E+01
   -.281E+03 -.134E+03 0.178E+03   0.281E+03 0.133E+03 -.187E+03   0.480E+00 0.600E+00 0.861E+01
   0.553E+01 0.383E+03 0.305E+03   -.164E+01 -.387E+03 -.312E+03   -.388E+01 0.369E+01 0.657E+01
   -.164E+03 0.210E+02 -.318E+03   0.164E+03 -.248E+02 0.318E+03   -.491E+00 0.381E+01 0.329E-02
   -.327E+03 0.176E+03 -.263E+03   0.327E+03 -.180E+03 0.255E+03   -.431E+00 0.428E+01 0.844E+01
   0.252E+03 -.369E+02 0.298E+03   -.253E+03 0.402E+02 -.287E+03   0.730E+00 -.329E+01 -.120E+02
   0.300E+03 -.232E+03 0.179E+03   -.291E+03 0.228E+03 -.189E+03   -.900E+01 0.314E+01 0.965E+01
   -.280E+02 -.290E+03 -.244E+03   0.177E+02 0.293E+03 0.246E+03   0.103E+02 -.239E+01 -.123E+01
   0.216E+03 0.153E+03 -.144E+03   -.216E+03 -.147E+03 0.149E+03   0.263E+00 -.609E+01 -.447E+01
   -.197E+02 -.367E+03 -.320E+03   0.194E+02 0.364E+03 0.308E+03   0.306E+00 0.337E+01 0.116E+02
   0.137E+03 0.548E+02 -.871E+02   -.140E+03 -.539E+02 0.924E+02   0.287E+01 -.987E+00 -.549E+01
   0.546E+02 0.172E+03 -.915E+02   -.522E+02 -.176E+03 0.911E+02   -.249E+01 0.355E+01 0.359E+00
   -.776E+02 -.201E+03 -.111E+03   0.820E+02 0.202E+03 0.108E+03   -.457E+01 -.124E+01 0.313E+01
   0.784E+02 -.126E+03 0.115E+03   -.824E+02 0.129E+03 -.112E+03   0.422E+01 -.310E+01 -.350E+01
   0.123E+03 -.121E+03 0.207E+03   -.125E+03 0.120E+03 -.206E+03   0.255E+01 0.529E+00 -.113E+01
   -.769E+02 0.523E+02 -.125E+03   0.769E+02 -.510E+02 0.132E+03   -.567E-01 -.136E+01 -.671E+01
   -.106E+03 0.131E+03 -.114E+03   0.102E+03 -.129E+03 0.109E+03   0.426E+01 -.153E+01 0.534E+01
   -.794E+02 0.102E+03 -.107E+03   0.782E+02 -.102E+03 0.105E+03   0.123E+01 -.133E+00 0.124E+01
   0.837E+02 0.114E+03 0.101E+03   -.815E+02 -.116E+03 -.960E+02   -.231E+01 0.148E+01 -.532E+01
   -.115E+03 -.714E+02 0.896E+02   0.112E+03 0.755E+02 -.873E+02   0.323E+01 -.433E+01 -.241E+01
   -.961E+02 -.482E+01 0.104E+03   0.974E+02 0.272E+01 -.103E+03   -.141E+01 0.219E+01 -.160E+01
   0.134E+03 -.807E+01 -.929E+02   -.129E+03 0.282E+01 0.918E+02   -.577E+01 0.548E+01 0.116E+01
   0.611E+02 -.680E+02 0.910E+02   -.597E+02 0.680E+02 -.972E+02   -.149E+01 -.268E-01 0.656E+01
   0.904E+02 0.992E+02 -.469E+02   -.883E+02 -.949E+02 0.484E+02   -.213E+01 -.452E+01 -.151E+01
   -.139E+03 0.225E+03 -.120E+03   0.178E+03 -.224E+03 0.121E+03   -.392E+02 -.124E+01 -.423E+00
   -.221E+03 0.216E+03 -.897E+02   0.240E+03 -.234E+03 0.854E+02   -.190E+02 0.173E+02 0.434E+01
   0.105E+03 -.127E+03 -.332E+03   -.886E+02 0.137E+03 0.359E+03   -.161E+02 -.964E+01 -.272E+02
   -.626E+02 -.240E+03 0.352E+03   0.786E+02 0.245E+03 -.376E+03   -.161E+02 -.452E+01 0.244E+02
   0.271E+03 -.421E+02 0.348E+03   -.286E+03 0.620E+02 -.374E+03   0.152E+02 -.200E+02 0.267E+02
   -.329E+02 -.323E+02 -.270E+03   0.579E+02 0.455E+02 0.284E+03   -.251E+02 -.133E+02 -.139E+02
   -.786E+02 -.996E+02 0.277E+03   0.998E+02 0.803E+02 -.293E+03   -.212E+02 0.193E+02 0.165E+02
   0.713E+02 -.175E+03 -.166E+03   -.430E+02 0.195E+03 0.167E+03   -.284E+02 -.198E+02 -.661E+00
   0.250E+03 -.222E+03 0.128E+03   -.269E+03 0.240E+03 -.127E+03   0.199E+02 -.184E+02 -.143E+01
   0.150E+03 -.161E+03 0.104E+03   -.164E+03 0.182E+03 -.995E+02   0.143E+02 -.212E+02 -.480E+01
   -.312E+03 -.115E+03 -.258E+03   0.319E+03 0.882E+02 0.259E+03   -.767E+01 0.268E+02 -.815E+00
   -.101E+03 -.757E+02 0.431E+03   0.125E+03 0.661E+02 -.448E+03   -.242E+02 0.965E+01 0.168E+02
   0.768E+02 0.837E+02 -.339E+03   -.960E+02 -.657E+02 0.360E+03   0.192E+02 -.181E+02 -.218E+02
   -.605E+02 0.114E+03 0.264E+03   0.367E+02 -.129E+03 -.281E+03   0.238E+02 0.147E+02 0.169E+02
   0.694E+02 0.126E+03 -.402E+03   -.888E+02 -.114E+03 0.431E+03   0.195E+02 -.121E+02 -.298E+02
   -.591E+02 0.132E+03 0.217E+03   0.379E+02 -.140E+03 -.227E+03   0.212E+02 0.840E+01 0.981E+01
   0.107E+03 0.125E+03 -.316E+03   -.127E+03 -.110E+03 0.338E+03   0.200E+02 -.151E+02 -.214E+02
   0.960E+02 0.131E+03 0.459E+03   -.101E+03 -.140E+03 -.483E+03   0.513E+01 0.922E+01 0.241E+02
   -.129E+03 -.515E+02 -.189E+03   0.125E+03 0.481E+02 0.209E+03   0.415E+01 0.346E+01 -.200E+02
   -.592E+02 -.111E+03 -.166E+03   0.540E+02 0.110E+03 0.177E+03   0.521E+01 0.141E+01 -.111E+02
   0.368E+03 0.101E+03 0.173E+03   -.393E+03 -.130E+03 -.180E+03   0.247E+02 0.290E+02 0.721E+01
   -.662E+02 0.485E+03 0.267E+02   0.827E+02 -.513E+03 -.195E+02   -.166E+02 0.283E+02 -.725E+01
   -.341E+03 -.230E+03 -.551E+02   0.348E+03 0.242E+03 0.715E+02   -.718E+01 -.126E+02 -.165E+02
   0.282E+03 0.149E+03 0.175E+03   -.301E+03 -.179E+03 -.184E+03   0.185E+02 0.297E+02 0.926E+01
   -.173E+03 0.295E+03 0.416E+02   0.207E+03 -.309E+03 -.389E+02   -.345E+02 0.136E+02 -.274E+01
   0.331E+03 -.197E+03 -.132E+03   -.352E+03 0.188E+03 0.161E+03   0.206E+02 0.880E+01 -.292E+02
   -.611E+02 0.408E+03 -.548E+02   0.832E+02 -.424E+03 0.730E+02   -.221E+02 0.162E+02 -.182E+02
   0.517E+02 -.416E+03 0.915E+02   -.734E+02 0.430E+03 -.116E+03   0.217E+02 -.141E+02 0.250E+02
   -.349E+03 0.142E+03 0.484E+02   0.375E+03 -.133E+03 -.694E+02   -.264E+02 -.932E+01 0.210E+02
   0.918E+02 -.416E+03 0.137E+03   -.114E+03 0.435E+03 -.164E+03   0.219E+02 -.185E+02 0.267E+02
   0.910E+02 -.363E+03 0.208E+02   -.119E+03 0.381E+03 -.354E+02   0.283E+02 -.184E+02 0.146E+02
   -.321E+03 -.316E+03 -.245E+03   0.334E+03 0.333E+03 0.262E+03   -.130E+02 -.169E+02 -.171E+02
   -.367E+03 0.259E+02 -.751E+02   0.393E+03 -.450E+01 0.676E+02   -.257E+02 -.215E+02 0.752E+01
   0.309E+03 0.242E+03 -.235E+02   -.292E+03 -.269E+03 0.363E+01   -.167E+02 0.274E+02 0.200E+02
   0.112E+03 0.184E+03 0.163E+03   -.112E+03 -.188E+03 -.175E+03   0.475E+00 0.426E+01 0.116E+02
   0.912E+02 0.190E+03 0.213E+03   -.115E+03 -.180E+03 -.214E+03   0.241E+02 -.993E+01 0.142E+01
   -.922E+02 -.273E+03 -.257E+03   0.102E+03 0.284E+03 0.268E+03   -.971E+01 -.110E+02 -.109E+02
   -.728E+02 -.347E+03 -.379E+03   0.743E+02 0.363E+03 0.397E+03   -.143E+01 -.169E+02 -.179E+02
   0.240E+03 0.177E+03 -.295E+03   -.271E+03 -.161E+03 0.315E+03   0.305E+02 -.158E+02 -.198E+02
   -.100E+03 0.238E+03 0.362E+03   0.918E+02 -.254E+03 -.393E+03   0.843E+01 0.160E+02 0.314E+02
   -.158E+03 -.296E+03 0.366E+03   0.174E+03 0.298E+03 -.396E+03   -.165E+02 -.218E+01 0.299E+02
   0.115E+03 0.360E+03 -.315E+03   -.135E+03 -.363E+03 0.332E+03   0.200E+02 0.260E+01 -.167E+02
   0.723E+02 0.388E+03 0.254E+03   -.748E+02 -.407E+03 -.263E+03   0.250E+01 0.187E+02 0.924E+01
   0.170E+03 0.972E+02 -.272E+03   -.186E+03 -.106E+03 0.305E+03   0.155E+02 0.918E+01 -.329E+02
   -.985E+02 -.837E+02 0.363E+03   0.116E+03 0.606E+02 -.389E+03   -.181E+02 0.232E+02 0.263E+02
   -.364E+03 -.981E+02 0.465E+03   0.383E+03 0.981E+02 -.491E+03   -.194E+02 -.545E-01 0.251E+02
   -.115E+02 -.289E+03 -.388E+03   0.351E+02 0.303E+03 0.415E+03   -.237E+02 -.144E+02 -.272E+02
   0.980E+02 0.370E+03 0.386E+03   -.108E+03 -.386E+03 -.403E+03   0.966E+01 0.161E+02 0.163E+02
   0.150E+03 -.409E+02 0.333E+03   -.139E+03 0.626E+02 -.351E+03   -.107E+02 -.218E+02 0.175E+02
   -.132E+03 -.131E+02 -.392E+03   0.124E+03 -.753E+01 0.416E+03   0.737E+01 0.207E+02 -.238E+02
   0.275E+03 -.152E+03 0.332E+03   -.274E+03 0.179E+03 -.342E+03   -.120E+01 -.267E+02 0.969E+01
   0.876E+02 0.550E+02 0.308E+03   -.699E+02 -.354E+02 -.323E+03   -.178E+02 -.196E+02 0.148E+02
   -.110E+03 -.250E+02 -.337E+03   0.971E+02 0.565E+01 0.357E+03   0.127E+02 0.194E+02 -.191E+02
   -.256E+03 0.113E+03 -.297E+03   0.255E+03 -.139E+03 0.312E+03   0.127E+01 0.265E+02 -.146E+02
   0.330E+03 -.347E+03 0.134E+03   -.349E+03 0.364E+03 -.143E+03   0.192E+02 -.174E+02 0.906E+01
   0.214E+03 -.399E+03 0.606E+02   -.223E+03 0.421E+03 -.636E+02   0.946E+01 -.219E+02 0.303E+01
   0.755E+02 0.162E+03 -.178E+03   -.674E+02 -.161E+03 0.174E+03   -.812E+01 -.167E+01 0.438E+01
   -.186E+03 -.365E+02 -.232E+03   0.188E+03 0.350E+02 0.227E+03   -.226E+01 0.147E+01 0.477E+01
   0.633E+02 0.326E+03 0.415E+01   -.730E+02 -.314E+03 -.272E+02   0.972E+01 -.111E+02 0.231E+02
   0.295E+03 0.212E+03 -.848E+02   -.317E+03 -.228E+03 0.647E+02   0.216E+02 0.155E+02 0.202E+02
   -.348E+03 -.276E+02 -.613E+02   0.368E+03 0.328E+02 0.374E+02   -.196E+02 -.518E+01 0.240E+02
   -.378E+03 -.366E+02 -.206E+02   0.396E+03 0.495E+02 -.828E+01   -.176E+02 -.130E+02 0.290E+02
   0.104E+03 -.338E+03 -.318E+02   -.116E+03 0.347E+03 0.544E+01   0.112E+02 -.976E+01 0.264E+02
   0.341E+03 0.188E+01 0.440E+02   -.361E+03 -.117E+02 -.174E+02   0.196E+02 0.983E+01 -.267E+02
   -.943E+01 0.119E+03 0.139E+02   0.506E+01 -.117E+03 0.132E+02   0.438E+01 -.200E+01 -.272E+02
   0.645E+03 -.215E+02 0.119E+03   -.681E+03 0.140E+02 -.951E+02   0.361E+02 0.757E+01 -.240E+02
   0.300E+03 0.473E+02 0.984E+01   -.328E+03 -.600E+02 -.131E+02   0.283E+02 0.127E+02 0.325E+01
   -.331E+03 0.342E+03 -.105E+03   0.348E+03 -.358E+03 0.113E+03   -.172E+02 0.154E+02 -.870E+01
   -.225E+03 0.509E+03 -.341E+02   0.237E+03 -.534E+03 0.382E+02   -.112E+02 0.256E+02 -.420E+01
   -.213E+03 -.208E+03 0.638E+02   0.226E+03 0.210E+03 -.382E+02   -.129E+02 -.226E+01 -.257E+02
   -.239E+03 -.180E+03 0.998E+02   0.256E+03 0.191E+03 -.782E+02   -.179E+02 -.113E+02 -.217E+02
   0.107E+02 -.399E+02 -.944E+02   -.202E+02 0.274E+02 0.980E+02   0.951E+01 0.125E+02 -.363E+01
 -----------------------------------------------------------------------------------------------
   -.200E+02 -.809E+01 -.179E+02   0.824E-12 0.124E-12 0.398E-12   0.202E+02 0.735E+01 0.176E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.31844      4.00212      5.38219        -0.017821     -0.005314      0.007329
     -1.12235      5.13407      7.59986         0.001510      0.000241     -0.006743
     12.04644      3.00540      1.46886        -0.004185      0.002362     -0.008920
      3.26495      7.74394      7.91932         0.011770      0.002324      0.005781
      4.58821      3.98208      8.22056        -0.005063      0.003360     -0.000807
     -1.13815     10.33846     10.68412        -0.020699      0.001413     -0.010352
      8.46014      6.74406      3.19609        -0.013297      0.007759     -0.008507
      8.35506      1.60978      3.29288        -0.004169     -0.001002     -0.002537
      8.71573      9.10660     12.79826        -0.003681     -0.002204     -0.000007
     -3.53439     11.39874     12.58487         0.008799     -0.003497      0.002327
      5.62388      8.84084     12.66590         0.002496     -0.000768      0.001817
     -5.08885      9.09849      1.66113        -0.001789      0.000126      0.003750
      1.57142      2.89957      1.30072        -0.001305     -0.002663      0.000230
     12.30627      2.85432     12.46471        -0.002542      0.002215     -0.006576
      9.86464      4.26951      3.37697        -0.005019      0.002463     -0.006166
      5.27598      1.70291      3.17547        -0.001978      0.005205     -0.002294
      1.65267      5.13123     10.99647        -0.002766     -0.006655     -0.001261
      8.72030      1.36670      6.21900         0.005564      0.002480      0.004472
     -1.08459     10.46547      7.64010         0.011424     -0.003086     -0.000078
      5.47885      6.81494      3.27136        -0.005268     -0.000142      0.000308
      1.87553     10.50145     10.94639        -0.004279     -0.000926      0.002141
     -2.60662      7.80666     10.57889         0.000558      0.003229     -0.005240
      8.66417      6.57799      6.35633         0.002811      0.001707      0.001523
     -1.36998      5.04943     10.75058         0.010301     -0.020230     -0.003535
      5.57768      1.59102      6.41183         0.007098      0.000291      0.006924
      5.69965      6.44164      6.52713         0.001020     -0.004829      0.011675
     -2.65327      7.72748      7.42701         0.003358     -0.000670     -0.017562
      3.61919      4.32185      2.79981        -0.012790      0.009854     -0.004570
      3.25255      7.74073     11.11477        -0.007502     -0.008512      0.007363
     10.25311      4.11185      6.47751         0.009127     -0.003758     -0.003217
      2.97244      0.26372      1.83406        -0.000447      0.003060      0.012062
      1.80810      5.23949      7.76837         0.005343      0.000127      0.004921
      2.06128     10.40372      7.76112         0.003406      0.002959     -0.002344
      1.87048      2.45827     12.18738        -0.017553      0.001866     -0.008484
      5.33523      9.37997      1.72740         0.004027      0.003388      0.005672
      4.29198     11.65942     12.32431         0.001729      0.021066     -0.004353
     10.64525      0.40864      1.46573         0.001593     -0.001546      0.002342
     11.89864      1.25157      1.44639         0.000406     -0.000645     -0.003727
     -1.14539      8.71301     10.46942         0.003030     -0.001146     -0.007786
     -0.01802      5.26008     11.43306        -0.002073     -0.000989     -0.000294
     -1.61150      6.56742      7.03406         0.002032      0.000935     -0.006249
      2.14433      6.70158      7.31298         0.009265      0.006228     -0.001760
      7.05828      1.81493      6.66495         0.000120      0.007175      0.001704
      5.11019     10.42416     12.07014         0.003210     -0.004306     -0.005906
      6.76478      9.83333      1.76550        -0.000906      0.001922      0.001548
     -4.98146     10.43985     12.65511        -0.003133     -0.000851      0.010560
      8.51662      3.17799      3.49535        -0.007878      0.002248      0.002968
      5.38944      4.90611      6.77262        -0.003037     -0.004811      0.000238
      4.70278      3.24870      2.54889         0.000386      0.004029      0.003902
      2.45577      8.94698     11.53802        -0.005887     -0.004307      0.012316
      0.63780     10.09572      7.35234         0.003306     -0.006560     -0.006685
      9.34328      5.13928      7.15619         0.005964      0.007558      0.002666
      0.35659      2.33240     12.00467         0.001036     -0.013469     -0.015984
      2.08885      1.47845      2.14774        -0.001682     -0.003152     -0.000332
      6.97686      6.54236      2.54972        -0.008258     -0.002905      0.000503
     11.11709      3.36826      2.66592        -0.010330     -0.003050     -0.004342
     -2.25454     10.72093     11.73529        -0.002794     -0.006104     -0.001413
     -1.90322      3.65903     11.02397         0.003020      0.004519     -0.004620
     -1.98887      3.89152      7.04800         0.009133      0.000521     -0.010326
      4.71143      7.23871      7.43367         0.009812      0.000649      0.012120
      5.14793      0.15439      6.58792         0.006999     -0.000489     -0.002835
      4.67244      7.76918     11.62036        -0.000557     -0.002870      0.005950
      4.91837      8.44248      2.84064         0.000150      0.004856      0.003047
      4.23019      0.39786      2.71404        -0.001920      0.004573      0.009947
     -3.85561      7.57444      6.51306         0.003829      0.000920     -0.013776
      2.37112      3.61475     11.30151        -0.006286     -0.007841     -0.010307
      2.51389      4.29809      1.76807         0.003076     -0.004174     -0.003258
      2.97141     11.69052     11.60616        -0.001443     -0.002994      0.003564
      8.83706      8.30408      3.12421        -0.008749     -0.007087      0.004386
      2.63323     11.63140      7.10382        -0.000006      0.005346      0.006628
      2.91531      4.29330      7.30762         0.006872     -0.001260      0.001360
     -3.95549      8.29478     11.45512         0.000079      0.002568     -0.003737
      9.41619      1.01208      2.08265        -0.000383      0.003794      0.000535
     -0.08602      3.05222      1.54254         0.001719      0.002284      0.015993
      0.28114     10.84285     11.25516         0.007473      0.001325      0.010699
     -2.33240      6.12953     11.11085        -0.004221      0.008971     -0.003971
      0.45020      4.89837      7.10136         0.008088      0.007134     -0.005999
      2.94839      9.17720      7.26513         0.014088      0.005893      0.002083
      4.77872      2.50058      7.40442         0.000340     -0.003669      0.004283
      7.24727      8.50571     12.51163         0.002976      0.000138     -0.003451
      4.39924     10.67954      2.05775         0.001421      0.003664      0.003755
      2.58210      1.20483     11.75873         0.005547     -0.006672      0.001677
      9.55870      5.75282      2.58235        -0.004628     -0.004240     -0.007107
      7.04994      6.79849      7.08053         0.002073     -0.004919      0.005677
      6.87807      1.24096      2.82259         0.005029     -0.001879      0.000099
     -1.94137      9.02566      7.12410         0.002935     -0.000613     -0.009660
      2.57491      6.46824     11.56605         0.002543     -0.002826      0.007958
      4.25607      5.70578      2.76727        -0.010206      0.002032      0.006852
     11.63522      1.27907     12.15981        -0.014482     -0.004956     -0.000003
     -4.33031     10.61524      2.09116         0.005322     -0.002234      0.001045
      9.75324      2.69889      6.70829         0.004195      0.004703     -0.001966
     11.75958      3.35829     13.99278         0.012745      0.002987      0.000083
     -1.37759     11.01099      9.21006         0.011043     -0.003093     -0.000101
     -1.09372      5.12261      9.19706         0.008058     -0.001448     -0.002721
      3.28479      7.71608      9.52375        -0.002852     -0.000168      0.006448
      5.16793      2.11952      5.00163        -0.000682      0.005966      0.001786
      4.86840      8.89821      0.36093         0.002143      0.002058      0.003642
      3.35793      0.27132      0.35625         0.008445      0.000678      0.000005
     10.53270      4.46433      5.04853         0.000382      0.002227     -0.003271
      5.38845      6.74318      5.08763        -0.000247      0.007159      0.002725
     -3.05539      7.51764      8.85992        -0.003700      0.003459     -0.001915
      1.66987      5.26194      9.25246         0.000791      0.009688     -0.005237
      2.97737      4.04792      4.17952        -0.007932     -0.004228      0.004472
      3.84903     11.60623     13.87418         0.000780     -0.004821      0.001680
     -4.62794      8.48652      0.11797         0.000889     -0.008372      0.003184
      8.81606      0.81743      4.61204        -0.001143      0.000510      0.006729
      2.27894     10.45390      9.24739        -0.003184     -0.004383      0.000240
      2.20018      2.80269     13.62272        -0.017813      0.004935     -0.006498
      8.28633      6.29207      4.75642        -0.004123     -0.007817      0.003094
 -----------------------------------------------------------------------------------
    total drift:                                0.247378     -0.745083     -0.347539


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1000.95462820 eV

  energy  without entropy=    -1000.93018702  energy(sigma->0) =    -1000.94240761
 
 d Force =-0.4416583E-05[-0.332E-04, 0.244E-04]  d Energy = 0.6146365E-05-0.106E-04
 d Force =-0.2008954E+00[-0.201E+00,-0.201E+00]  d Ewald  =-0.2075258E+00 0.663E-02


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


    POTLOK:  cpu time      2.2272: real time      2.2332


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


 stress matrix after NEB project (eV)
      0.02485     -0.01795      0.01829
     -0.01857     -0.00953      0.00528
      0.01979      0.00379     -0.14845
  FORCES: max atom, RMS     0.023187    0.010442
  FORCE total and by dimension    0.109023    0.021066
  Stress total and by dimension    0.155505    0.148451


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    199.5174: real time    200.1199
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    54831. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6819. kBytes
   fftplans  :       1525. kBytes
   grid      :       6169. kBytes
   one-center:        484. kBytes
   wavefun   :       9834. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1724.243
                            User time (sec):     1706.510
                          System time (sec):       17.733
                         Elapsed time (sec):     1730.051
  
                   Maximum memory used (kb):      370028.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1762576
                          Major page faults:            0
                 Voluntary context switches:        27351
